Gaussian 09 GINC-KIMIK2030 CBGUSER 000249336 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,18,14,15,13,12,9,21,10,19,8,20,17,16,23,5,7,4,6,11,3,1,2/CRV:8.3,10.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s4;s6s8;s6;s7s9;s5;s3;s13;s11s15;s1s7;s11;s11;s16;s19;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14423.inp" -scrdir="/scratch/" chk=000249336.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249336 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 22 17 23 4 7 8 14 5 9 24 6 13 25 10 11 26 12 17 27 10 28 29 12 30 31 32 33 16 18 19 34 35 15 36 37 38 39 40 16 41 42 20 22 43 44 45 21 46 23 47 23 48 49 50 51 1.2106 1.2147 1.5602 1.5668 1.54 1.5384 1.5339 1.5365 1.1258 1.5568 1.5374 1.1158 1.5445 1.5649 1.1204 1.5545 1.523 1.1107 1.539 1.1081 1.1041 1.5475 1.1015 1.1017 1.1077 1.108 1.5294 1.5413 1.5194 1.1009 1.1052 1.5329 1.1063 1.1084 1.0942 1.0965 1.0955 1.5029 1.1105 1.1096 1.342 1.505 1.0957 1.0973 1.0961 1.3344 1.0932 1.4776 1.0907 1.4885 1.0903 1.0962 1.0977 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 11 3 3 3 12 12 17 3 3 3 10 10 28 4 4 4 12 12 30 6 6 6 8 8 32 6 6 6 16 16 18 7 7 7 9 9 34 5 5 5 15 15 36 3 3 3 38 38 39 13 13 13 16 16 41 11 11 15 1 1 7 11 11 11 43 43 44 11 11 21 16 16 23 19 19 23 17 17 17 49 49 50 2 2 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 7 8 14 8 14 14 5 9 24 9 24 24 6 13 25 13 25 25 10 11 26 11 26 26 12 17 27 17 27 27 10 28 29 28 29 29 12 30 31 30 31 31 8 32 33 32 33 33 16 18 19 18 19 19 9 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 15 20 20 7 22 22 43 44 45 44 45 45 21 46 46 23 47 47 23 48 48 49 50 51 50 51 51 20 21 21 101.5616 107.5047 113.7789 116.6278 107.5831 109.7503 111.3261 103.7959 107.4483 119.1767 107.8901 106.5925 107.6996 111.0782 109.7371 110.3739 109.197 108.7331 111.33 111.1182 107.7095 112.0172 107.745 106.6533 104.4321 111.7552 110.1752 110.9964 109.8252 109.558 110.0764 110.5622 110.8981 109.358 109.7637 106.1 103.9236 111.7409 111.82 111.3643 111.3838 106.7129 113.1332 109.848 109.5593 109.3349 108.7479 105.9607 108.4375 112.8094 108.8602 108.0473 111.876 106.858 107.757 110.4658 110.6709 111.0464 110.1718 106.7555 111.1447 110.0436 110.2669 109.7485 109.7631 105.733 111.4012 111.4558 111.71 107.3674 107.6951 106.9701 110.7949 110.4318 109.628 109.4524 111.2028 105.1937 116.0594 122.764 121.1739 123.1368 121.3211 115.5421 111.6727 111.0458 111.4974 107.3654 107.3075 107.737 124.2348 114.6308 121.1245 123.0677 122.5877 114.3431 121.925 123.106 114.969 112.2567 111.3398 111.0547 107.4616 107.5889 106.8828 122.66 121.8266 115.5125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 3 3 3 17 17 17 27 27 27 3 3 12 12 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 18 18 19 19 6 6 6 16 16 16 19 19 19 6 6 16 16 18 18 5 5 5 36 36 36 37 37 37 13 13 41 41 42 42 11 11 15 15 1 1 1 7 7 7 11 11 46 46 16 16 47 47 19 19 48 48 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 5 9 24 5 9 24 5 9 24 12 17 27 12 17 27 12 17 27 10 28 29 10 28 29 10 28 29 38 39 40 38 39 40 38 39 40 6 13 25 6 13 25 6 13 25 12 30 31 12 30 31 12 30 31 10 11 26 10 11 26 10 11 26 15 36 37 15 36 37 15 36 37 8 32 33 8 32 33 8 32 33 16 18 19 16 18 19 16 18 19 9 34 35 9 34 35 9 34 35 1 22 1 22 1 22 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 15 20 15 20 15 20 43 44 45 43 44 45 43 44 45 21 46 21 46 21 46 16 41 42 16 41 42 16 41 42 11 20 11 20 11 20 23 47 23 47 49 50 51 49 50 51 23 48 23 48 2 21 2 21 2 20 2 20 172.8711 43.4696 -69.1993 -64.1583 166.4402 53.7712 57.5883 -71.8131 175.5179 -33.4128 86.6573 -151.295 -149.9004 -29.8304 92.2173 86.3597 -153.5702 -31.5226 58.3229 -62.6096 179.9858 171.4775 50.5449 -66.8597 -65.9025 173.165 55.7604 -179.712 -59.8106 59.7952 68.611 -171.4877 -51.8818 -59.2193 60.6821 -179.7121 61.8902 -177.1357 -56.8735 -177.3676 -56.3934 63.8688 -55.7725 65.2017 -174.5361 -36.2792 -156.473 83.9791 -160.7508 79.0554 -40.4925 77.0076 -43.1863 -162.7341 -55.1386 179.2528 62.7765 -176.5529 57.8385 -58.6378 63.9704 -61.6382 -178.1145 -176.6369 61.5774 -54.6799 -57.2496 -179.0353 64.7074 62.5076 -59.2782 -175.5354 53.3987 -69.0804 174.9118 178.5065 56.0274 -59.9804 -64.4949 173.0261 57.0183 -53.9479 65.6872 -175.8809 -179.1725 -59.5373 58.8945 63.1749 -177.19 -58.7581 11.8242 -109.6428 132.343 -108.7536 129.7794 11.7652 129.9461 8.479 -109.5351 -73.3503 106.6549 42.7911 -137.2037 164.2482 -15.7466 -55.0659 67.6984 -177.0347 66.5862 -170.6495 -55.3826 -177.4014 -54.6371 60.6298 14.9893 136.0942 -105.8428 135.4375 -103.4576 14.6054 -105.5633 15.5416 133.6046 53.4401 -127.1563 -69.1358 110.2679 173.5094 -7.0869 64.7801 -175.4159 -55.2584 -175.3597 -55.5557 64.6018 -54.8149 64.9891 -174.8535 126.7461 -54.3926 6.9244 -174.2143 -111.1424 67.7189 54.2027 -67.2381 177.3077 176.1602 54.7194 -60.7347 -68.0468 170.5123 55.0582 -54.0384 126.5477 67.9772 -111.4367 -176.2286 4.3575 1.302 -179.1758 -179.3242 0.198 128.2522 -111.2188 7.7605 -51.7529 68.776 -172.2446 -0.8919 179.0085 -179.6828 0.2176 -175.147 5.1837 5.2949 -174.3745 174.9293 -5.3983 -4.9786 174.6937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16931 LenP2D= 53998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.15D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00230 0.00259 0.00307 0.00462 0.00510 0.00512 0.00550 0.00697 0.00833 0.01174 0.01261 0.01377 0.01491 0.01587 0.01724 0.02028 0.02125 0.02144 0.02332 0.02726 0.02794 0.03272 0.03515 