Gaussian 09 GINC-KIMIK2075 CBGUSER 000197216 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 396.2225999999997 0 1 AuxInfo=1/0/N:20,21,28,25,29,13,14,27,15,16,24,11,26,12,30,19,22,17,18,23,10,9,6,7,8,3,2,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,10.3,13.3,15.3,16.3,19.3,20.3,25.1,28.1,29.1/rA:58OOOO1O1OOO1NNCCCCCC3CC3C3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s11;s11;s12;s13;s14;s2;s4s9s17;s16;s15;s15;s3s17;s1s5s19;s10s22;s16;s6s19;s24;s25;s26s28;s7s8s27;s11;s12;s13;s13;s14;s14;s15;s9;s17;s20;s20;s20;s21;s21;s21;s22;s24;s25;s27;s27;s28;s29;s2;s10;s10;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1813.inp" -scrdir="/scratch/" chk=000197216.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197216 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 20 20 20 21 21 21 22 22 24 24 25 25 26 27 27 27 28 28 29 12 23 17 53 22 56 18 23 26 57 30 58 30 11 18 38 24 54 55 12 13 31 14 32 15 33 34 16 35 36 20 21 37 19 25 18 22 39 23 26 40 41 42 43 44 45 24 46 27 47 28 48 29 30 49 50 29 51 52 1.4652 1.3791 1.4287 1.003 1.4273 0.9875 1.2308 1.2204 1.3471 1.0334 1.3741 1.0012 1.2098 1.486 1.3738 1.0219 1.4924 1.0183 1.0226 1.5549 1.5382 1.1293 1.5263 1.1144 1.5443 1.1074 1.1112 1.4961 1.127 1.1092 1.5345 1.5318 1.119 1.4148 1.3925 1.5375 1.5458 1.1195 1.4593 1.4133 1.0952 1.0953 1.0958 1.101 1.0956 1.0937 1.5583 1.1224 1.5445 1.1227 1.4089 1.0869 1.4153 1.5003 1.1102 1.1181 1.3846 1.093 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 22 26 30 11 11 18 24 24 54 9 9 9 12 12 13 1 1 1 11 11 14 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 20 20 21 14 14 19 2 2 2 18 18 22 4 4 9 16 16 23 15 15 15 40 40 41 15 15 15 43 43 44 3 3 3 17 17 24 1 1 5 10 10 10 22 22 27 16 16 28 6 6 19 24 24 24 30 30 49 25 25 29 26 26 28 7 7 8 1 2 3 6 7 9 9 9 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 23 53 56 57 58 18 38 38 54 55 55 12 13 31 13 31 31 11 14 32 14 32 32 15 33 34 33 34 34 16 35 36 35 36 36 20 21 37 21 37 37 19 25 25 18 22 39 22 39 39 9 17 17 23 26 26 40 41 42 41 42 42 43 44 45 44 45 45 17 24 46 24 46 46 5 19 19 22 27 47 27 47 47 28 48 48 19 29 29 30 49 50 49 50 50 29 51 51 28 52 52 8 27 27 119.3713 110.4835 110.5885 112.8536 112.6248 120.806 115.8148 123.1405 110.744 111.0017 106.9507 109.0972 110.8196 108.6155 110.2305 108.4311 109.5944 103.5492 112.0519 105.0746 113.6725 110.7389 111.1841 113.4645 109.13 109.5833 109.5026 109.556 105.2803 111.9897 110.8125 110.0424 107.4912 112.2251 103.9649 109.3618 111.8486 108.3895 110.7237 108.1777 108.2348 117.7946 121.9455 120.2051 108.9356 107.6174 105.5238 113.4422 111.3768 109.5689 123.3805 118.3834 118.2301 120.9421 118.7854 120.2096 111.8673 111.6984 111.0767 107.5308 107.1266 107.2918 111.3514 111.2184 112.1508 106.7112 107.9125 107.233 108.3506 107.7357 102.8526 115.0805 110.9247 111.0836 115.1479 119.4744 125.3724 110.0065 108.8176 112.6961 108.745 107.8255 108.6707 119.9832 120.5355 119.4735 123.1304 115.8968 120.9728 110.5206 111.1035 109.1131 110.8786 109.1377 105.9548 121.2605 119.0298 119.7083 118.7293 118.9826 122.2881 119.9145 110.3909 129.6936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 12 12 53 53 53 56 56 56 57 57 58 58 18 18 18 38 38 38 11 11 38 38 54 54 54 55 55 55 9 9 9 13 13 13 31 31 31 9 9 9 12 12 12 31 31 31 1 1 1 11 11 11 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 13 21 21 21 37 37 37 13 13 13 20 20 20 37 37 37 14 14 25 25 14 14 19 19 2 2 22 22 39 39 2 2 2 18 18 18 39 39 39 16 16 26 26 16 16 23 23 3 3 3 17 17 17 46 46 46 10 10 10 22 22 22 47 47 47 16 16 48 48 6 6 19 19 24 24 49 49 50 50 25 25 51 51 1 1 1 1 1 2 2 2 3 3 3 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 12 12 12 23 23 17 17 17 22 22 22 26 26 30 30 11 11 11 11 11 11 18 18 18 18 24 24 24 24 24 24 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 25 25 25 25 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 29 29 29 29 11 14 32 5 19 18 22 39 17 24 46 19 29 8 27 12 13 31 12 13 31 4 17 4 17 22 27 47 22 27 47 1 14 32 1 14 32 1 14 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 20 21 37 20 21 37 20 21 37 19 25 19 25 19 25 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23 26 23 26 28 48 28 48 4 9 4 9 4 9 3 24 46 3 24 46 3 24 46 1 5 1 5 6 29 6 29 10 27 47 10 27 47 10 27 47 30 49 50 30 49 50 30 49 50 29 51 29 51 28 52 28 52 7 8 7 8 7 8 26 52 26 52 162.6924 39.7893 -81.0673 169.443 -9.764 -4.8867 -128.2691 114.7988 52.8203 -72.2775 170.3124 4.0585 -175.9247 -2.2091 177.4567 -122.3471 116.1088 -4.3341 52.2125 -69.3316 170.2255 -5.4184 175.4853 -179.5681 1.3356 168.1069 49.0695 -71.5353 -73.2506 167.712 47.1073 -59.915 61.9099 -172.082 61.9859 -176.1892 -50.181 -178.0439 -56.219 69.7892 -60.8319 176.771 61.9697 178.2924 55.8953 -58.906 59.0273 -63.3698 -178.1711 -49.2793 70.7382 -174.8378 -166.253 -46.2355 68.1885 67.9745 -172.008 -57.584 179.3538 -57.6215 61.625 -58.4557 64.5689 -176.1845 56.5372 179.5618 -61.1916 31.1279 -151.5615 -90.8113 86.4993 155.4794 -27.2101 63.4991 -57.0995 -176.8483 -60.1912 179.2101 59.4614 -178.6394 60.762 -58.9867 65.6252 -175.4957 -55.4178 -172.126 -53.247 66.831 -53.7125 65.1665 -174.7556 -1.4118 175.7111 -178.7712 -1.6483 -177.8755 3.1457 -0.6285 -179.6072 -1.8978 177.2445 117.9384 -62.9193 -117.8832 61.2591 -73.5052 47.132 174.3013 165.9109 -73.4519 53.7174 40.7564 161.3936 -71.4371 -10.8363 170.044 172.0816 -7.0381 -177.241 2.7414 -0.0965 179.886 172.5158 -68.4024 49.258 51.5427 170.6245 -71.7152 -75.5461 43.5357 161.1961 48.9611 -74.567 168.9731 -70.8627 165.6092 49.1493 172.0148 48.4867 -67.9732 1.9106 -178.5247 -179.0998 0.4649 178.4692 -1.5098 -1.5145 178.5065 -120.7858 58.8377 2.8723 -177.5043 119.217 -61.1595 -0.8314 179.1469 179.6068 -0.4149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 348 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 23752 LenP2D= 71707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.42D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00244 0.00268 0.00285 0.00307 0.00344 0.00401 0.00468 0.00494 0.00704 0.00823 0.00923 0.01166 0.01253 0.01294 0.01359 0.01522 0.01640 0.01784 0.01919 0.02027 0.02037 0.02076 0.02096 0.02123 0.02169 0.02191 0.02446 0.02807 0.02958 0.03149 0.03307 0.03522 0.03704 0.03993 0.04112 0.04360 0.04509 0.04582 0.04652 0.04686 0.04788 0.04845 0.04913 0.04937 0.05019 0.05167 0.05377 0.05408 0.05428 0.05493 0.05521 0.05615 0.05804 0.05980 0.06492 0.07188 0.07556 0.08086 0.08279 0.08657 0.08884 0.09334 0.09479 0.10558 0.12476 0.12874 0.14741 0.15397 0.15911 0.15975 0.15991 0.15999 0.15999 0.16000 0.16002 0.16004 0.16006 0.16036 0.16056 0.16128 0.16275 0.16417 0.16612 0.16744 0.16994 0.17375 0.17438 0.17932 0.18619 0.18862 0.19549 0.20037 0.21644 0.22099 0.22317 0.22741 0.23539 0.23638 0.24265 0.24553 0.24897 0.25099 0.25241 0.25558 0.26362 0.27169 0.27365 0.28183 0.28267 0.28614 0.28784 0.28957 0.29242 0.29349 0.29935 0.30507 0.30845 0.31220 0.31296 0.31379 0.31621 0.31705 0.31766 0.32117 0.32257 0.32445 0.32500 0.32581 0.32651 0.32886 0.32971 0.33657 0.33772 0.34095 0.34159 0.34190 0.34216 0.34329 0.34470 0.34648 0.35000 0.35204 0.36124 0.37290 0.39849 0.40169 0.41026 0.42244 0.42593 0.43098 0.43844 0.44088 0.44471 0.45820 0.46613 0.47190 0.47265 0.48172 0.49055 0.49948 0.50361 0.50933 0.55594 0.77070 0.88264 0.93211 0.99423 RFO step: Lambda=-1.46113035D-07. 