Gaussian 09 GINC-KIMIK2027 CBGUSER 000206510 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:8,9,15,6,7,14,13,10,19,20,23,5,12,17,11,18,21,22,16,4,1,2,3/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44O1OONCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4;s11;s11;s12;s13s14;s1s4s10;s12;s4s17;s17;s18;s2s19;s3s20s21;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s19;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24156.inp" -scrdir="/scratch/" chk=000206510.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 000206510 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 19 19 20 20 21 23 23 16 21 23 22 23 11 16 18 6 7 10 24 8 25 26 9 27 28 9 29 30 31 32 16 33 34 12 13 14 17 15 35 36 15 37 38 39 40 18 19 20 21 41 22 42 22 43 44 1.2108 1.3919 1.4627 1.3883 1.4645 1.422 1.4364 1.4392 1.5445 1.544 1.5391 1.1178 1.54 1.1032 1.1012 1.5381 1.1039 1.1028 1.5427 1.1022 1.1035 1.1038 1.1022 1.5069 1.1114 1.1111 1.3854 1.4899 1.4871 1.4348 1.5625 1.1045 1.1044 1.5611 1.1047 1.1047 1.1011 1.1012 1.4392 1.4143 1.4151 1.3719 1.0844 1.3725 1.0911 1.438 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 11 11 16 6 6 6 7 7 10 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 5 5 5 16 16 33 4 4 12 11 11 14 11 11 11 15 15 35 12 12 12 15 15 37 13 13 13 14 14 39 1 1 4 12 12 18 4 4 17 17 17 21 18 18 22 2 2 19 3 3 20 2 2 2 3 3 43 2 3 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 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 23 16 18 18 7 10 24 10 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 16 33 34 33 34 34 12 13 13 14 17 17 15 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 4 10 10 18 19 19 17 20 20 21 41 41 22 42 42 19 22 22 20 21 21 3 43 44 43 44 44 106.2352 106.3335 129.4114 105.6531 124.9355 105.4463 111.8897 109.268 112.9374 108.6479 108.5475 105.8551 111.2852 111.4363 110.2267 111.6153 106.4994 105.8936 110.8172 111.3665 112.084 110.5868 106.1867 107.3353 110.9294 110.7011 111.1568 110.4818 106.2806 107.2462 110.6608 111.0032 110.5095 111.2377 106.2306 111.4732 109.5189 109.7799 109.5074 110.4798 105.9263 110.4885 136.0924 113.4186 111.9949 108.7177 139.2873 102.5904 112.5004 112.4271 111.0455 111.0119 107.3104 103.5244 111.8544 111.869 111.4857 111.4872 106.7278 108.471 110.306 110.2946 110.4022 110.387 106.984 118.6805 125.481 115.8373 106.1128 132.4376 121.4496 109.0278 127.9686 123.0035 114.8296 121.7529 123.4175 113.9567 122.1224 123.9208 127.0937 109.5992 123.3071 126.9199 109.6266 123.4534 108.2055 107.9417 107.9434 107.8206 107.8227 116.839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 23 23 22 22 22 16 16 18 18 11 11 18 18 11 11 16 16 7 7 7 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 33 33 34 34 4 4 13 13 4 4 4 12 12 12 11 11 11 17 17 17 11 11 14 14 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 12 12 19 19 12 12 18 18 4 4 17 17 17 17 41 41 18 18 42 42 2 2 19 19 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 22 22 23 23 23 11 11 11 11 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 19 22 3 43 44 20 21 2 43 44 12 13 12 13 1 10 1 10 17 20 17 20 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 16 33 34 16 33 34 16 33 34 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 1 4 1 4 1 4 14 17 14 17 15 35 36 15 35 36 15 37 38 15 37 38 18 19 18 19 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 4 20 4 20 21 41 21 41 22 42 22 42 2 22 2 22 3 21 3 21 3 20 3 20 179.9622 -0.0239 0.038 116.4693 -116.3968 -179.9656 0.0233 -0.0378 -116.5476 116.4752 -179.9672 0.3395 0.0964 -179.5969 -178.4849 1.1348 1.4404 -178.9399 -0.1265 179.939 179.9334 -0.0011 27.6895 -92.0705 149.2173 150.835 31.075 -87.6373 -88.9265 