0.03585 0.03826 0.04023 0.04287 0.04347 0.04399 0.04551 0.04585 0.04643 0.04757 0.04777 0.04862 0.04912 0.05101 0.05150 0.05252 0.05323 0.05352 0.05379 0.05539 0.05552 0.05565 0.05669 0.06025 0.06053 0.06599 0.06851 0.06971 0.07190 0.07328 0.07426 0.07435 0.07826 0.07862 0.08057 0.08140 0.08364 0.08423 0.08984 0.09949 0.10890 0.11241 0.11700 0.12030 0.13765 0.14178 0.14668 0.15189 0.15728 0.15925 0.15965 0.15998 0.15999 0.16000 0.16000 0.16018 0.16040 0.16097 0.16236 0.16368 0.16626 0.18349 0.18933 0.19361 0.20966 0.21823 0.22479 0.23124 0.24508 0.24616 0.25002 0.25087 0.26034 0.26256 0.26768 0.26968 0.27174 0.27401 0.28032 0.28205 0.28498 0.28760 0.28889 0.29089 0.29380 0.30275 0.30803 0.31072 0.31201 0.31580 0.32013 0.32199 0.32514 0.32532 0.32632 0.32697 0.32802 0.32822 0.32901 0.33006 0.33122 0.33252 0.33401 0.33520 0.33529 0.33593 0.33703 0.33939 0.33966 0.34074 0.34114 0.34162 0.34168 0.34247 0.34346 0.34373 0.34718 0.34787 0.34884 0.53675 0.58147 0.80532 0.99600 RFO step: Lambda=-8.49653735D-07. 1 2 0.00141656 0.00000098 0.00000092 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.38635 2.41249 2.94988 3.00687 2.92853 2.93717 2.91973 2.91879 2.10209 2.95873 2.92096 2.09954 2.93835 3.02041 2.10330 2.97084 2.89675 2.09166 2.93596 2.09541 2.09576 2.95688 2.08548 2.09287 2.09122 2.08912 2.89409 2.96678 2.86952 2.08696 2.08521 2.93323 2.09052 2.09597 2.09078 2.08570 2.08637 2.86180 2.09656 2.08789 2.58867 2.87844 2.08656 2.08615 2.08507 2.57522 2.07551 2.79153 2.07358 2.80245 2.07182 2.08952 2.09322 2.08109 1.76071 1.88679 1.98085 2.05228 1.85977 1.92162 1.97996 1.81525 1.85082 2.07656 1.86704 1.85964 1.89367 1.94248 1.90151 1.93951 1.90295 1.88310 1.94582 1.95834 1.85832 1.98068 1.87137 1.83948 1.81352 1.95498 1.90270 1.96028 1.94970 1.88257 1.93954 1.91371 1.94009 1.89247 1.90428 1.87190 1.80968 1.95973 1.93640 1.94363 1.94307 1.87266 1.96542 1.92102 1.91812 1.91080 1.88407 1.86115 1.87789 1.94580 1.91871 1.90824 1.95697 1.85725 1.87440 1.93233 1.90857 1.94906 1.91883 1.88069 1.95058 1.91991 1.90685 1.90950 1.90619 1.86895 1.91627 1.96601 1.94866 1.87516 1.87836 1.87573 1.92463 1.89504 1.92713 1.92697 1.92234 1.86679 2.02894 2.13545 2.11768 2.12675 2.11504 2.04138 1.93389 1.91834 1.95412 1.88119 1.88568 1.88846 2.17577 2.02361 2.08291 2.15261 2.10848 2.02203 2.12094 2.12844 2.03378 1.93664 1.91165 1.92912 1.86315 1.91876 1.90311 2.13318 2.12567 2.02434 3.07259 0.79104 -1.16653 -1.04663 2.95500 0.99743 1.09031 -1.19125 3.13437 -0.61356 1.50648 -2.69462 -2.65951 -0.53948 1.54261 1.45865 -2.70450 -0.62241 0.97990 -1.11202 3.10442 2.95667 0.86474 -1.20200 -1.19288 2.99839 0.93164 -3.13624 -1.04732 1.06517 1.22501 -2.96926 -0.85677 -1.01870 1.07021 -3.10047 1.02347 -3.12047 -1.04617 -3.11646 -0.97721 1.09708 -1.01109 1.12816 -3.08074 -0.65381 -2.75395 1.43378 -2.87670 1.30634 -0.78911 1.29737 -0.80278 -2.89823 -0.94179 3.09769 1.09377 -3.08284 0.95665 -1.04728 1.12694 -1.11676 -3.12068 -3.06798 1.09048 -0.95638 -0.95536 -3.08008 1.15624 1.12993 -0.99479 -3.04165 0.94170 -1.19567 3.04279 -3.10975 1.03608 -1.00865 -1.08591 3.05992 1.01519 -0.91985 1.17235 -3.05555 3.13808 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0.00026 -0.00018 0.00000 0.00034 0.00002 -0.00038 0.00010 0.00025 0.00000 -0.00009 -0.00001 -0.00028 0.00014 0.00009 -0.00014 -0.00014 0.00000 0.00005 0.00021 -0.00004 -0.00010 0.00000 -0.00001 -0.00010 0.00003 0.00063 0.00006 -0.00015 0.00007 -0.00060 -0.00009 0.00005 -0.00005 -0.00002 -0.00022 0.00036 0.00018 0.00009 -0.00020 -0.00006 -0.00009 0.00008 -0.00006 0.00000 -0.00013 0.00000 -0.00004 0.00025 -0.00010 0.00003 -0.00010 0.00011 0.00001 0.00005 0.00004 -0.00010 -0.00039 0.00017 0.00005 0.00022 0.00005 0.00000 -0.00012 -0.00016 0.00002 0.00023 -0.00009 -0.00013 0.00017 -0.00008 -0.00010 0.00022 0.00018 -0.00019 0.00012 -0.00023 -0.00020 0.00032 0.00011 -0.00009 -0.00001 0.00000 0.00003 -0.00003 0.00014 0.00000 0.00013 -0.00013 -0.00005 -0.00011 0.00005 0.00016 -0.00021 0.00007 -0.00030 0.00023 -0.00006 -0.00010 0.00016 -0.00032 -0.00076 0.00023 0.00004 0.00057 0.00023 -0.00004 0.00005 -0.00001 -0.00063 -0.00079 -0.00058 -0.00019 -0.00035 -0.00014 -0.00080 -0.00096 -0.00075 0.00059 0.00077 0.00046 0.00047 0.00065 0.00033 0.00071 0.00089 0.00058 0.00059 0.00064 0.00020 0.00099 0.00104 0.00060 0.00096 0.00101 0.00057 -0.00056 -0.00080 -0.00049 -0.00088 -0.00113 -0.00081 -0.00107 -0.00132 -0.00100 -0.00047 -0.00050 -0.00047 -0.00009 -0.00012 -0.00009 -0.00053 -0.00056 -0.00053 0.00071 0.00062 0.00060 0.00040 0.00032 0.00030 0.00070 0.00062 0.00060 0.00072 0.00057 0.00077 0.00060 0.00046 0.00065 0.00063 0.00049 0.00068 -0.00025 -0.00007 -0.00028 -0.00011 0.00007 -0.00014 -0.00017 0.00001 -0.00019 -0.00033 -0.00029 -0.00052 -0.00021 -0.00016 -0.00039 -0.00033 -0.00029 -0.00051 -0.00032 -0.00023 -0.00021 -0.00058 -0.00049 -0.00047 -0.00051 -0.00043 -0.00040 -0.00017 -0.00034 -0.00031 -0.00087 -0.00104 -0.00101 -0.00004 -0.00021 -0.00018 0.00112 0.00042 0.00148 0.00079 0.00105 0.00036 -0.00035 -0.00040 -0.00012 -0.00036 -0.00040 -0.00013 -0.00007 -0.00011 0.00016 -0.00035 -0.00034 0.00007 -0.00016 -0.00016 0.00026 -0.00017 -0.00016 0.00025 -0.00022 -0.00022 -0.00026 -0.00026 -0.00040 -0.00040 -0.00020 -0.00027 -0.00033 -0.00024 -0.00031 -0.00037 -0.00014 -0.00021 -0.00026 0.00021 0.00028 0.00040 0.00047 0.00023 0.00030 -0.00031 -0.00002 -0.00036 -0.00040 -0.00010 -0.00045 -0.00020 