1 2 3 0.00165354 0.00000163 0.00000000 0.00000056 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 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 2.85418 2.62756 2.76091 1.89498 2.78247 1.87854 2.42326 2.40087 2.59621 1.93443 2.65182 1.88917 2.36586 2.79228 2.57535 1.93736 2.79460 1.93946 1.94014 2.92399 2.92886 2.08858 2.89714 2.09410 2.93077 2.09867 2.09339 2.86570 2.10319 2.09077 2.92349 2.92598 2.09783 2.69404 2.66259 2.91754 2.93175 2.09651 2.77775 2.71620 2.09276 2.09027 2.08891 2.08743 2.08931 2.09386 2.94527 2.08568 2.94485 2.10483 2.68847 2.06953 2.68018 2.86687 2.08312 2.08488 2.65683 2.07054 2.06582 2.07447 1.85016 1.86642 1.88645 1.92241 2.16611 2.01784 2.09369 1.97883 2.00049 1.95945 1.89256 1.95322 1.85692 1.95076 1.88805 1.91882 1.81695 1.94231 1.84889 1.99859 1.91369 1.93443 2.00714 1.88094 1.89575 1.89675 1.91695 1.86054 1.94980 1.92306 1.88851 1.91807 1.92502 1.85692 1.91315 1.95935 1.88427 1.93379 1.88530 1.88565 2.06793 2.12988 2.08351 1.90044 1.89424 1.89103 2.01566 1.90224 1.85664 2.16836 2.07380 2.04075 2.11723 2.09896 2.06493 1.93384 1.94634 1.93712 1.88151 1.87875 1.88367 1.95576 1.92774 1.93143 1.87249 1.89646 1.87726 1.87982 1.89005 1.82859 2.00937 1.92892 1.91746 2.05234 2.07981 2.15103 1.95822 1.89861 1.97041 1.90784 1.85696 1.86899 2.09467 2.09259 2.09584 2.13175 2.06378 2.08761 1.92235 1.92438 1.88406 1.90764 1.91536 1.90991 2.11621 2.08581 2.08116 2.08480 2.06957 2.12874 2.12923 1.94196 2.21149 2.91811 0.75659 -1.34729 2.89314 -0.25226 0.02263 -2.18467 2.08932 0.89998 -1.28344 2.95407 0.07293 -3.05763 -0.06238 3.04710 -2.11830 2.00516 -0.09097 0.90982 -1.24990 2.93716 -0.09204 3.07523 -3.11552 0.05175 2.76488 0.65188 -1.42013 -1.23701 2.93317 0.86117 -0.95052 1.17410 -2.92222 1.21068 -2.94788 -0.76101 -2.95760 -0.83298 1.35388 -1.06343 3.10156 1.09229 3.09310 0.97490 -1.03437 0.99613 -1.12207 -3.13134 -0.86301 1.27430 -2.98535 -2.91751 -0.78020 1.24334 1.18974 -2.95614 -0.93260 3.04128 -1.08490 0.99164 -1.13234 1.02467 3.10122 0.89686 3.05386 -1.15277 0.52663 -2.68092 -1.61353 1.46210 2.62774 -0.57981 1.10221 -0.99372 -3.09461 -1.06974 3.11752 1.01662 -3.13198 1.05527 -1.04562 1.11654 -3.08002 -1.00314 -3.02123 -0.93460 1.14228 -0.95920 1.12743 -3.07887 -0.02125 3.04999 -3.09867 -0.02743 -3.07513 0.08065 -0.00007 -3.12748 -0.12086 2.99650 2.01473 -1.15110 -2.18049 0.93687 -1.15768 0.95254 3.13747 2.98661 -1.18635 0.99858 0.87380 2.98403 -1.11423 -0.13669 3.00086 3.07392 -0.07171 -3.09115 0.03927 -0.01782 3.11259 2.97745 -1.19805 0.81459 0.87281 2.98050 -1.29005 -1.31805 0.78963 2.80227 0.80770 -1.29902 2.89865 -1.33593 2.84054 0.75502 2.94234 0.83563 -1.24989 0.01620 -3.12707 -3.13960 0.00031 3.10763 -0.02147 -0.02321 3.13087 -1.82823 1.27940 0.28851 -2.88705 2.38307 -0.79248 -0.00427 3.12439 3.13899 -0.01553 0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00000 -0.00008 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 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0.00017 -0.00018 0.00007 -0.00007 -0.00004 -0.00001 0.00003 -0.00001 0.00008 0.00000 -0.00008 -0.00001 0.00006 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00006 -0.00006 0.00000 0.00003 0.00008 -0.00009 0.00012 0.00007 0.00004 -0.00083 0.00042 -0.00036 -0.00034 -0.00046 -0.00027 -0.00021 -0.00026 0.00009 0.00022 -0.00002 0.00035 0.00038 0.00018 0.00029 0.00045 0.00024 0.00035 0.00019 0.00030 0.00013 0.00023 0.00054 0.00030 0.00035 0.00039 0.00015 0.00020 -0.00089 -0.00093 -0.00087 -0.00078 -0.00082 -0.00076 -0.00073 -0.00077 -0.00071 0.00063 0.00060 0.00055 0.00035 0.00032 0.00027 0.00037 0.00035 0.00030 -0.00043 -0.00016 -0.00013 -0.00042 -0.00015 -0.00012 -0.00042 -0.00015 -0.00012 -0.00012 -0.00008 -0.00007 -0.00010 -0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00025 0.00029 0.00007 0.00011 0.00004 0.00007 -0.00004 -0.00001 -0.00003 -0.00005 -0.00001 -0.00004 -0.00008 -0.00005 -0.00007 -0.00007 -0.00003 -0.00006 -0.00011 -0.00008 -0.00010 -0.00008 -0.00005 -0.00007 0.00023 0.00007 0.00019 0.00004 0.00000 -0.00017 0.00003 -0.00014 0.00149 0.00139 0.00149 0.00139 0.00130 0.00120 -0.00064 -0.00076 -0.00080 -0.00064 -0.00076 -0.00080 -0.00035 -0.00047 -0.00052 -0.00058 0.00074 -0.00043 0.00090 0.00007 -0.00006 -0.00009 -0.00021 -0.00042 -0.00013 -0.00018 -0.00039 -0.00010 -0.00015 -0.00030 0.00000 -0.00005 -0.00019 -0.00017 -0.00019 -0.00041 -0.00038 -0.00041 -0.00034 -0.00032 -0.00034 -0.00009 -0.00015 0.00008 0.00003 -0.00012 -0.00012 0.00000 0.00000 -0.00098 -0.00058 -0.00094 -0.00054 -0.00096 -0.00056 0.00008 0.00008 0.00013 0.00013 2.85428 2.62748 2.76098 1.89493 2.78251 1.87854 2.42322 2.40095 2.59620 1.93444 2.65177 1.88916 2.36593 2.79222 2.57531 1.93735 2.79463 1.93952 1.94017 2.92393 2.92879 2.08858 2.89714 2.09408 2.93072 2.09870 2.09338 2.86567 2.10322 2.09080 2.92350 2.92595 2.09784 2.69403 2.66258 2.91753 2.93166 2.09653 2.77783 2.71631 2.09278 2.09029 2.08894 2.08745 2.08933 2.09388 2.94531 2.08562 2.94488 2.10478 2.68847 2.06953 2.68019 2.86695 2.08312 2.08486 2.65680 2.07053 2.06584 2.07435 1.85007 1.86632 1.88639 1.92251 2.16603 2.01788 2.09373 1.97878 2.00050 1.95937 1.89277 1.95315 1.85673 1.95084 1.88797 1.91886 1.81693 1.94226 1.84891 1.99866 1.91363 1.93447 2.00708 1.88097 1.89573 1.89679 1.91694 1.86058 1.94971 1.92313 1.88848 1.91829 1.92484 1.85693 1.91307 1.95936 1.88428 1.93386 1.88529 1.88565 2.06790 2.12990 2.08353 1.90045 1.89425 1.89128 2.01563 1.90204 1.85663 2.16832 2.07379 2.04079 2.11715 2.09897 2.06499 1.93382 1.94634 1.93715 1.88149 1.87876 1.88368 1.95575 1.92771 1.93137 1.87253 1.89648 1.87728 1.87987 1.88994 1.82874 2.00935 1.92885 1.91749 2.05223 2.07990 2.15105 1.95827 1.89878 1.97023 1.90791 1.85689 1.86894 2.09466 2.09262 2.09582 2.13182 2.06378 2.08753 1.92234 1.92444 1.88404 1.90759 1.91538 1.90991 2.11622 2.08579 2.08118 2.08485 2.06952 2.12875 2.12925 1.94204 2.21140 2.91823 0.75666 -1.34725 2.89231 -0.25184 0.02226 -2.18501 2.08886 0.89971 -1.28365 2.95380 0.07302 -3.05741 -0.06241 3.04745 -2.11792 2.00534 -0.09068 0.91027 -1.24966 2.93751 -0.09185 3.07552 -3.11539 0.05198 2.76542 0.65218 -1.41977 -1.23663 2.93332 0.86137 -0.95141 1.17317 -2.92308 1.20990 -2.94871 -0.76178 -2.95833 -0.83376 1.35317 -1.06280 3.10216 1.09284 3.09344 0.97522 -1.03410 0.99650 -1.12172 -3.13105 -0.86344 1.27414 -2.98548 -2.91793 -0.78035 1.24322 1.18931 -2.95629 -0.93272 3.04116 -1.08499 0.99157 -1.13244 1.02461 3.10116 0.89682 3.05387 -1.15276 0.52689 -2.68064 -1.61346 1.46221 2.62778 -0.57974 1.10217 -0.99373 -3.09465 -1.06978 3.11751 1.01659 -3.13206 1.05523 -1.04570 1.11647 -3.08005 -1.00320 -3.02134 -0.93468 1.14217 -0.95928 1.12739 -3.07895 -0.02102 3.05007 -3.09848 -0.02739 -3.07513 0.08048 -0.00003 -3.12762 -0.11937 2.99789 2.01622 -1.14970 -2.17919 0.93807 -1.15832 0.95179 3.13667 2.98597 -1.18711 0.99777 0.87345 2.98356 -1.11475 -0.13727 3.00161 3.07349 -0.07081 -3.09108 0.03921 -0.01791 3.11238 2.97703 -1.19818 0.81441 0.87242 2.98040 -1.29020 -1.31835 0.78963 2.80222 0.80751 -1.29919 2.89846 -1.33634 2.84016 0.75462 2.94200 0.83531 -1.25023 0.01610 -3.12722 -3.13953 0.00034 3.10751 -0.02159 -0.02321 3.13087 -1.82921 1.27882 0.28757 -2.88759 2.38212 -0.79304 -0.00419 3.12447 3.13912 -0.01540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.008161 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 20 20 20 21 21 21 22 22 24 24 25 25 26 27 27 27 28 28 29 12 23 17 53 22 56 18 23 26 57 30 58 30 11 18 38 24 54 55 12 13 31 14 32 15 33 34 16 35 36 20 21 37 19 25 18 22 39 23 26 40 41 42 43 44 45 24 46 27 47 28 48 29 30 49 50 29 51 52 1.5104 1.3904 1.461 1.0028 1.4724 0.9941 1.2823 1.2705 1.3739 1.0237 1.4033 0.9997 1.252 1.4776 1.3628 1.0252 1.4788 1.0263 1.0267 1.5473 1.5499 1.1052 1.5331 1.1081 1.5509 1.1106 1.1078 1.5165 1.113 1.1064 1.547 1.5484 1.1101 1.4256 1.409 1.5439 1.5514 1.1094 1.4699 1.4373 1.1074 1.1061 1.1054 1.1046 1.1056 1.108 1.5586 1.1037 1.5583 1.1138 1.4227 1.0951 1.4183 1.5171 1.1023 1.1033 1.4059 1.0957 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 17 22 26 30 11 11 18 24 24 54 9 9 9 12 12 13 1 1 1 11 11 14 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 20 20 21 14 14 19 2 2 2 18 18 22 4 4 9 16 16 23 15 15 15 40 40 41 15 15 15 43 43 44 3 3 3 17 17 24 1 1 5 10 10 10 22 22 27 16 16 28 6 6 19 24 24 24 30 30 49 25 25 29 26 26 28 7 7 8 1 2 3 6 7 9 9 9 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 23 53 56 57 58 18 38 38 54 55 55 12 13 31 13 31 31 11 14 32 14 32 32 15 33 34 33 34 34 16 35 36 35 36 36 20 21 37 21 37 37 19 25 25 18 22 39 22 39 39 9 17 17 23 26 26 40 41 42 41 42 42 43 44 45 44 45 45 17 24 46 24 46 46 5 19 19 22 27 47 27 47 47 28 48 48 19 29 29 30 49 50 49 50 50 29 51 51 28 52 52 8 27 27 118.8585 106.0061 106.9378 108.0854 110.1459 124.1091 115.6135 119.9593 113.3786 114.6194 112.268 108.4354 111.9115 106.3935 111.7703 108.1776 109.94 104.1037 111.2864 105.9337 114.5105 109.6465 110.8346 115.0007 107.7698 108.6186 108.676 109.8331 106.601 111.7153 110.1831 108.2037 109.8972 110.2957 106.3939 109.6152 112.2627 107.9606 110.7981 108.0195 108.0399 118.4838 122.0333 119.3763 108.8873 108.5317 108.3481 115.4889 108.9905 106.3779 124.2379 118.8199 116.9264 121.3083 120.2613 118.3115 110.8011 111.5173 110.989 107.8024 107.6443 107.9264 112.0567 110.4512 110.6625 107.2857 108.6589 107.5591 107.7059 108.2917 104.7704 115.1285 110.5188 109.8626 117.5903 119.1646 123.2448 112.1976 108.7826 112.8961 109.311 106.3958 107.085 120.0159 119.8966 120.0825 122.1401 118.2457 119.6112 110.1426 110.2591 107.9488 109.2995 109.7423 109.4298 121.25 119.5083 119.2417 119.4501 118.5778 121.9681 121.9957 111.2662 126.709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 23 12 12 53 53 53 56 56 56 57 57 58 58 18 18 18 38 38 38 11 11 38 38 54 54 54 55 55 55 9 9 9 13 13 13 31 31 31 9 9 9 12 12 12 31 31 31 1 1 1 11 11 11 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 13 21 21 21 37 37 37 13 13 13 20 20 20 37 37 37 14 14 25 25 14 14 19 19 2 2 22 22 39 39 2 2 2 18 18 18 39 39 39 16 16 26 26 16 16 23 23 3 3 3 17 17 17 46 46 46 10 10 10 22 22 22 47 47 47 16 16 48 48 6 6 19 19 24 24 49 49 50 50 25 25 51 1 1 1 1 1 2 2 2 3 3 3 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 12 12 12 23 23 17 17 17 22 22 22 26 26 30 30 11 11 11 11 11 11 18 18 18 18 24 24 24 24 24 24 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 25 25 25 25 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 29 29 29 11 14 32 5 19 18 22 39 17 24 46 19 29 8 27 12 13 31 12 13 31 4 17 4 17 22 27 47 22 27 47 1 14 32 1 14 32 1 14 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 20 21 37 20 21 37 20 21 37 19 25 19 25 19 25 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23 26 23 26 28 48 28 48 4 9 4 9 4 9 3 24 46 3 24 46 3 24 46 1 5 1 5 6 29 6 29 10 27 47 10 27 47 10 27 47 30 49 50 30 49 50 30 49 50 29 51 29 51 28 52 28 52 7 8 7 8 7 8 26 52 26 167.1956 43.3495 -77.1942 165.7647 -14.4536 1.2964 -125.1724 119.7091 51.5651 -73.5359 169.2555 4.1786 -175.1892 -3.5744 174.5862 -121.3698 114.8871 -5.2123 52.1291 -71.614 168.2866 -5.2738 176.1975 -178.5062 2.9651 158.416 37.3499 -81.3672 -70.8755 168.0584 49.3412 -54.4606 67.2711 -167.4306 69.3671 -168.9012 -43.6029 -169.4582 -47.7265 77.5718 -60.9301 177.7061 62.5834 177.2214 55.8576 -59.2651 57.0738 -64.29 -179.4127 -49.4467 73.0122 -171.0477 -167.1609 -44.702 71.2381 68.1668 -169.3743 -53.4342 174.2523 -62.1605 56.817 -64.8782 58.7091 177.6865 51.3862 174.9735 -66.049 30.1738 -153.6056 -92.4486 83.7721 150.5585 -33.2209 63.1522 -56.9357 -177.3082 -61.2913 178.6208 58.2483 -179.4494 60.4627 -59.9098 63.9728 -176.4719 -57.4756 -173.1038 -53.5486 65.4478 -54.9582 64.5971 -176.4065 -1.2174 174.7518 -177.5409 -1.5716 -176.1919 4.6206 -0.004 -179.1915 -6.925 171.6867 115.4354 -65.9529 -124.933 53.6787 -66.3302 54.5768 179.7639 171.1201 -67.973 57.2141 50.0652 170.9722 -63.8407 -7.8319 171.9369 176.1225 -4.1087 -177.1096 2.2498 -1.0211 178.3383 170.5955 -68.6431 46.6725 50.0085 170.7699 -73.9145 -75.5187 45.2427 160.5583 46.2776 -74.4284 166.0804 -76.5432 162.7508 43.2597 168.5839 47.8778 -71.6133 0.928 -179.1682 -179.8861 0.0178 178.0543 -1.2299 -1.33 179.3858 -104.7501 73.304 16.5304 -165.4155 136.5399 -45.406 -0.2447 179.0143 179.