151.3135 32.6012 -28.0909 -149.8582 92.1728 -150.5661 87.6666 -30.3023 88.9463 -32.821 -150.79 170.4775 49.1344 -66.7699 -70.7258 167.9311 52.0268 49.8192 -71.5239 172.5718 -16.7719 -138.3852 103.8797 103.6799 -17.9334 -135.6685 -138.1843 100.2024 -17.5327 17.7505 -102.8555 139.4505 138.7011 18.095 -99.599 -103.0203 136.3737 18.6796 -0.5994 120.1026 -122.1522 120.8714 -118.4267 -0.6815 -121.3896 -0.6876 117.0576 -5.3742 175.0356 115.9756 -63.6146 -127.7249 52.6849 -179.9311 -0.0298 -0.1629 179.7384 179.9426 -60.6648 60.6256 0.2557 119.6483 -119.0613 -0.0116 120.1444 -120.1768 -179.8683 -59.7124 59.9665 -0.0497 179.9715 179.8101 -0.1687 -0.2507 -121.2815 120.7546 -120.654 118.3151 0.3512 120.0503 -0.9806 -118.9444 0.1686 121.14 -120.7796 -120.2383 0.7332 118.8135 120.5936 -118.435 -0.3546 0.1099 -179.9517 -179.9085 0.03 179.973 -0.0245 -0.0031 179.9994 179.8886 -0.1948 -0.0376 179.879 -179.997 -0.0127 0.0004 179.9847 -179.9907 0.0218 0.0944 -179.893 0.0004 179.9898 -179.9863 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13695 LenP2D= 42995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.59D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00176 0.00288 0.00332 0.00390 0.00648 0.00854 0.01103 0.01189 0.01265 0.01572 0.01664 0.01696 0.01812 0.01949 0.01960 0.01989 0.02005 0.02115 0.02175 0.02202 0.02450 0.03263 0.03407 0.03610 0.03903 0.03948 0.04071 0.04095 0.04360 0.04873 0.05011 0.05065 0.05110 0.05317 0.05426 0.05551 0.05600 0.05648 0.05990 0.06199 0.06900 0.07026 0.07186 0.07208 0.07243 0.07505 0.07867 0.08174 0.08487 0.08678 0.09037 0.09209 0.09399 0.09462 0.10926 0.11319 0.11486 0.11760 0.12829 0.13144 0.15533 0.15944 0.19249 0.20393 0.21436 0.21784 0.22005 0.23122 0.23760 0.24043 0.24176 0.24706 0.24792 0.24847 0.25234 0.25923 0.26156 0.26245 0.26533 0.27325 0.27859 0.28500 0.28817 0.29843 0.30447 0.31185 0.31772 0.32090 0.32538 0.32582 0.32900 0.33165 0.33188 0.33205 0.33246 0.33266 0.33279 0.33312 0.33368 0.33401 0.33443 0.33479 0.33524 0.33566 0.33658 0.33920 0.34085 0.34628 0.34836 0.35475 0.35725 0.36490 0.37610 0.38421 0.39459 0.40263 0.41349 0.42772 0.44241 0.44597 0.45069 0.49040 0.50369 0.61759 0.87680 RFO step: Lambda=-1.28386785D-08. 1 2 0.00052130 0.00000032 0.00001685 0.00001685 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.92363 1.95667 1.86562 1.97411 1.91694 1.91386 1.88340 1.91800 1.85346 1.91916 2.38443 1.97637 1.95051 1.89857 2.43188 1.76396 1.94694 2.00501 1.94052 1.94068 1.86744 1.78100 1.98545 1.94062 1.94709 1.94598 1.86537 1.87454 1.89725 1.95057 1.90158 1.96048 1.87830 2.10227 2.13760 2.04322 1.85806 2.31525 2.10987 1.88707 2.25402 2.14210 2.01982 2.13379 2.12958 1.99831 2.13575 2.14912 2.22018 1.92167 2.14063 2.20677 1.91998 2.15562 1.87593 1.90279 1.90231 1.90294 1.90347 1.97392 3.00215 -0.17932 0.28904 2.34935 -1.77164 -3.00187 0.18227 -0.29022 -2.35044 1.76971 3.13282 -0.10463 0.00956 3.05530 -3.11569 0.01134 0.00458 3.13162 -0.01174 3.13007 -3.13600 0.00582 0.67850 -1.38061 2.82136 2.84665 0.78754 -1.29368 -1.32287 2.90120 0.81998 -0.69761 -2.83989 1.35803 -2.84308 1.29781 -0.78745 1.31943 -0.82286 -2.90812 2.99761 0.89239 -1.13809 -1.24102 2.93695 0.90647 0.87578 -1.22944 3.02326 -0.39996 -2.52949 1.68335 1.64801 -0.48153 -2.55187 -2.54438 1.60926 -0.46108 0.45167 -1.62699 2.58629 2.58609 0.50743 -1.56247 -1.59021 2.61431 0.54441 -0.03201 2.04501 -2.16237 2.09103 -2.11514 -0.03933 -2.11619 -0.03918 2.03662 -0.14999 3.00647 1.97418 -1.15254 -2.29519 0.86128 3.08067 -0.00361 0.01068 -3.07360 3.00824 -1.21131 0.91760 -0.23141 1.83223 -2.32205 0.21624 2.31579 -1.86042 -3.00867 -0.90912 1.19785 -0.00378 -3.14012 -3.06364 0.08320 0.35450 -1.70045 