0.00009 -0.00026 0.00046 0.00046 0.00020 0.00020 0.00033 0.00032 -0.00059 -0.00018 -0.00059 -0.00019 0.00224 0.00164 0.00158 0.00294 0.00233 0.00227 0.00060 0.00030 0.00051 0.00022 -0.00061 0.00155 -0.00099 0.00116 0.00061 -0.00153 0.00089 -0.00125 2.38686 2.41279 2.94988 3.00709 2.92849 2.93728 2.91967 2.91876 2.10203 2.95877 2.92097 2.09961 2.93832 3.02076 2.10326 2.97102 2.89711 2.09164 2.93591 2.09542 2.09576 2.95703 2.08546 2.09290 2.09123 2.08913 2.89405 2.96667 2.86945 2.08700 2.08518 2.93330 2.09047 2.09600 2.09094 2.08576 2.08639 2.86195 2.09656 2.08783 2.58877 2.87866 2.08665 2.08624 2.08514 2.57533 2.07556 2.79148 2.07366 2.80236 2.07187 2.08950 2.09331 2.08099 1.76097 1.88661 1.98085 2.05262 1.85979 1.92124 1.98006 1.81550 1.85082 2.07647 1.86704 1.85935 1.89381 1.94257 1.90137 1.93937 1.90295 1.88315 1.94604 1.95830 1.85822 1.98068 1.87136 1.83939 1.81356 1.95561 1.90276 1.96014 1.94977 1.88197 1.93945 1.91376 1.94004 1.89245 1.90405 1.87226 1.80986 1.95983 1.93620 1.94357 1.94298 1.87274 1.96537 1.92102 1.91799 1.91079 1.88403 1.86140 1.87779 1.94584 1.91861 1.90835 1.95699 1.85730 1.87444 1.93222 1.90818 1.94923 1.91888 1.88091 1.95063 1.91991 1.90673 1.90934 1.90622 1.86917 1.91618 1.96589 1.94884 1.87508 1.87826 1.87595 1.92481 1.89485 1.92725 1.92674 1.92214 1.86711 2.02905 2.13535 2.11767 2.12675 2.11508 2.04135 1.93403 1.91834 1.95425 1.88106 1.88563 1.88834 2.17582 2.02377 2.08270 2.15268 2.10817 2.02226 2.12088 2.12834 2.03393 1.93633 1.91089 1.92935 1.86320 1.91933 1.90334 2.13314 2.12572 2.02433 3.07196 0.79025 -1.16711 -1.04682 2.95465 0.99729 1.08950 -1.19222 3.13361 -0.61297 1.50725 -2.69417 -2.65905 -0.53883 1.54294 1.45936 -2.70361 -0.62183 0.98049 -1.11138 3.10462 2.95765 0.86578 -1.20140 -1.19192 2.99939 0.93221 -3.13680 -1.04813 1.06469 1.22412 -2.97039 -0.85758 -1.01977 1.06890 -3.10147 1.02300 -3.12096 -1.04665 -3.11654 -0.97732 1.09699 -1.01162 1.12760 -3.08127 -0.65310 -2.75333 1.43438 -2.87629 1.30666 -0.78881 1.29807 -0.80216 -2.89763 -0.94108 3.09827 1.09454 -3.08224 0.95710 -1.04663 1.12757 -1.11627 -3.12000 -3.06823 1.09041 -0.95665 -0.95548 -3.08002 1.15610 1.12976 -0.99478 -3.04185 0.94136 -1.19595 3.04228 -3.10996 1.03591 -1.00904 -1.08624 3.05963 1.01468 -0.92017 1.17211 -3.05576 3.13751 -1.05339 1.00192 1.09502 -3.09588 -1.04057 0.22766 -1.90453 2.30908 -1.88953 2.26146 0.19189 2.27647 0.14427 -1.92530 -1.43965 1.70519 0.59399 -2.54435 2.74958 -0.38876 -0.96596 1.17710 -3.08630 1.13854 -3.00158 -0.98180 -3.11095 -0.96789 1.05189 0.25451 2.37609 -1.82004 2.36572 -1.79588 0.29118 -1.82833 0.29325 2.38031 0.95776 -2.13365 -1.15817 2.03362 3.06943 -0.02197 1.15766 -3.04827 -0.94897 -3.05138 -0.97413 1.12517 -0.93426 1.14300 -3.04089 2.11472 -1.07280 0.02677 3.12243 -2.05898 1.03669 0.94291 -1.17011 3.07129 3.07353 0.96051 -1.08127 -1.16897 3.00119 0.95942 -0.98431 2.10764 1.10958 -2.08166 -3.11571 -0.02376 0.00504 3.13358 -3.08385 0.04468 2.27959 -1.95163 0.14554 -0.86524 1.18673 -2.99928 -0.01387 3.11797 -3.10809 0.02375 -3.13249 0.00998 0.02157 -3.11915 3.13677 -0.00570 0.00442 -3.13805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000038 0.009700 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147020e-06 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 22 17 23 4 7 8 14 5 9 24 6 13 25 10 11 26 12 17 27 10 28 29 12 30 31 32 33 16 18 19 34 35 15 36 37 38 39 40 16 41 42 20 22 43 44 45 21 46 23 47 23 48 49 50 51 1.2628 1.2766 1.561 1.5912 1.5497 1.5543 1.5451 1.5446 1.1124 1.5657 1.5457 1.111 1.5549 1.5983 1.113 1.5721 1.5329 1.1069 1.5536 1.1088 1.109 1.5647 1.1036 1.1075 1.1066 1.1055 1.5315 1.57 1.5185 1.1044 1.1034 1.5522 1.1063 1.1091 1.1064 1.1037 1.1041 1.5144 1.1095 1.1049 1.3699 1.5232 1.1042 1.1039 1.1034 1.3627 1.0983 1.4772 1.0973 1.483 1.0964 1.1057 1.1077 1.1013 -DE/DX = 0.0005|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 11 3 3 3 12 12 17 3 3 3 10 10 28 4 4 4 12 12 30 6 6 6 8 8 32 6 6 6 16 16 18 7 7 7 9 9 34 5 5 5 15 15 36 3 3 3 38 38 39 13 13 13 16 16 41 11 11 15 1 1 7 11 11 11 43 43 44 11 11 21 16 16 23 19 19 23 17 17 17 49 49 50 2 2 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 7 8 14 8 14 14 5 9 24 9 24 24 6 13 25 13 25 25 10 11 26 11 26 26 12 17 27 17 27 27 10 28 29 28 29 29 12 30 31 30 31 31 8 32 33 32 33 33 16 18 19 18 19 19 9 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 15 20 20 7 22 22 43 44 45 44 45 45 21 46 46 23 47 47 23 48 48 49 50 51 50 51 51 20 21 21 100.881 108.1049 113.4943 117.5872 106.557 110.1006 113.4432 104.0059 106.044 118.9782 106.9736 106.5492 108.4995 111.2957 108.9483 111.1256 109.031 107.8938 111.4875 112.2046 106.4738 113.4846 107.2215 105.3946 103.9071 112.0121 109.0167 112.3159 111.7096 107.8635 111.1277 109.6477 111.159 108.4307 109.1071 107.2521 103.6873 112.2845 110.9473 111.3621 111.33 107.2955 112.6104 110.0666 109.9003 109.4808 107.949 106.6362 107.5953 111.4863 109.934 109.3341 112.1263 106.4125 107.3951 110.7141 109.353 111.6731 109.9411 107.7556 111.7602 110.0026 109.2547 109.4062 109.2168 107.0827 109.7942 112.6442 111.6503 107.4387 107.622 107.4716 110.273 108.5775 110.4162 110.4072 110.1422 106.9591 116.2498 122.3522 121.334 121.8538 121.183 116.9627 110.8038 109.9129 111.9626 107.7842 108.0416 108.2007 124.6626 115.9442 119.3418 123.3353 120.8069 115.8536 121.5207 121.9505 116.5268 110.9613 109.5297 110.5302 106.7509 109.9368 109.0401 122.2222 121.7917 115.