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:20,21,28,25,29,13,14,27,15,16,24,11,26,12,30,19,22,17,18,23,10,9,6,7,8,3,2,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,10.3,13.3,15.3,16.3,19.3,20.3,25.1,28.1,29.1/rA:58OOOO1O1OOO1NNCCCCCC3CC3C3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s11;s11;s12;s13;s14;s2;s4s9s17;s16;s15;s15;s3s17;s1s5s19;s10s22;s16;s6s19;s24;s25;s26s28;s7s8s27;s11;s12;s13;s13;s14;s14;s15;s9;s17;s20;s20;s20;s21;s21;s21;s22;s24;s25;s27;s27;s28;s29;s2;s10;s10;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1873176 0.1330540 0.0928056 -18.76584 -18.76179 -18.76041 -14.03976 -13.99286 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.5423 -1.0429 -4.7669 4.9096 -182.2110 -172.2624 -181.6945 -5.2064 -11.4666 1.8152 -3.4884 6.4602 -2.9719 -5.2064 -11.4666 1.8152 84.5405 -54.2003 -34.6372 -6.6984 -20.2155 -19.6118 18.6558 -16.1063 -28.9243 -11.4152 -8523.4810 -5532.6540 -1500.7530 51.4662 -190.3042 295.4258 -140.1197 35.9500 -49.8627 -2482.4390 -1663.9524 -1247.4538 -19.3054 63.3463 63.5270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:20,21,28,25,29,13,14,27,15,16,24,11,26,12,30,19,22,17,18,23,10,9,6,7,8,3,2,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,10.3,13.3,15.3,16.3,19.3,20.3,25.1,28.1,29.1/rA:58OOOO1O1OOO1NNCCCCCC3CC3C3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s11;s11;s12;s13;s14;s2;s4s9s17;s16;s15;s15;s3s17;s1s5s19;s10s22;s16;s6s19;s24;s25;s26s28;s7s8s27;s11;s12;s13;s13;s14;s14;s15;s9;s17;s20;s20;s20;s21;s21;s21;s22;s24;s25;s27;s27;s28;s29;s2;s10;s10;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1845173 0.1290566 0.0920519 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= 343 343 343 343 343 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 23673 LenP2D= 71301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.68D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 342 342 342 342 342 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1487.74615694507 -1487.96777810232 -0.221621157244 -1488.17137785837 -0.203599756048 -1486.69796963254 1.473408225830 -1488.26257113832 -1.564601505784 -1488.40360979348 -0.141038655165 -1488.41486019419 -0.011250400707 -1488.41572587601 -0.000865681824 -1488.41578174635 -0.000055870340 -1488.41581260698 -0.000030860621 -1488.41546811540 0.000344491575 -1488.41548144789 -0.000013332486 -1488.41547682447 0.000004623421 -1488.41548211317 -0.000005288705 -1488.41548231192 -0.000000198749 -1488.41548231454 -0.000000002623 -1488.41548231458 -0.000000000035 -1488.41548231472 -0.000000000138 -1488.41548231466 0.000000000056 -1488.41548231 19 1.482685576755e+03 -1.007610018966e+04 3.807671562453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13342047e-01 -4.10306787e-01 -1.87542506e+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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005828419 -0.003933743 0.005104266 -0.017247610 -0.016739185 -0.014010617 -0.002818421 -0.019442923 0.024972757 -0.028644849 0.003859507 -0.059964001 0.030261424 0.013630361 0.064451986 0.002297351 0.014898011 0.038657825 0.020033216 -0.009079588 -0.020804657 -0.009142180 0.050848244 0.046201285 -0.001552219 0.002652862 -0.012266092 -0.002531277 -0.008224434 0.003578071 0.004170236 0.003238781 -0.009096181 -0.010770759 0.000869453 -0.013509013 -0.002167294 0.001642741 0.006259598 -0.009931327 -0.014921763 -0.001454122 0.000264357 -0.000343769 0.004132706 -0.006054673 0.004798119 -0.003546048 0.003301870 0.007059727 0.005992711 0.026759828 0.002503986 0.056977838 -0.003179851 -0.001846537 -0.007585449 -0.002727950 -0.001270066 0.003252434 -0.002427503 -0.008941808 -0.003082073 0.007688760 0.013708996 0.002698107 -0.013112662 -0.008967071 -0.040571949 -0.002922344 0.007632225 -0.001142754 0.000413033 -0.002534826 -0.006690461 0.004703726 -0.002843831 -0.005168953 -0.006323759 -0.017509051 0.006445869 0.004626978 -0.007831937 -0.012962645 0.002749330 0.003394898 0.007382406 0.008397985 -0.037641359 -0.030333901 0.005302764 -0.002052731 0.015297334 -0.004175899 -0.003420860 -0.002776225 -0.000588941 0.000487615 -0.003084095 -0.000570105 -0.001889158 -0.002154790 -0.000666914 0.009737660 -0.002594712 0.001881085 0.003303457 0.002100813 0.002004128 0.004046036 -0.003021658 -0.000299242 -0.002884258 0.001152255 0.011021061 0.003210082 -0.001786803 0.002777532 0.005308682 -0.005284585 0.003489189 0.000728102 0.006537854 -0.006809900 -0.000357928 0.000553185 -0.000198227 -0.001438487 -0.001412798 -0.006802365 0.000996737 0.001455141 0.003752455 0.007625685 -0.004246318 -0.007409298 -0.004702304 -0.010364934 0.003293059 0.004830327 0.002788555 -0.003136386 -0.001187245 -0.004358933 0.000334566 0.006486016 0.000857240 -0.002421628 0.005681345 -0.005216225 0.001844243 -0.000625505 -0.001082823 0.002583969 0.000261731 0.001736233 0.004057065 0.002607218 0.004919271 0.010666631 -0.003435104 -0.006458940 -0.006901235 0.006212826 -0.000027255 -0.002746850 -0.000823877 -0.003178791 0.005852491 -0.006774092 -0.016134150 -0.004418247 -0.000597991 0.001867214 0.064451986 0.013517560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1488.44341640943 -1488.44343256409 -0.000016154662 -1488.44343173185 0.000000832240 -1488.44343278213 -0.000001050276 -1488.44343283444 -0.000000052316 -1488.44343284749 -0.000000013045 -1488.44343284829 -0.000000000801 -1488.44343284829 -0.000000000002 -1488.44343284837 -0.000000000075 -1488.44343285 9 1.481494302343e+03 -1.000950805100e+04 3.774759528331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822192 -18.813633 -18.789479 -18.777748 -18.770898 -18.768847 -18.765288 -18.763916 -14.050818 -13.993046 -10.049398 -10.043682 -10.025708 -9.992365 -9.990334 -9.973986 -9.964773 -9.961995 -9.954094 -9.948747 -9.939984 -9.936265 -9.923866 -9.922692 -9.922121 -9.921065 -9.908058 -9.906377 -9.884612 -9.880427 -1.023562 -1.018728 -0.981488 -0.979907 -0.947876 -0.944253 -0.939502 -0.925125 -0.873680 -0.825573 -0.806464 -0.760278 -0.737989 -0.720948 -0.713516 -0.703631 -0.690274 -0.664123 -0.627279 -0.616804 -0.614566 -0.605308 -0.588017 -0.570813 -0.557242 -0.553680 -0.536015 -0.524657 -0.513855 -0.502099 -0.497802 -0.487374 -0.481402 -0.466968 -0.459977 -0.450219 -0.443937 -0.437031 -0.432924 -0.424044 -0.422688 -0.419951 -0.409438 -0.407847 -0.403585 -0.400936 -0.396599 -0.394441 -0.388626 -0.382776 -0.381166 -0.374719 -0.364913 -0.358146 -0.356327 -0.354513 -0.353364 -0.348572 -0.345316 -0.341698 -0.337592 -0.335862 -0.326004 -0.322163 -0.311347 -0.309518 -0.304104 -0.302006 -0.292502 -0.288602 -0.286775 -0.283706 -0.280767 -0.269201 -0.253202 -0.248611 -0.244880 -0.243054 -0.235225 -0.234216 -0.224494 -0.215519 -0.200968 -0.101526 -0.058864 -0.052849 -0.048527 -0.014776 0.018006 0.029421 0.038349 0.047117 0.058320 0.070596 0.078103 0.081561 0.085905 0.092657 0.093910 0.096085 0.101572 0.103455 0.106820 0.107476 0.113173 0.117748 0.121658 0.122754 0.126085 0.131459 0.134232 0.137698 0.138462 0.148279 0.149303 0.150881 0.152895 0.156303 0.163759 0.164432 0.165665 0.174024 0.177815 0.181493 0.184193 0.189256 0.193473 0.196660 0.198076 0.202345 0.202926 0.208649 0.213272 0.218341 0.222214 0.225588 0.232050 0.233429 0.240773 0.246651 0.252033 0.255966 0.262007 0.266808 0.273513 0.279395 0.290761 0.296430 0.298749 0.303824 0.308978 0.320117 0.324024 0.325940 0.329106 0.331861 0.334755 0.337650 0.339560 0.342814 0.345500 0.351690 0.356808 0.361727 0.366445 0.373755 0.375234 0.382705 0.387398 0.390085 0.396785 0.399313 0.402871 0.411377 0.417095 0.419384 0.431289 0.437984 0.439804 0.443569 0.447658 0.453270 0.455252 0.458494 0.465745 0.469963 0.473151 0.481162 0.485272 0.489665 0.497823 0.502672 0.509002 0.521437 0.532408 0.539994 0.554016 0.556531 0.567971 0.572720 0.590517 0.595438 0.602800 0.613765 0.623320 0.633402 0.641920 0.649376 