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 3 3 3 17 17 17 27 27 27 3 3 12 12 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 18 18 19 19 6 6 6 16 16 16 19 19 19 6 6 16 16 18 18 5 5 5 36 36 36 37 37 37 13 13 41 41 42 42 11 11 15 15 1 1 1 7 7 7 11 11 46 46 16 16 47 47 19 19 48 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 5 9 24 5 9 24 5 9 24 12 17 27 12 17 27 12 17 27 10 28 29 10 28 29 10 28 29 38 39 40 38 39 40 38 39 40 6 13 25 6 13 25 6 13 25 12 30 31 12 30 31 12 30 31 10 11 26 10 11 26 10 11 26 15 36 37 15 36 37 15 36 37 8 32 33 8 32 33 8 32 33 16 18 19 16 18 19 16 18 19 9 34 35 9 34 35 9 34 35 1 22 1 22 1 22 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 15 20 15 20 15 20 43 44 45 43 44 45 43 44 45 21 46 21 46 21 46 16 41 42 16 41 42 16 41 42 11 20 11 20 11 20 23 47 23 47 49 50 51 49 50 51 23 48 23 48 2 21 2 21 2 20 2 176.0467 45.323 -66.8372 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 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0.12097 0.05253 -0.12798 0.17326 0.44115 0.36169 0.03047 -0.24022 0.00517 -0.17934 0.30842 0.15457 -0.57216 -0.00741 0.01818 0.15957 0.20292 -0.03727 -0.14591 -0.00314 -0.11201 0.22258 0.07062 0.04683 -0.14145 -0.29639 0.01001 0.24681 0.16204 0.07438 -0.28227 0.17997 -0.28026 0.01710 -0.11602 -0.37609 -0.11706 -0.24803 0.20601 -0.12269 -0.13434 -0.22620 -0.19252 -0.21942 0.01943 0.23544 -0.07153 -0.05826 -0.01566 -0.06792 0.66081 -0.76609 -0.09390 -0.40526 -0.32868 0.30007 0.53921 0.54731 -0.03379 0.82549 0.20315 0.17825 -0.63365 -0.10403 -0.13649 0.54264 0.19483 -0.36715 0.49375 0.85377 -0.91565 0.86983 0.41167 0.23517 -1.41197 0.13924 0.38892 -0.24072 -0.13579 -0.52363 -0.04923 -0.46956 -0.41012 -0.08702 -0.15066 0.21382 -0.10512 0.00961 -0.21972 0.09329 -0.03713 0.23779 0.06489 0.21760 0.05688 0.09586 0.22568 -0.13021 0.16620 -0.08188 0.02388 -0.22372 -0.03381 -0.19446 -0.03163 -0.06272 -0.03831 0.00886 0.01168 -0.02077 -0.04858 0.00326 -0.06714 -0.09820 -0.03175 -0.00421 -0.00643 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0.00325 0.02519 0.02135 -0.05983 0.02604 -0.07498 -0.02020 0.07540 -0.02381 0.02463 0.01244 0.01873 0.02973 0.00258 -0.02486 0.03125 0.00265 0.03157 -0.00621 0.00429 -0.01585 0.01254 0.01262 0.00105 0.00754 0.00961 -0.00379 -0.00972 0.01236 0.03875 0.02435 0.00685 0.02312 -0.03422 -0.04479 -0.03673 -0.04767 0.02476 0.01106 -0.02523 -0.04593 -0.06168 0.03071 -0.02316 -0.00305 0.05335 -0.00828 -0.02864 0.01007 0.03806 0.00349 -0.00573 -0.01293 0.02175 -0.00048 -0.02243 0.04066 0.02444 -0.04516 -0.00583 0.03137 0.01057 0.03231 0.04209 -0.03082 -0.01195 0.00490 0.00585 0.01327 0.00795 -0.04257 -0.00855 -0.03405 0.01021 -0.00231 0.01194 -0.00127 0.01758 -0.05371 0.03860 -0.00467 0.03591 0.01215 0.00285 -0.01919 -0.01689 0.03493 -0.00960 -0.00624 -0.04167 0.05418 -0.02049 -0.02966 0.08758 -0.00017 -0.08623 0.03827 0.03002 0.04221 -0.00317 0.05704 0.03121 -0.13252 0.18068 0.03206 0.09015 0.12273 -0.16601 -0.12245 -0.07883 0.06104 -0.16533 -0.07553 -0.05596 0.04682 -0.02171 -0.21386 -0.00111 -0.29314 0.03595 0.10151 0.14628 -0.27938 0.29788 0.34079 -0.24015 -0.79179 0.07514 -0.36905 0.11160 -0.18060 0.27797 0.45497 0.24278 0.18316 0.11849 -0.06416 0.02565 -0.14693 0.11161 0.24087 -0.13987 0.15327 -0.44325 -0.10911 -0.27452 0.01454 -0.02976 0.09149 -0.09037 0.01531 -0.01922 -0.00947 -0.01996 0.00036 0.03144 0.00396 0.00939 0.00369 0.00095 -0.00039 0.00305 0.00201 0.00092 0.00382 0.00388 0.00178 0.00224 0.00067 -0.00042 -0.00205 0.00253 -0.00049 0.00281 -0.00224 0.00062 -0.00130 0.00284 0.00005 0.00028 0.00000 -0.00083 0.00001 0.00015 0.00000 0.00039 0.00008 -0.00002 0.00015 0.00029 0.00000 -0.00001 -0.00007 -0.00001 0.00009 0.00052 0.00304 -0.00007 0.00036 -0.00002 -0.00025 0.00028 -0.00809 0.00005 -0.00201 -0.00265 0.00101 -0.00131 0.00198 0.00494 0.00719 -0.00283 -0.00475 0.00546 0.00794 0.00185 -0.00076 -0.00505 0.00413 -0.01732 0.01209 0.00455 -0.01245 -0.02576 0.00314 -0.00109 -0.00846 -0.00694 0.00232 -0.01047 -0.00913 -0.00459 -0.02203 -0.00705 0.05195 0.02551 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0.24117 0.11750 0.09396 -0.43052 -0.03970 -0.72461 0.21128 -0.08065 0.04829 0.00140 0.25081 -0.78838 0.12501 -0.21442 0.25374 0.41755 -0.16423 0.25383 0.12953 0.10191 0.46629 0.19055 0.14183 0.03665 0.00711 -0.20945 0.31623 -0.24570 -0.43458 -0.02162 0.06751 0.05431 -0.07366 0.27135 0.31606 0.62615 -0.96988 -0.03695 -0.20926 -0.27583 0.29436 0.47369 0.58116 -0.19658 0.34981 0.23299 0.15037 -0.14743 -0.10610 0.46881 0.03263 0.75733 -0.14268 -0.18805 -0.44641 0.46296 -0.47846 -0.64532 0.38953 1.71032 -0.41276 0.55918 -0.36076 0.23663 -0.32253 -0.82203 -0.08329 -0.18307 -0.09425 0.12456 0.03513 0.07786 -0.11110 -0.19826 0.10050 -0.23717 0.50334 0.22375 0.39002 -0.15459 0.10185 -0.23932 0.06545 -0.16931 -0.21131 0.05078 0.09239 -0.00669 -0.10086 -0.01527 -0.03198 -0.01438 -0.00275 0.00507 -0.01882 -0.02936 -0.00203 -0.06370 -0.09014 -0.04650 -0.03254 -0.01089 0.01294 0.00913 -0.01050 0.00099 -0.04205 0.01152 -0.00571 0.00718 -0.01622 0.00002 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 5.9449 -1.0322 4.6997 7.6482 -167.6821 -130.8818 -145.5238 7.3707 -2.8575 5.2325 -19.6529 17.1474 2.5054 7.3707 -2.8575 5.2325 288.0137 11.3062 -9.8824 -9.8942 -16.8691 77.0453 -17.0936 -9.7165 -8.3062 -6.1052 -9350.5536 -1658.7609 -1186.2797 200.5961 -323.0734 -84.3561 -12.7045 50.6852 12.0273 -1547.3509 -1692.0076 -469.4252 74.3667 5.7122 -29.4166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,18,14,15,13,12,9,21,10,19,8,20,17,16,23,5,7,4,6,11,3,1,2/CRV:8.3,10.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s4;s6s8;s6;s7s9;s5;s3;s13;s11s15;s1s7;s11;s11;s16;s19;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5154828 0.1476778 0.1413111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16904 LenP2D= 53781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 276 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.633920184131 -965.816786924053 -0.182866739922 -966.010109555352 -0.193322631299 -962.467918443272 3.542191112080 -965.721433332274 -3.253514889002 -966.110726128776 -0.389292796502 -966.141175528275 -0.030449399500 -966.147948403969 -0.006772875694 -966.148667714698 -0.000719310729 -966.148701417008 -0.000033702311 -966.149236760124 -0.000535343116 -966.149237190040 -0.000000429916 -966.149237596236 -0.000000406196 -966.149238005569 -0.000000409333 -966.149238151260 -0.000000145691 -966.149238156484 -0.000000005225 -966.149238157265 -0.000000000781 -966.149238157375 -0.000000000110 -966.149238157325 0.000000000050 -966.149238157 19 9.621645341908e+02 -6.356893083483e+03 2.373616136072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33890783e+00 -4.06088618e-01 1.84900979e+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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031275367 -0.010935128 -0.070490126 -0.076582353 0.011405305 -0.037857715 0.000218752 0.004652240 -0.005857096 0.001434480 0.002374707 -0.000322655 0.001325151 0.000048206 -0.006721184 0.003716093 0.000143432 -0.000122051 0.006957617 -0.002406654 0.003668761 0.001833370 0.004561353 -0.000652264 -0.004109348 -0.004314663 -0.004300718 -0.002554759 0.007488707 0.003316700 -0.010971767 0.004942032 -0.010387232 0.007337071 -0.008014622 -0.003398742 0.005772845 -0.005509691 0.000849799 -0.004056582 -0.005589740 0.000060181 -0.005475140 -0.011288904 -0.002001144 0.015350669 -0.004485765 0.009606962 0.029423315 0.009166203 0.063443994 0.001209494 -0.003163793 0.008830265 0.021387687 -0.006603694 0.011571844 -0.019003001 0.007566982 -0.010194520 -0.020911187 0.003373743 -0.012377963 0.004788678 0.015856308 -0.004298395 0.068855289 -0.008074335 0.034379317 0.000670369 -0.002411461 0.008568313 0.000130293 0.000227522 -0.005057224 0.000663036 -0.002829661 0.004304841 -0.002438954 0.003167870 -0.002730520 -0.000912372 -0.001729055 -0.000662202 0.000552811 0.002096423 0.003314067 -0.000345543 -0.001274106 -0.001313572 -0.000987562 -0.001424566 0.003623038 -0.000115713 0.000705166 -0.001097786 0.002874388 -0.000800396 -0.000198670 0.002001096 -0.001335888 0.001272446 -0.000585331 0.001024884 0.000443926 0.000085288 -0.000618038 0.001098958 -0.000394778 0.002479301 0.000260867 0.004134132 0.005744306 0.002835016 -0.002449639 -0.000659036 0.003564138 0.003469596 -0.005172841 0.000091503 0.003348332 0.000242122 0.000464686 -0.001292028 0.003429579 0.000973037 0.001461416 0.004426191 0.003362643 -0.004315448 -0.000295366 -0.000282831 0.001987116 -0.004590387 0.001771662 -0.002140126 0.003189963 0.002078928 -0.000402081 -0.005035002 -0.001648722 -0.001355078 0.004685005 0.001072681 -0.001796959 -0.000189553 0.006986714 0.004857395 -0.004209764 0.003102998 -0.001374662 -0.000035441 -0.002944954 0.076582353 0.013666954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.166006481044 -966.166038799666 -0.000032318622 -966.166038613908 0.000000185758 -966.166038921497 -0.000000307589 -966.166038972543 -0.000000051045 -966.166038983419 -0.000000010877 -966.166038983657 -0.000000000238 -966.166038983664 -0.000000000007 -966.166038983695 -0.000000000031 -966.166038984 9 9.611000671913e+02 -6.314809954011e+03 2.353191743577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.758302 -18.731632 -9.991907 -9.970183 -9.939335 -9.929513 -9.925458 -9.921756 -9.918745 -9.914312 -9.909011 -9.908264 -9.907816 -9.904269 -9.904257 -9.903842 -9.903717 -9.901986 -9.901797 -9.899693 -9.897931 -9.894113 -9.893702 -0.953359 -0.921451 -0.803608 -0.784974 -0.737947 -0.728852 -0.703061 -0.695723 -0.683856 -0.666388 -0.653187 -0.633287 -0.620270 -0.605680 -0.572547 -0.559088 -0.541956 -0.531530 -0.515112 -0.498471 -0.491998 -0.463504 -0.448071 -0.441742 -0.435017 -0.428568 -0.419947 -0.411465 -0.408015 -0.405045 -0.397286 -0.390918 -0.381324 -0.377371 -0.371726 -0.371396 -0.362767 -0.357509 -0.355241 -0.351174 -0.347198 -0.341568 -0.339580 -0.337308 -0.326848 -0.320734 -0.319081 -0.317675 -0.308294 -0.303189 -0.298457 -0.293221 -0.289265 -0.285733 -0.277137 -0.275584 -0.264726 -0.252654 -0.239222 -0.223863 -0.201932 -0.183231 -0.090887 -0.069904 -0.038291 0.055533 0.057375 0.065556 0.072587 0.074730 0.077827 0.088087 0.092075 0.095401 0.097894 0.106558 0.107626 0.110594 0.118280 0.120578 0.121759 0.126645 0.127713 0.133871 0.135631 0.138621 0.143815 0.146193 0.151090 0.154563 0.160187 0.161192 0.165145 0.170208 0.175616 0.180057 0.185400 0.188236 0.194261 0.195895 0.198642 0.202474 0.205406 0.209996 0.216571 0.223119 0.224505 0.226919 0.230616 0.233282 0.241551 0.248025 0.255825 0.261082 0.266811 0.268711 0.278640 0.280315 0.287328 0.290844 0.300009 0.303393 0.304546 0.314559 0.320466 0.323563 0.333155 0.336195 0.342071 0.352897 0.354813 0.360107 0.367309 0.373050 0.374046 0.380174 0.382287 0.387752 0.391449 0.404363 0.410967 0.420168 0.427059 0.435453 