0.653739 0.666363 0.677347 0.685024 0.697868 0.709051 0.717994 0.720921 0.727349 0.741230 0.754031 0.761367 0.774264 0.790467 0.797713 0.801563 0.812375 0.819770 0.831690 0.841660 0.849564 0.855810 0.857415 0.872623 0.886598 0.888069 0.901945 0.907964 0.915343 0.935858 0.939511 0.948186 0.957579 0.961769 0.968663 0.970512 0.973444 0.989460 0.996953 1.002308 1.011191 1.017068 1.030362 1.031911 1.037759 1.048172 1.051309 1.062885 1.065809 1.068689 1.080665 1.088449 1.093406 1.113834 1.115459 1.127901 1.137469 1.151364 1.159904 1.165738 1.184118 1.190360 1.200835 1.227390 1.233363 1.238254 1.257817 1.267721 1.285675 1.295948 1.307328 1.313818 1.322206 1.349580 1.405688 1.425764 1.442496 1.520666 1.563108 1.578683 1.662871 1.674430 1.686271 1.726489 1.743106 1.768302 1.777429 1.795296 22.291463 22.381035 22.430704 22.473868 22.492920 22.528216 22.545285 22.549181 22.579463 22.600828 22.623393 22.630744 22.639690 22.643000 22.653894 22.664068 22.687253 22.689442 22.705547 22.766649 31.487469 31.516402 41.477411 41.497437 41.500353 41.518628 41.535256 41.553236 41.557287 41.573257 29.115231 29.115850 29.115844 29.116899 29.116451 29.118258 29.118233 29.117563 22.044192 22.048577 15.956006 15.957729 15.956238 15.955559 15.958586 15.957216 15.957459 15.958579 15.959982 15.954276 15.951603 15.955834 15.954144 15.953726 15.954209 15.954850 15.959750 15.956593 15.956901 15.956871 2.457705 2.509985 2.444824 2.447221 2.712803 2.505313 2.851993 2.643927 2.128313 1.768549 1.562063 1.592446 1.464830 1.574843 1.676401 1.681048 1.742434 1.598786 1.670349 1.569083 1.348184 1.720022 1.677467 1.627910 1.730298 1.627175 1.623557 1.503265 1.440898 1.448071 1.500631 1.631044 1.216614 1.393077 1.300630 1.497353 1.654576 1.524026 1.484514 1.410964 1.243690 1.845713 1.601035 1.504432 1.597355 1.725960 1.584361 1.562025 1.452146 1.324180 1.526916 1.806421 1.510776 1.451676 1.526393 1.548457 1.530289 1.409561 1.411796 1.581398 1.251166 1.792420 1.330596 1.616195 2.000040 1.792421 1.641178 2.187752 1.994000 1.362291 1.499962 1.229502 2.382470 2.285034 1.484353 2.270826 2.369535 2.169924 2.247631 2.330048 2.245783 1.698512 1.704532 1.894663 2.275974 1.801367 1.956392 1.865735 2.270401 1.738886 1.612033 1.659266 1.460553 1.365186 1.467054 1.328617 1.827459 1.721826 1.365730 1.460660 1.398934 1.258111 1.459972 1.423514 1.627185 1.276124 1.684553 1.510392 1.488245 1.501609 1.674642 1.578646 1.584914 1.278209 1.735075 1.267766 1.556200 1.674341 1.542294 1.518635 1.596868 1.460567 2.027053 1.491457 1.552790 1.656376 1.408886 1.663681 1.555105 1.683704 1.700537 1.565587 1.851886 1.795035 1.694610 1.717954 1.804145 1.829844 1.431656 1.685666 1.682834 1.637194 1.526791 1.584684 1.683597 1.644619 1.632320 1.722686 1.669769 1.654723 1.732211 1.826311 1.773405 1.825853 1.577976 1.817331 1.892969 1.764550 1.988446 1.812548 1.758926 1.845492 2.007620 1.605115 1.872881 2.260918 2.004985 2.105004 2.076396 2.044787 2.373398 2.239440 1.907122 2.219477 1.743940 1.976836 2.364596 2.685921 2.196529 2.086748 2.465315 2.017605 2.164417 2.235605 2.123189 2.210056 2.344718 2.306752 1.983222 2.341965 2.396423 2.367949 2.266258 1.821969 2.182943 2.132240 2.169124 2.100733 2.265433 2.073447 2.439706 2.711793 2.500570 2.519554 2.230605 2.349141 2.415796 2.299782 2.303309 2.326102 2.368422 2.357594 2.534236 2.496645 2.462617 2.401374 2.535910 2.506897 2.432108 2.461136 2.538663 2.710879 2.487169 2.687754 2.766696 2.686935 2.767677 2.874036 2.695544 2.905884 2.728018 2.670493 2.875335 2.751325 2.874788 2.779104 2.863821 2.912615 2.828074 2.801271 2.995900 2.959944 2.955723 2.796902 2.872726 2.850687 2.875609 2.880774 2.863341 2.857486 2.920434 2.937085 2.846385 2.855086 2.723690 2.906380 2.790505 2.729660 2.801566 2.742671 2.896829 2.905812 2.840539 2.747832 2.801283 2.723472 2.753492 2.861309 2.805584 2.929333 2.737574 2.873543 3.074153 2.953710 2.942095 2.783001 2.916117 3.003743 2.911651 2.862849 2.968974 3.008743 3.015639 3.194190 2.970840 3.577136 3.416846 3.992371 4.926645 4.888230 4.931847 5.044957 4.985238 5.196660 5.160252 5.314361 57.408817 57.410029 57.406659 57.408981 57.409681 57.406684 57.404794 57.411678 57.409136 57.401266 57.401631 57.391906 57.397263 57.379727 57.396721 57.385166 57.376461 57.398824 57.391003 57.384948 80.072281 80.071588 105.849918 105.848221 105.849815 105.847101 105.845989 105.840994 105.840360 105.840150 1.481494302343D+03 PT28404.200S 2017-10-30T20:03:18.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13232 0.85931 0.94460 0.90007 1.08897 1.27496 1.08372 0.26356 0.45480 0.25267 1.13225 0.85959 0.93534 0.90506 1.20434 1.16730 1.09843 0.42585 0.43657 0.30704 1.13227 0.85952 0.94092 0.90165 1.16569 1.13397 1.16715 0.36070 0.34495 0.41955 1.13240 0.85928 0.96116 0.86046 1.09745 1.25542 1.06967 0.37366 0.44091 0.24370 1.13241 0.85926 0.96483 0.86311 1.26115 1.07423 1.08210 0.43670 0.37635 0.22049 1.13224 0.85950 0.94396 0.89087 1.20785 1.23343 1.03360 0.40834 0.46171 0.23732 1.13232 0.85940 0.95159 0.87736 1.06758 1.19508 1.20089 0.28301 0.41728 0.43571 1.13242 0.85922 0.96878 0.84339 1.23738 1.08707 1.09706 0.42959 0.24509 0.32811 1.15914 0.83109 0.81893 0.74922 1.10045 0.99985 1.01453 0.34558 0.17577 0.19969 1.15939 0.83097 0.83535 0.84330 1.01300 1.10471 0.94385 0.25638 0.41653 0.21717 1.17434 0.81398 0.72621 0.62080 0.87640 0.80886 0.90583 0.01360 -0.02532 0.16169 1.17446 0.81392 0.74125 0.60676 0.89388 0.94698 0.70299 0.07272 0.17178 -0.01614 1.17429 0.81410 0.72104 0.65340 0.88050 0.86656 0.91863 0.07955 0.12689 0.22490 1.17414 0.81402 0.71362 0.71159 0.87782 0.91927 0.92307 0.06795 0.15420 0.24098 1.17432 0.81416 0.72296 0.54052 0.85172 0.88714 0.87528 0.04574 0.03493 0.02877 1.17437 0.81375 0.75922 0.37737 0.92294 0.77551 0.89448 -0.14316 0.10928 -0.21442 1.17437 0.81394 0.73550 0.63375 0.84943 0.83270 0.89665 0.10444 0.09759 0.16205 1.17446 0.81396 0.79003 0.24180 0.78138 0.88124 0.85085 0.11665 0.09588 0.05257 1.17413 0.81385 0.73777 0.46746 0.90246 0.87588 0.90738 -0.00319 0.22739 0.06866 1.17423 0.81426 0.72557 0.69760 0.91886 0.88531 0.91515 0.22718 0.16265 0.22683 1.17421 0.81428 0.72335 0.70521 0.91336 0.93628 0.87852 0.22328 0.25544 0.14988 1.17444 0.81398 0.74496 0.54371 0.90895 0.82360 0.81844 0.08308 0.07910 0.08287 1.17448 0.81377 0.80278 0.16461 0.82598 0.78147 0.89380 0.11457 0.14005 0.07634 1.17442 0.81411 0.73361 0.58540 0.88435 0.86905 0.81329 0.09228 0.14004 0.06021 1.17428 0.81404 0.74244 0.56461 0.91426 0.82683 0.91666 0.09031 0.25567 0.23246 1.17442 0.81378 0.77724 0.32547 0.94120 0.79077 0.81412 0.02212 0.15284 0.02185 1.17420 0.81415 0.72264 0.67617 0.86314 0.88811 0.95156 0.04919 0.13963 0.25102 1.17441 0.81407 0.75731 0.51312 0.93265 0.77169 0.90923 0.02802 0.22537 0.07767 1.17430 0.81408 0.74892 0.54456 0.94084 0.81242 0.89564 0.16888 0.21990 0.06639 1.17461 0.81389 0.81296 