0.437803 0.441158 0.449188 0.456001 0.459774 0.468769 0.471640 0.477221 0.481084 0.490422 0.495402 0.503765 0.510012 0.512746 0.520937 0.526855 0.533624 0.541053 0.547858 0.558234 0.568995 0.579031 0.591670 0.597095 0.608046 0.614116 0.623236 0.631911 0.642327 0.666174 0.676773 0.696803 0.712501 0.723013 0.761216 0.777501 0.781231 0.789453 0.795965 0.808412 0.825581 0.843545 0.859787 0.872700 0.881037 0.893195 0.902846 0.913901 0.918534 0.932355 0.949573 0.956113 0.964816 0.985557 0.990457 0.998985 1.007483 1.009901 1.030081 1.030438 1.042436 1.055163 1.066181 1.078562 1.094428 1.114054 1.116925 1.121591 1.124476 1.140300 1.146799 1.151199 1.161477 1.171913 1.191014 1.197980 1.209018 1.222732 1.234670 1.260979 1.267890 1.275557 1.300245 1.309991 1.329431 1.364165 1.366203 1.382720 1.436158 1.468602 1.501861 1.559500 1.606892 1.647157 1.713057 1.721000 22.352347 22.434961 22.501532 22.541873 22.549317 22.593114 22.601260 22.609028 22.618151 22.625439 22.647738 22.657944 22.673769 22.678324 22.700446 22.701162 22.721887 22.732663 22.759191 22.767169 22.776562 41.551886 41.578415 29.116815 29.117549 15.956359 15.956298 15.957659 15.954692 15.959084 15.954060 15.958307 15.956200 15.956947 15.953699 15.955957 15.956782 15.954418 15.956497 15.955992 15.956909 15.952853 15.956084 15.957815 15.955602 15.957195 2.628480 2.606891 1.317088 1.365408 1.436542 1.385234 1.443588 1.524496 1.506168 1.480009 1.465075 1.433697 1.389338 1.502438 1.425458 1.340248 1.487675 1.440256 1.379262 1.332699 1.268869 1.401146 1.037917 1.199321 1.103927 1.172445 1.194577 1.062424 1.221203 1.075566 1.167212 1.105207 1.278254 1.232149 1.182471 1.148889 1.222668 1.154220 1.207850 1.316140 1.464626 1.351362 1.459056 1.409120 1.299766 1.604170 1.430886 1.377948 1.429845 1.293411 1.307607 1.399007 1.354314 1.405260 1.332148 1.234263 1.478812 1.465456 1.240907 1.608305 2.288891 2.358601 1.846339 2.041196 1.399836 1.483230 1.120649 1.418704 1.127963 1.167813 1.118937 1.136332 1.092433 1.205184 1.054369 1.117354 1.211601 1.168602 1.101821 1.078826 1.253852 1.208614 1.172681 1.173031 1.148980 1.262157 1.327927 1.116009 1.361863 1.236430 1.156097 1.319890 1.332037 1.283966 1.379026 1.302886 1.200148 1.210975 1.390172 1.384206 1.325100 1.421294 1.421756 1.491790 1.398881 1.519264 1.308741 1.499581 1.559055 1.392251 1.493096 1.410509 1.533092 1.370709 1.385476 1.756671 1.708479 1.613478 1.487163 1.725777 1.528922 1.637191 1.348025 1.890435 1.591404 1.474901 1.812743 2.254074 1.669873 1.837767 1.987980 1.699437 2.014079 1.886471 2.076237 1.930530 2.017503 2.114619 2.243350 2.430105 2.386862 1.758169 1.993228 2.152569 2.043628 2.220340 2.088711 2.373191 2.027296 2.260263 2.175563 2.523577 1.905536 2.592102 1.791208 1.982266 2.180994 2.195888 2.001701 2.175030 2.113190 2.208199 2.403732 2.054669 1.901085 2.347046 2.196581 2.198119 2.227549 2.073257 2.224665 2.125131 2.128853 1.860330 2.216738 2.113226 2.061839 2.090956 2.225968 2.466661 2.246954 2.499673 2.522609 2.368241 2.193089 2.420510 2.645859 2.860439 2.736768 2.731978 2.661404 2.782718 2.966539 2.867767 2.990077 2.953083 2.961584 2.807352 2.988362 2.977605 2.928288 2.897137 3.041064 2.964362 2.854133 2.807921 2.931811 2.785037 2.822379 2.780540 2.789712 2.670039 2.725918 2.743493 2.750029 2.669285 2.754943 2.813393 2.729632 2.839630 2.792497 2.760438 2.770131 2.801213 2.705479 2.804739 2.898671 2.809328 2.943284 2.951348 2.899016 2.850079 2.914458 3.115015 3.079001 3.154641 3.374138 3.298695 5.136100 5.174225 57.413565 57.416704 57.417752 57.405052 57.397409 57.408091 57.411017 57.400409 57.391780 57.392110 57.404544 57.395891 57.379297 57.396443 57.384212 57.401868 57.395141 57.396596 57.399771 57.403775 57.393598 105.843172 105.842466 9.611000671913D+02 PT6516.900S Sat Feb 3 17:45:27 2018 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13244 0.85920 0.97350 0.83812 1.04117 1.26678 1.10034 0.33518 0.40983 0.21683 1.13244 0.85922 0.97318 0.83690 1.06269 1.31974 1.02239 0.23106 0.43931 0.33228 1.17438 0.81386 0.72251 0.52156 0.83721 0.87315 0.86088 -0.11718 -0.02920 -0.08750 1.17432 0.81389 0.71571 0.62733 0.86775 0.86386 0.89069 0.04886 0.06334 0.10679 1.17428 0.81391 0.71729 0.60648 0.87345 0.86355 0.89343 0.03726 0.04729 0.06111 1.17435 0.81395 0.71837 0.60750 0.83810 0.87019 0.89833 -0.03231 0.05605 0.19023 1.17430 0.81390 0.72102 0.65316 0.88331 0.86798 0.88718 0.10068 0.06622 0.08860 1.17426 0.81406 0.71739 0.68256 0.86679 0.88333 0.92232 0.11566 0.12799 0.23795 1.17426 0.81415 0.72148 0.64231 0.85155 0.89554 0.92511 0.08912 0.16430 0.30022 1.17424 0.81408 0.71685 0.66696 0.87047 0.90210 0.90025 0.10902 0.20179 0.17527 1.17428 0.81375 0.71791 0.63204 0.87992 0.87001 0.86314 0.05835 -0.09597 -0.04440 1.17429 0.81415 0.72171 0.64153 0.88638 0.84789 0.92650 0.15293 0.10489 0.20710 1.17426 0.81413 0.72106 0.65448 0.86258 0.91002 0.89821 0.06531 0.22354 0.17682 1.17420 0.81419 0.72301 0.72510 0.92959 0.92325 0.87850 0.25671 0.25516 0.16570 1.17421 0.81411 0.71787 0.70304 0.88764 0.88491 0.92164 0.16244 0.14018 0.26213 1.17446 0.81374 0.75922 0.35292 0.88557 0.88236 0.79048 -0.09500 -0.16927 -0.01586 1.17461 0.81373 0.79692 0.33893 0.73235 0.87909 0.86250 0.12184 0.08307 0.03827 1.17421 0.81420 0.72268 0.72354 0.93852 0.92649 0.85977 0.27118 0.23002 0.14344 1.17444 0.81384 0.75831 0.47809 0.89088 0.90255 0.79828 0.06591 0.08257 0.18160 1.17435 0.81387 0.74738 0.61173 0.89583 0.90151 0.84316 