0.21804 0.82003 0.87448 0.76335 0.10119 0.09378 0.10299 0.50042 0.23326 0.51355 0.24313 0.51308 0.29049 0.50991 0.24635 0.48957 0.18553 0.50745 0.27127 0.51347 0.27930 0.48617 0.17882 0.50520 0.22558 0.51490 0.27439 0.51584 0.26391 0.51526 0.26565 0.51175 0.21479 0.51505 0.26970 0.51572 0.27802 0.50584 0.21199 0.50942 0.24221 0.51874 0.22201 0.50656 0.23793 0.49622 0.24089 0.51675 0.24269 0.51181 0.22110 0.46244 0.16472 0.50784 0.21304 0.50150 0.20076 0.48413 0.16374 0.43685 0.16568 0.46500 0.14612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254976 -0.471767 -0.426379 -0.294103 -0.270644 -0.408811 -0.420223 -0.228110 -0.394244 -0.620649 -0.076407 -0.108602 -0.459854 -0.596652 0.024473 0.530662 -0.300420 0.201177 -0.171790 -0.747645 -0.773805 -0.073134 0.212147 -0.166762 -0.531562 0.166199 -0.529799 -0.203538 -0.385930 0.224688 0.266311 0.243315 0.196427 0.243740 0.324898 0.221275 0.207226 0.335007 0.269219 0.210710 0.220250 0.219089 0.273458 0.215257 0.206264 0.282171 0.248367 0.259252 0.255515 0.262885 0.240552 0.267089 0.372848 0.279119 0.297740 0.352126 0.397472 0.388878 0.00000 -18.76885 -18.76529 -18.76392 -14.05082 -13.99305 -10.04940 -10.04368 -10.02571 -9.99236 -9.99033 -9.97399 -9.96477 -9.96200 -9.95409 -9.94875 -9.93998 -9.93626 -9.92387 -9.92269 -9.92212 -9.92107 -9.90806 -9.90638 -9.88461 -9.88043 -1.02356 -1.01873 -0.98149 -0.97991 -0.94788 -0.94425 -0.93950 -0.92512 -0.87368 -0.82557 -0.80646 -0.76028 -0.73799 -0.72095 -0.71352 -0.70363 -0.69027 -0.66412 -0.62728 -0.61680 -0.61457 -0.60531 -0.58802 -0.57081 -0.55724 -0.55368 -0.53601 -0.52466 -0.51386 -0.50210 -0.49780 -0.48737 -0.48140 -0.46697 -0.45998 -0.45022 -0.44394 -0.43703 -0.43292 -0.42404 -0.42269 -0.41995 -0.40944 -0.40785 -0.40359 -0.40094 -0.39660 -0.39444 -0.38863 -0.38278 -0.38117 -0.37472 -0.36491 -0.35815 -0.35633 -0.35451 -0.35336 -0.34857 -0.34532 -0.34170 -0.33759 -0.33586 -0.32600 -0.32216 -0.31135 -0.30952 -0.30410 -0.30201 -0.29250 -0.28860 -0.28677 -0.28371 -0.28077 -0.26920 -0.25320 -0.24861 -0.24488 -0.24305 -0.23523 -0.23422 -0.22449 -0.21552 -0.20097 -0.10153 -0.05886 -0.05285 -0.04853 -0.01478 0.01801 0.02942 0.03835 0.04712 0.05832 0.07060 0.07810 0.08156 0.08591 0.09266 0.09391 0.09609 0.10157 0.10345 0.10682 0.10748 0.11317 0.11775 0.12166 0.12275 0.12609 0.13146 0.13423 0.13770 0.13846 0.14828 0.14930 0.15088 0.15289 0.15630 0.16376 0.16443 0.16567 0.17402 0.17781 0.18149 0.18419 0.18926 0.19347 0.19666 0.19808 0.20235 0.20293 0.20865 0.21327 0.21834 0.22221 0.22559 0.23205 0.23343 0.24077 0.24665 0.25203 0.25597 0.26201 0.26681 0.27351 0.27939 0.29076 0.29643 0.29875 0.30382 0.30898 0.32012 0.32402 0.32594 0.32911 0.33186 0.33476 0.33765 0.33956 0.34281 0.34550 0.35169 0.35681 0.36173 0.36645 0.37376 0.37523 0.38270 0.38740 0.39009 0.39678 0.39931 0.40287 0.41138 0.41710 0.41938 0.43129 0.43798 0.43980 0.44357 0.44766 0.45327 0.45525 0.45849 0.46574 0.46996 0.47315 0.48116 0.48527 0.48967 0.49782 0.50267 0.50900 0.52144 0.53241 0.53999 0.55402 0.55653 0.56797 0.57272 0.59052 0.59544 0.60280 0.61376 0.62332 0.63340 0.64192 0.64938 0.65374 0.66636 0.67735 0.68502 0.69787 0.70905 0.71799 0.72092 0.72735 0.74123 0.75403 0.76137 0.77426 0.79047 0.79771 0.80156 0.81237 0.81977 0.83169 0.84166 0.84956 0.85581 0.85741 0.87262 0.88660 0.88807 0.90195 0.90796 0.91534 0.93586 0.93951 0.94819 0.95758 0.96177 0.96866 0.97051 0.97344 0.98946 0.99695 1.00231 1.01119 1.01707 1.03036 1.03191 1.03776 1.04817 1.05131 1.06288 1.06581 1.06869 1.08066 1.08845 1.09341 1.11383 1.11546 1.12790 1.13747 1.15136 1.15990 1.16574 1.18412 1.19036 1.20084 1.22739 1.23336 1.23825 1.25782 1.26772 1.28567 1.29595 1.30733 1.31382 1.32221 1.34958 1.40569 1.42576 1.44250 1.52067 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0.29963 0.51119 0.25310 0.49511 0.17492 0.50859 0.27060 0.51638 0.27306 0.48487 0.17359 0.50943 0.22241 0.51012 0.28408 0.51139 0.27145 0.51098 0.27156 0.51083 0.23244 0.51078 0.27405 0.51019 0.29083 0.51393 0.20986 0.51348 0.24137 0.51469 0.22994 0.51014 0.23719 0.50214 0.22874 0.51464 0.24602 0.50966 0.22625 0.46400 0.16284 0.49755 0.20232 0.49475 0.19457 0.48107 0.16186 0.44328 0.16818 0.46670 0.14108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269411 -0.478913 -0.436044 -0.326741 -0.305338 -0.397512 -0.427800 -0.243768 -0.375156 -0.664226 -0.085175 -0.088941 -0.429845 -0.594415 0.003219 0.501625 -0.279136 0.191207 -0.149708 -0.725723 -0.740666 -0.083348 0.227871 -0.118490 -0.510795 0.154327 -0.529283 -0.206586 -0.368580 0.222421 0.260816 0.243350 0.188948 0.235705 0.329971 0.220819 0.210560 0.341539 0.268162 0.205800 0.217158 0.217463 0.256740 0.215171 0.198976 0.276214 0.245143 0.255368 0.252671 0.269114 0.239343 0.264087 0.373167 0.300126 0.310681 0.357077 0.388548 0.392218 0.00000 -2.14761124e-01 1.62463793e-01 -2.22185350e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5459 0.4129 -5.6474 5.6887 -185.7712 -172.9479 -185.1767 -8.6994 -15.3754 1.9698 -4.4726 8.3507 -3.8781 -8.6994 -15.3754 1.9698 87.2331 -25.9332 -47.4059 -6.1890 -3.4747 -35.6658 17.5823 -2.4685 -31.4940 -14.6396 -8690.9774 -5548.4639 -1647.0273 56.3522 -239.7118 311.4987 -52.2483 6.0787 11.0902 -2509.8906 -1745.4245 -1304.8232 2.2650 71.1282 67.7801 0 -1488.4434328 4.248E-9 2.785E-5 -3.3252397,6.2085128,-2.8832731,-6.4677958,-11.4312005,1.4645089 C01 [X(C20H28N2O8)] -0.2147611 0.1624638 -2.2218535 @ 0.000033022 0.000009300 0.000077732 -0.000024406 -0.000003555 -0.000048628 0.000003237 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-0.000000232 0.000015158 -0.000124590 -0.000001847 -0.000015656 -0.000006852 -0.000003129 -0.000002551 0.000004648 -0.000000776 0.000010169 -0.000005551 -0.000002489 -0.000003142 0.000001284 -0.000027649 -0.000010499 -0.000012177 0.000010224 0.000002578 -0.000017433 -0.000003305 -0.000004779 -0.000000108 -0.000008995 0.000003693 -0.000003508 0.000011434 0.000016266 0.000006592 0.000002062 0.000005217 -0.000004592 -0.000001511 -0.000000589 -0.000000118 -0.000011533 0.000001762 0.000000265 0.000007019 -0.000004706 -0.000001351 -0.000004008 0.000001194 0.000002282 0.000004085 0.000005943 -0.000001249 -0.000023177 0.000008367 -0.000017853 0.000009538 0.000009372 -0.000011286 0.000008018 -0.000003058 0.000005219 0.000004669 0.000002050 -0.000002154 -0.000004275 0.000004349 -0.000011587 -0.000004934 -0.000003108 0.000003540 0.000006335 0.000007573 0.000011276 0.000025982 -0.000028564 0.000013445 0.000017384 -0.000014181 -0.000015659 -0.000006839 0.000011280 -0.000012421 -0.000006770 0.000008271 -0.000004938 -0.000003733 -0.000025326 0.000004981 0.000008686 -0.000002251 -0.000006658 396.2225999999997 