0.20939 0.25252 0.24061 1.17439 0.81393 0.75281 0.57839 0.89475 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13254 0.85914 0.97654 0.86421 0.99502 1.28910 1.08205 0.34859 0.42542 0.23726 1.13255 0.85914 0.97673 0.86676 1.01359 1.30967 1.03304 0.27746 0.45199 0.33243 1.17442 0.81386 0.72196 0.53976 0.82914 0.86820 0.85299 -0.10950 -0.02167 -0.07112 1.17432 0.81390 0.71666 0.62347 0.86128 0.86297 0.89656 0.04087 0.06590 0.10126 1.17431 0.81392 0.71754 0.61089 0.86681 0.86039 0.89363 0.03753 0.04202 0.08544 1.17439 0.81396 0.71880 0.62537 0.82159 0.86787 0.90027 -0.02885 0.05979 0.16256 1.17435 0.81392 0.72098 0.66000 0.87586 0.86333 0.88002 0.11022 0.06333 0.07856 1.17429 0.81408 0.71779 0.68848 0.86136 0.88012 0.91836 0.11597 0.13287 0.22414 1.17429 0.81416 0.72085 0.65185 0.84549 0.89077 0.92280 0.08947 0.16204 0.29197 1.17426 0.81409 0.71710 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0.20065 0.16855 0.25455 1.17459 0.81392 0.79043 0.35407 0.80142 0.91017 0.77659 0.09338 0.00278 0.10133 0.51316 0.22018 0.51807 0.26344 0.51321 0.24816 0.51687 0.26081 0.51410 0.26173 0.51468 0.28689 0.51632 0.26083 0.51639 0.26135 0.51698 0.26338 0.51690 0.26545 0.51575 0.27149 0.51207 0.24033 0.51613 0.25517 0.51283 0.26069 0.51127 0.27212 0.51421 0.26043 0.51329 0.24794 0.51159 0.26968 0.51402 0.24937 0.51197 0.26196 0.50946 0.24313 0.51302 0.26173 0.51681 0.24922 0.51119 0.22640 0.51061 0.23703 0.50643 0.24699 0.50297 0.25777 0.50585 0.23943 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.209874 -0.253352 0.401951 -0.157192 -0.102486 -0.115749 -0.240571 -0.527463 -0.563671 -0.526643 0.131875 -0.465393 -0.486113 -0.821663 -0.649137 0.567127 0.156479 -0.785522 -0.172985 -0.642963 -0.413512 -0.795238 0.181319 0.266657 0.218491 0.238629 0.222318 0.224171 0.198429 0.222852 0.222263 0.219644 0.217653 0.212766 0.247599 0.228708 0.226473 0.216617 0.225357 0.238771 0.218729 0.236610 0.226076 0.247408 0.225253 0.233977 0.262412 0.252360 0.246582 0.239258 0.254714 0.00000 2.29994058e+00 -4.25149212e-01 2.25345513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8459 -1.0806 5.7277 8.2552 -167.4149 -130.4296 -148.9138 9.8142 -5.8374 6.3337 -18.4955 18.4898 0.0056 9.8142 -5.8374 6.3337 261.6500 9.8264 9.9641 -6.3424 -22.2647 104.4985 -10.5324 -12.3129 -4.5504 -16.0842 -9128.7268 -1705.2086 -1353.8647 303.9770 -435.9998 -23.9962 13.9983 -9.6772 45.6217 -1546.8549 -1791.6342 -498.2036 119.3330 -25.0999 10.4940 0 -966.166039 4.586E-9 8.182E-5 -13.750938,13.746745,0.004193,7.2966454,-4.3399986,4.7089199 C01 [X(C21H28O2)] 2.2999406 -0.4251492 2.2534551 @ -0.000163298 -0.000089801 -0.000455483 -0.000125351 0.000053180 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-0.000023766 0.000032608 0.000021515 0.000017790 0.000001083 0.000001461 0.000015247 0.000002997 0.000011806 -0.000025575 0.000002209 -0.000002345 -0.000001809 -0.000022911 0.000010779 0.000024140 0.000016521 -0.000011859 0.000052837 0.000006161 -0.000019460 0.000012080 0.000015809 0.000005156 0.000028722 -0.000004367 0.000031167 0.000029437 0.000031219 -0.000023225 0.000029924 -0.000004680 0.000016820 0.000014719 0.000014819 0.000015076 0.000022604 0.000013564 0.000002101 0.000043974 -0.000011958 -0.000005125 -0.000008708 0.000039434 -0.000022394 -0.000018589 0.000020952 -0.000000343 -0.000027573 0.000020331 -0.000032748 0.000013292 0.000012508 0.000027056 -0.000044000 -0.000010185 0.000009458 0.000010418 0.000010496 0.000004393 -0.000067328 0.000033151 0.000012405 -0.000066105 -0.000004199 -0.000000666 -0.000031024 0.000033069 284.22349999999983 AuxInfo=1/0/N:22,18,14,15,13,12,9,21,10,19,8,20,17,16,23,5,7,4,6,11,3,1,2/CRV:8.3,10.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s4;s6s8;s6;s7s9;s5;s3;s13;s11s15;s1s7;s11;s11;s16;s19;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249336 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,18,14,15,13,12,9,21,10,19,8,20,17,16,23,5,7,4,6,11,3,1,2/CRV:8.3,10.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s4;s6s8;s6;s7s9;s5;s3;s13;s11s15;s1s7;s11;s11;s16;s19;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15176.inp" -scrdir="/scratch/" chk=000249336-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 000249336 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000503 0.000118 0.063811 0.019816 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.030177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2034.3520662403 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C21H28O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,18,14,15,13,12,9,21,10,19,8,20,17,16,23,5,7,4,6,11,3,1,2/CRV:8.3,10.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s4;s6s8;s6;s7s9;s5;s3;s13;s11s15;s1s7;s11;s11;s16;s19;s17;s2s20s21;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5154828 0.1476778 0.1413111 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= 18915 NPrTT= 94962 LenC2= 16904 LenP2D= 53781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.666049354066 -965.834633918863 -0.168584564798 -965.940631432506 -0.105997513643 -962.630290796858 3.310340635648 -965.735422159230 -3.105131362371 -966.022502532938 -0.287080373709 -966.097807865639 -0.075305332701 -966.141155505607 -0.043347639967 -966.163422472801 -0.022266967195 -966.165246658592 -0.001824185791 -966.165297943231 -0.000051284639 -966.166039461690 -0.000741518459 -966.166037749741 0.000001711949 -966.166040703585 -0.000002953844 -966.166041116829 -0.000000413243 -966.166041491264 -0.000000374436 -966.166041499271 -0.000000008007 -966.166041503740 -0.000000004469 -966.166041503886 -0.000000000146 -966.166041503933 -0.000000000047 -966.166041503904 0.000000000029 -966.166041504 21 9.610999403105e+02 -6.314809709958e+03 2.353191661903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037003. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.38D+02 1.42D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.28D+02 3.12D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.12D-01 5.68D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.43D-04 2.51D-03. 79 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.55D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.97D-12 1.10D-07. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.90D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 697 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.982 -12.946 204.225 -25.984 -2.367 191.541 459.515 -47.304 352.507 -103.901 15.549 395.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7639.800S Sat Feb 3 18:17:42 2018 -18.75831 -18.73163 -9.99191 -9.97018 -9.93934 -9.92952 -9.92546 -9.92176 -9.91874 -9.91431 -9.90899 -9.90826 -9.90782 -9.90428 -9.90426 -9.90386 -9.90371 -9.90198 -9.90179 -9.89969 -9.89793 -9.89413 -9.89370 -0.95337 -0.92145 -0.80361 -0.78498 -0.73794 -0.72885 -0.70306 -0.69572 -0.68386 -0.66639 -0.65319 -0.63329 -0.62027 -0.60568 -0.57255 -0.55909 -0.54195 -0.53153 -0.51511 -0.49847 -0.49200 -0.46351 -0.44807 -0.44174 -0.43503 -0.42857 -0.41995 -0.41147 -0.40802 -0.40505 -0.39728 -0.39092 -0.38132 -0.37737 -0.37173 -0.37139 -0.36277 -0.35751 -0.35524 -0.35117 -0.34720 -0.34157 -0.33958 -0.33731 -0.32685 -0.32073 -0.31908 -0.31767 -0.30830 -0.30319 -0.29845 -0.29322 -0.28926 -0.28573 -0.27714 -0.27558 -0.26473 -0.25265 -0.23922 -0.22386 -0.20194 -0.18323 -0.09089 -0.06991 -0.03829 0.05553 0.05737 0.06555 0.07259 0.07473 0.07782 0.08808 0.09207 0.09540 0.09789 0.10655 0.10763 0.11060 0.11828 0.12058 0.12176 0.12665 0.12771 0.13387 0.13563 0.13862 0.14382 0.14619 0.15109 0.15456 0.16019 0.16120 0.16515 0.17020 0.17561 0.18005 0.18540 0.18823 0.19426 0.19589 0.19865 0.20248 0.20540 0.21000 0.21657 0.22312 0.22451 0.22692 0.23062 0.23328 0.24156 0.24802 0.25583 0.26108 0.26681 0.26871 0.27863 0.28031 0.28733 0.29086 0.30000 0.30339 0.30454 0.31456 0.32046 0.32356 0.33316 0.33620 0.34207 0.35290 0.35481 0.36010 0.36731 0.37305 0.37405 0.38018 0.38230 0.38775 0.39145 0.40436 0.41097 0.42017 0.42705 0.43545 0.43780 0.44116 0.44918 0.45601 0.45976 0.46877 0.47164 0.47722 0.48108 0.49042 0.49539 0.50376 0.51002 0.51274 0.52093 0.52686 0.53364 0.54105 0.54786 0.55823 0.56897 0.57904 0.59168 0.59710 0.60803 0.61412 0.62324 0.63191 0.64234 0.66621 0.67677 0.69678 0.71249 0.72301 0.76118 0.77750 0.78123 0.78944 0.79595 0.80839 0.82558 0.84353 0.85977 0.87269 0.88101 0.89320 0.90284 0.91391 0.91852 0.93236 0.94958 0.95611 0.96481 0.98557 0.99046 0.99899 1.00746 1.00990 1.03008 1.03044 1.04243 1.05516 1.06618 1.07856 1.09442 1.11405 1.11691 1.12160 1.12447 1.14030 1.14681 1.15120 1.16148 1.17192 1.19102 1.19798 1.20902 1.22271 1.23468 1.26098 1.26788 1.27556 1.30025 1.30999 1.32944 1.36416 1.36619 1.38272 1.43616 1.46861 1.50187 1.55950 1.60690 1.64717 1.71306 1.72100 22.35235 22.43496 22.50153 22.54187 22.54932 22.59311 22.60126 22.60903 22.61815 22.62544 22.64774 22.65794 22.67377 22.67832 22.70044 22.70116 22.72189 22.73266 22.75919 22.76717 22.77656 41.55187 41.57842 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.209855 -0.253337 0.401420 -0.157244 -0.101962 -0.115509 -0.240613 -0.527112 -0.563667 -0.526967 0.131769 -0.465443 -0.486213 -0.821537 -0.649224 0.567218 0.156527 -0.785472 -0.173065 -0.642980 -0.413514 -0.795229 0.181292 0.266681 0.218288 0.238505 0.222355 0.224143 0.198402 0.222850 0.222247 0.219753 0.217679 0.212759 0.247621 0.228722 0.226480 0.216651 0.225400 0.238789 0.218751 0.236629 0.226065 0.247392 0.225235 0.233978 0.262430 0.252371 0.246573 0.239255 0.254715 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 O O C C C C C C C C C C C C C C C C C C C C C -0.209855 -0.253337 0.401420 0.109436 0.116326 0.122997 -0.018258 -0.104567 -0.118570 -0.089535 0.131769 -0.005063 -0.031012 -0.140698 -0.193844 0.567218 0.156527 -0.086780 0.060913 -0.380550 -0.161142 -0.054686 0.181292 0.00000 -2.30817325e+00 6.14582422e-01 2.20075574e+00 2.76982264e+02 -1.29463147e+01 2.04225448e+02 -2.59842098e+01 -2.36749375e+00 1.91540763e+02 -13.0475 -6.7083 -0.0002 -0.0001 0.0007 10.6560 30.8750 40.5675 58.1712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5354 40.4094 58.0714 66.1869 87.7757 121.0501 127.4568 152.3205 154.6712 186.9418 192.1060 205.4542 223.7854 228.2751 245.7685 263.7483 266.4467 283.9350 289.9660 313.4042 337.8118 343.1016 353.4871 374.1088 406.7444 419.7200 440.0309 448.4974 478.4062 490.4513 501.0271 530.5565 544.1645 558.0149 584.2768 622.5255 652.0079 666.3790 678.4314 694.3902 728.0157 754.6064 775.0038 804.5165 821.8082 837.0103 858.1144 870.5981 881.5773 905.1560 910.3780 912.6875 921.3826 931.2731 938.4744 952.9589 966.2968 979.2911 995.1357 999.7187 1009.1315 1015.6689 1028.0284 1029.6483 1043.2541 1063.7489 1074.0118 1099.0538 1102.2241 1108.1340 1118.4391 1124.5303 1145.2651 1154.7248 1156.1420 1170.1459 1174.0353 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