AuxInfo=1/0/N:20,21,28,25,29,13,14,27,15,16,24,11,26,12,30,19,22,17,18,23,10,9,6,7,8,3,2,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,10.3,13.3,15.3,16.3,19.3,20.3,25.1,28.1,29.1/rA:58OOOO1O1OOO1NNCCCCCC3CC3C3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s11;s11;s12;s13;s14;s2;s4s9s17;s16;s15;s15;s3s17;s1s5s19;s10s22;s16;s6s19;s24;s25;s26s28;s7s8s27;s11;s12;s13;s13;s14;s14;s15;s9;s17;s20;s20;s20;s21;s21;s21;s22;s24;s25;s27;s27;s28;s29;s2;s10;s10;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000197216 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H28N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2225999999997 0 1 AuxInfo=1/0/N:20,21,28,25,29,13,14,27,15,16,24,11,26,12,30,19,22,17,18,23,10,9,6,7,8,3,2,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,10.3,13.3,15.3,16.3,19.3,20.3,25.1,28.1,29.1/rA:58OOOO1O1OOO1NNCCCCCC3CC3C3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s11;s11;s12;s13;s14;s2;s4s9s17;s16;s15;s15;s3s17;s1s5s19;s10s22;s16;s6s19;s24;s25;s26s28;s7s8s27;s11;s12;s13;s13;s14;s14;s15;s9;s17;s20;s20;s20;s21;s21;s21;s22;s24;s25;s27;s27;s28;s29;s2;s10;s10;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5153.inp" -scrdir="/scratch/" chk=000197216-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 000197216 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000082 0.086645 0.022704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.953746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3264.8107770561 356 832 356 113 113 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 58 58 58 1.00e+00 60 F C20H28N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:20,21,28,25,29,13,14,27,15,16,24,11,26,12,30,19,22,17,18,23,10,9,6,7,8,3,2,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,10.3,13.3,15.3,16.3,19.3,20.3,25.1,28.1,29.1/rA:58OOOO1O1OOO1NNCCCCCC3CC3C3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s11;s11;s12;s13;s14;s2;s4s9s17;s16;s15;s15;s3s17;s1s5s19;s10s22;s16;s6s19;s24;s25;s26s28;s7s8s27;s11;s12;s13;s13;s14;s14;s15;s9;s17;s20;s20;s20;s21;s21;s21;s22;s24;s25;s27;s27;s28;s29;s2;s10;s10;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1845173 0.1290566 0.0920519 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= 27966 NPrTT= 142492 LenC2= 23673 LenP2D= 71301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.68D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 342 342 342 342 342 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1487.78214762482 -1487.98165232277 -0.199504697955 -1488.10887400948 -0.127221686710 -1486.99255317697 1.116320832514 -1488.35301367163 -1.360460494661 -1488.43387178743 -0.080858115798 -1488.44182082617 -0.007949038741 -1488.44309960118 -0.001278775011 -1488.44318297557 -0.000083374390 -1488.44320049850 -0.000017522932 -1488.44352541063 -0.000324912128 -1488.44353661705 -0.000011206425 -1488.44352921266 0.000007404396 -1488.44353758567 -0.000008373012 -1488.44353794866 -0.000000362994 -1488.44353795090 -0.000000002230 -1488.44353795120 -0.000000000301 -1488.44353795138 -0.000000000182 -1488.44353795136 0.000000000014 -1488.44353795 19 1.481493872486e+03 -1.000950731511e+04 3.774759127613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 939524096 MDV= 939264091 LenX= 939264091 LenY= 939136914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523156 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 4.55D+02 1.20D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 1.23D+02 2.24D+00. 174 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 3.59D-01 4.09D-02. 174 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 2.07D-04 8.68D-04. 115 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 3.42D-08 2.01D-05. 12 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 5.13D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 2.44D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 826 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.100 5.394 232.261 0.771 -17.106 230.364 491.099 23.872 367.724 -18.957 -75.578 524.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16583.800S 2017-10-30T21:12:44.000+01:00 -18.82220 -18.81364 -18.78948 -18.77775 -18.77090 -18.76884 -18.76529 -18.76390 -14.05082 -13.99309 -10.04940 -10.04368 -10.02571 -9.99238 -9.99033 -9.97399 -9.96477 -9.96200 -9.95409 -9.94876 -9.94000 -9.93628 -9.92387 -9.92269 -9.92213 -9.92106 -9.90805 -9.90638 -9.88461 -9.88042 -1.02356 -1.01873 -0.98149 -0.97990 -0.94788 -0.94425 -0.93951 -0.92512 -0.87368 -0.82559 -0.80647 -0.76028 -0.73799 -0.72095 -0.71352 -0.70363 -0.69028 -0.66412 -0.62728 -0.61681 -0.61457 -0.60531 -0.58802 -0.57081 -0.55724 -0.55368 -0.53602 -0.52466 -0.51386 -0.50210 -0.49780 -0.48738 -0.48141 -0.46697 -0.45998 -0.45022 -0.44394 -0.43703 -0.43293 -0.42405 -0.42269 -0.41995 -0.40944 -0.40785 -0.40359 -0.40094 -0.39660 -0.39444 -0.38863 -0.38278 -0.38117 -0.37471 -0.36491 -0.35815 -0.35633 -0.35452 -0.35337 -0.34857 -0.34531 -0.34170 -0.33759 -0.33586 -0.32600 -0.32216 -0.31135 -0.30952 -0.30411 -0.30201 -0.29250 -0.28860 -0.28677 -0.28370 -0.28077 -0.26920 -0.25321 -0.24861 -0.24488 -0.24305 -0.23522 -0.23422 -0.22450 -0.21553 -0.20100 -0.10153 -0.05887 -0.05285 -0.04852 -0.01478 0.01801 0.02943 0.03835 0.04712 0.05831 0.07059 0.07810 0.08156 0.08590 0.09266 0.09392 0.09609 0.10156 0.10346 0.10682 0.10748 0.11317 0.11775 0.12166 0.12275 0.12608 0.13145 0.13423 0.13769 0.13847 0.14829 0.14931 0.15089 0.15290 0.15631 0.16377 0.16444 0.16567 0.17402 0.17781 0.18150 0.18420 0.18927 0.19347 0.19666 0.19808 0.20234 0.20293 0.20865 0.21330 0.21835 0.22221 0.22559 0.23206 0.23343 0.24079 0.24665 0.25204 0.25596 0.26198 0.26681 0.27353 0.27941 0.29077 0.29643 0.29874 0.30384 0.30896 0.32014 0.32404 0.32595 0.32911 0.33188 0.33474 0.33767 0.33958 0.34283 0.34552 0.35170 0.35682 0.36175 0.36645 0.37377 0.37523 0.38272 0.38741 0.39009 0.39680 0.39931 0.40289 0.41138 0.41710 0.41939 0.43129 0.43799 0.43979 0.44357 0.44766 0.45327 0.45523 0.45849 0.46573 0.46998 0.47315 0.48116 0.48528 0.48965 0.49783 0.50270 0.50905 0.52141 0.53242 0.54000 0.55405 0.55653 0.56797 0.57274 0.59049 0.59545 0.60278 0.61374 0.62331 0.63340 0.64191 0.64938 0.65374 0.66637 0.67736 0.68502 0.69786 0.70906 0.71798 0.72091 0.72732 0.74120 0.75403 0.76137 0.77427 0.79044 0.79772 0.80154 0.81237 0.81976 0.83169 0.84166 0.84955 0.85580 0.85747 0.87261 0.88661 0.88806 0.90194 0.90794 0.91533 0.93585 0.93950 0.94820 0.95759 0.96177 0.96867 0.97051 0.97345 0.98945 0.99694 1.00231 1.01119 1.01707 1.03036 1.03191 1.03775 1.04818 1.05132 1.06289 1.06581 1.06869 1.08066 1.08846 1.09342 1.11384 1.11546 1.12790 1.13748 1.15136 1.15990 1.16573 1.18413 1.19037 1.20082 1.22740 1.23332 1.23825 1.25783 1.26773 1.28568 1.29594 1.30732 1.31384 1.32220 1.34960 1.40567 1.42575 1.44247 1.52068 1.56314 1.57871 1.66287 1.67443 1.68626 1.72648 1.74312 1.76833 1.77742 1.79530 22.29145 22.38103 22.43070 22.47387 22.49292 22.52822 22.54528 22.54919 22.57946 22.60083 22.62339 22.63074 22.63969 22.64300 22.65389 22.66407 22.68725 22.68943 22.70555 22.76664 31.48743 31.51640 41.47740 41.49744 41.50036 41.51863 41.53525 41.55323 41.55729 41.57327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269521 -0.478931 -0.436092 -0.326818 -0.305362 -0.397504 -0.427834 -0.243788 -0.375195 -0.664176 -0.085098 -0.088735 -0.429628 -0.594597 0.003131 0.501494 -0.279050 0.191196 -0.150173 -0.725725 -0.740577 -0.083189 0.228159 -0.118798 -0.510642 0.154515 -0.529008 -0.206512 -0.368623 0.222410 0.260742 0.243304 0.188906 0.235648 0.330050 0.220840 0.210583 0.341510 0.268159 0.205798 0.217158 0.217453 0.256752 0.215131 0.198944 0.276172 0.245114 0.255369 0.252616 0.269107 0.239347 0.264106 0.373159 0.300148 0.310721 0.357081 0.388539 0.392215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.269521 -0.105773 -0.079011 -0.326818 -0.305362 -0.008965 -0.035618 -0.243788 -0.033685 -0.053307 0.175644 0.154568 -0.005075 -0.043708 0.213714 0.501494 -0.010891 0.191196 -0.150173 -0.085317 -0.069750 0.192983 0.228159 0.126317 -0.255273 0.154515 -0.007284 0.032835 -0.104517 0.222410 0.00000 2.18400262e-01 -7.01808245e-02 -2.22627522e+00 3.02100404e+02 5.39432449e+00 2.32260631e+02 7.71484502e-01 -1.71060136e+01 2.30364235e+02 -5.2541 -0.0006 0.0006 0.0007 3.4940 6.1655 18.1209 29.4836 36.5075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6321 29.4337 36.4912 45.7602 48.0391 54.3752 62.2942 62.9890 70.1613 92.2153 99.7278 107.7257 130.1855 137.7366 145.2178 160.0639 172.1343 181.4794 198.6452 208.1837 214.5894 227.9134 238.1258 243.8262 248.8867 267.1746 279.4673 307.6427 327.8403 334.8584 364.5747 376.1192 393.4224 398.0782 415.8395 418.2004 428.3796 439.9936 453.9207 463.9729 476.6097 479.4722 493.1444 499.3168 512.6750 531.3859 533.9046 560.6149 565.9101 595.0090 599.6971 628.6540 638.1834 659.8536 671.8180 687.2803 710.0390 725.3887 748.4953 763.6404 775.8669 780.9052 802.3927 803.8663 815.2948 846.7215 864.9623 867.9386 871.3302 891.7378 919.9850 924.3597 935.1624 941.7160 951.9753 959.3093 963.7828 978.5863 982.1866 986.4188 1014.7422 1025.5026 1032.9359 1040.9232 1062.4689 1073.0220 1080.8867 1084.9312 1097.9423 1126.9358 1138.2698 1154.7386 1156.8425 1175.3238 1179.6971 1186.4963 1205.7059 1214.8150 1222.4182 1226.7927 1241.2139 1242.9908 1255.4307 1263.9722 1272.0413 1282.8141 1283.6336 1297.3217 1303.3403 1305.6241 1321.8105 1324.7546 1331.4400 1340.6669 1350.4984 1352.1779 1363.5755 1366.1103 1370.1599 1378.1149 1383.8346 1399.6197 1401.5504 1408.4169 1445.4180 1451.1280 1454.1796 1457.3054 1469.7058 1472.5908 1475.0028 1482.7030 1499.7101 1505.3923 1573.8351 1589.6332 1593.4667 1637.1843 1650.5161 1661.0879 2908.4488 2925.6864 2961.2049 2967.0289 2968.8904 2974.5894 2980.6253 2982.5557 3003.3406 3026.6534 3030.9863 3035.5219 3048.9509 3055.9120 3058.8505 3065.5204 3072.3338 3076.2347 3105.7614 3134.0572 3153.3406 3181.4824 3371.8220 3428.6511 3440.4997 3509.2850 3521.7034 3554.0763 6.6109 6.9968 5.5338 3.1172 4.5578 5.1376 5.6549 5.6971 5.9702 6.9705 6.9682 6.3819 4.3250 4.5598 4.1173 5.6433 5.7210 5.0362 5.2580 1.8945 2.0883 2.3877 3.6010 1.2380 5.9602 3.9627 4.0442 5.8557 3.0900 4.6923 2.7804 1.5437 2.4138 2.3109 7.3839 2.5656 2.4930 4.7220 2.8992 3.8519 3.8227 1.1570 2.9308 2.5187 1.6631 5.7378 3.8870 3.5395 4.0321 4.7011 4.7542 2.9297 1.6530 1.5208 4.4907 3.0959 2.9320 1.7581 2.8462 3.8135 4.4962 4.9480 3.1099 1.9609 2.7812 1.7227 2.0798 1.5961 3.5661 1.3990 2.4169 1.2776 2.5299 2.1642 1.6123 2.6172 1.8409 4.0815 1.4291 2.6260 3.0618 2.9811 3.1354 4.3728 2.1887 2.2877 2.0322 3.0965 3.5080 2.0853 2.3131 1.9607 1.3110 1.2009 1.7349 1.2774 1.4248 1.3920 1.8500 1.4123 1.3433 1.3528 1.6632 1.3826 1.2993 1.4174 1.4348 4.0878 1.4320 1.6109 1.3813 1.4652 1.4008 1.3595 1.4907 1.5712 1.9409 1.5193 1.3206 1.7139 1.2158 1.3658 1.2115 3.4456 2.5715 1.3251 1.0981 1.1059 1.0586 2.2513 1.0506 1.0583 1.0509 1.9393 4.4086 7.0348 6.3626 4.9845 2.1392 1.8612 1.0724 1.0829 1.0660 1.0378 1.0471 1.0656 1.0834 1.0690 1.0847 1.0951 1.0913 1.0592 1.0886 1.0869 1.0988 1.0985 1.0994 1.0994 1.1048 1.0874 1.0943 1.0964 1.0641 1.0460 1.0643 1.0772 1.0655 1.0983 0.0012 0.0036 0.0043 0.0038 0.0062 0.0089 0.0129 0.0133 0.0173 0.0349 0.0408 0.0436 0.0432 0.0510 0.0512 0.0852 0.0999 0.0977 0.1222 0.0484 0.0567 0.0731 0.1203 0.0434 0.2175 0.1667 0.1861 0.3265 0.1957 0.3100 0.2177 0.1287 0.2201 0.2158 0.7523 0.2644 0.2695 0.5386 0.3520 0.4886 0.5116 0.1567 0.4199 0.3700 0.2575 0.9546 0.6528 0.6554 0.7608 0.9806 1.0074 0.6822 0.3966 0.3901 1.1942 0.8616 0.8709 0.5450 0.9395 1.3102 1.5947 1.7778 1.1797 0.7466 1.0892 0.7277 0.9168 0.7084 1.5952 0.6555 1.2052 0.6432 1.3035 1.1308 0.8609 1.4191 1.0075 2.3029 0.8123 1.5054 1.8575 1.8472 1.9710 2.7916 1.4557 1.5519 1.3989 2.1475 2.4916 1.5603 1.7658 1.5404 1.0337 0.9774 1.4225 1.0596 1.2204 1.2104 1.6288 1.2523 1.2193 1.2315 1.5444 1.3015 1.2387 1.3743 1.3929 4.0535 1.4332 1.6179 1.4219 1.5151 1.4631 1.4397 1.6019 1.6926 2.1263 1.6706 1.4607 1.9178 1.3718 1.5764 1.4021 4.0269 3.1653 1.6440 1.3682 1.3838 1.3472 2.8764 1.3467 1.3708 1.3926 2.5894 6.4338 10.4737 9.5186 7.8716 3.4336 3.0257 5.3447 5.4614 5.5073 5.3825 5.4378 5.5554 5.6707 5.6028 5.7643 5.9107 5.9067 5.7501 5.9623 5.9800 6.0571 6.0823 6.1143 6.1295 6.2790 6.2927 6.4113 6.5385 7.1281 7.2445 7.4226 7.8162 7.7857 8.1739 0.5768 0.5260 0.5071 0.8465 0.5510 1.2415 0.6919 1.3121 3.5476 1.1464 2.7265 0.2977 0.3521 4.6135 1.0143 3.0015 0.2843 2.0578 5.5026 1.1332 1.5186 0.9058 4.3392 0.2427 2.7686 4.6720 7.4265 19.0510 13.4424 19.6468 16.6720 17.9699 0.7530 9.6077 7.0621 1.6943 5.5330 9.9317 40.8281 10.5565 5.8915 41.0028 10.9115 57.1102 162.4832 2.8715 10.8900 10.8466 5.0406 38.7944 8.3759 31.9157 72.0040 179.7110 29.1043 13.5141 71.1200 188.0402 71.6667 10.2622 9.3950 20.4044 15.2563 58.2855 1.6890 2.0405 73.6919 71.9692 21.8875 0.6580 33.3449 1.8612 16.0776 5.2547 3.7321 11.4635 9.9124 111.4509 5.7696 7.5860 31.9199 65.9373 79.5931 36.0234 77.8642 190.9502 2.0406 40.4762 15.7844 32.0735 4.1428 41.9005 32.7635 13.7939 12.6717 15.5425 72.0721 17.8387 312.3453 57.5737 18.7436 15.0288 41.7084 2.5537 6.5490 48.0964 8.2460 26.7456 21.9391 24.8080 27.8660 10.1518 18.9246 4.7839 22.9330 27.6109 108.4592 147.9549 14.4133 1.6167 22.0572 14.4340 19.2253 60.6524 123.6433 13.2963 15.7976 18.3274 12.5473 59.5876 6.8476 3.5284 26.9517 139.7300 4.3284 339.8814 36.4186 111.6029 214.3882 32.0508 97.0223 46.0554 8.3223 29.3057 22.6212 51.8909 10.2818 252.1571 29.3229 10.3742 14.1549 14.6540 12.9057 9.6524 8.7273 73.0144 38.0574 45.5050 4.8450 5.5934 11.3061 6.5444 68.4476 7.5049 96.6327 38.5228 19.1154 15.6159 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.02 0.04 -0.03 0.23 -0.13 0.00 0.01 0.06 0.03 0.12 0.04 -0.03 0.04 0.03 -0.03 0.08 0.08 0.03 -0.25 -0.11 0.09 -0.14 -0.01 -0.02 0.05 0.08 -0.03 -0.04 -0.01 0.01 0.00 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