2.51218 -1.71380 2.51444 0.44389 2.49051 0.43556 -1.63499 -0.35278 1.69936 -2.50439 -2.47892 -0.42678 1.65265 1.72009 -2.51096 -0.43152 0.00962 -3.13218 -3.13647 0.00492 3.12870 -0.01427 -0.00703 3.13318 -3.14116 0.00477 0.00068 -3.13657 3.10113 0.00402 -0.03909 -3.13620 -3.09753 -0.00389 0.03969 3.13333 -0.00175 -3.10230 3.10211 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.002588 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.143118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 19 19 20 20 21 23 23 16 21 23 22 23 11 16 18 6 7 10 24 8 25 26 9 27 28 9 29 30 31 32 16 33 34 12 13 14 17 15 35 36 15 37 38 39 40 18 19 20 21 41 22 42 22 43 44 1.2623 1.422 1.4851 1.4223 1.4837 1.4302 1.4199 1.4399 1.5513 1.551 1.5387 1.1079 1.5577 1.1094 1.1059 1.5557 1.1026 1.1099 1.5704 1.1048 1.1054 1.1055 1.1047 1.5301 1.1099 1.1071 1.3794 1.5123 1.5098 1.4481 1.5736 1.1098 1.1043 1.5727 1.1057 1.1087 1.1049 1.1037 1.4429 1.4241 1.4185 1.3933 1.0923 1.3964 1.0884 1.4185 1.1003 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 11 11 16 6 6 6 7 7 10 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 5 5 5 16 16 33 4 4 12 11 11 14 11 11 11 15 15 35 12 12 12 15 15 37 13 13 13 14 14 39 1 1 4 12 12 18 4 4 17 17 17 21 18 18 22 2 2 19 3 3 20 2 2 2 3 3 43 2 3 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 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 23 16 18 18 7 10 24 10 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 16 33 34 33 34 34 12 13 13 14 17 17 15 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 4 10 10 18 19 19 17 20 20 21 41 41 22 42 42 19 22 22 20 21 21 3 43 44 43 44 44 104.7187 104.7891 128.8074 106.6758 124.5086 102.5249 112.9555 109.4244 114.8995 108.1888 108.5953 104.6982 109.239 112.7632 110.1729 112.6244 107.327 104.2659 112.3417 109.11 113.0278 110.2512 107.7942 105.7857 111.4597 110.4062 112.0389 110.3289 106.8744 105.863 110.073 111.7275 110.216 112.1095 106.8913 113.1087 109.8302 109.6569 107.9124 109.8933 106.1941 109.9603 136.6205 113.2377 111.7549 108.7799 139.3405 101.0666 111.5554 114.8754 111.1822 111.1954 106.9953 102.0425 113.7569 111.1918 111.5607 111.496 106.8775 107.4019 108.7038 111.7609 108.9512 112.3285 107.6186 120.4514 122.4745 117.0685 106.4586 132.6547 120.8861 108.1212 129.1452 122.7336 115.727 122.2566 122.0163 114.4948 122.3693 123.1354 127.2049 110.1053 122.6497 126.4359 110.0101 123.5076 107.4884 109.0222 108.9961 109.0291 109.0591 113.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 23 23 22 22 22 16 16 18 18 11 11 18 18 11 11 16 16 7 7 7 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 33 33 34 34 4 4 13 13 4 4 4 12 12 12 11 11 11 17 17 17 11 11 14 14 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 12 12 19 19 12 12 18 18 4 4 17 17 17 17 41 41 18 18 42 42 2 2 19 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 23 23 23 22 22 23 23 23 11 11 11 11 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 19 22 3 43 44 20 21 2 43 44 12 13 12 13 1 10 1 10 17 20 17 20 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 16 33 34 16 33 34 16 33 34 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 1 4 1 4 1 4 14 17 14 17 15 35 36 15 35 36 15 37 38 15 37 38 18 19 18 19 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 4 20 4 20 21 41 21 41 22 42 22 42 2 22 2 22 3 21 3 21 3 20 3 172.0518 -10.2216 16.472 134.5208 -101.5982 -172.0378 10.3853 -16.538 -134.5823 101.4915 179.5279 -5.9132 0.5464 175.1054 -178.5226 0.6443 0.2934 179.4603 -0.6662 179.3405 -179.7031 0.3036 38.8733 -79.1062 161.6499 163.1007 45.1211 -74.1228 -75.7969 166.2235 46.9796 -39.9695 -162.713 77.8105 -162.8973 74.3591 -45.1173 75.5983 -47.1452 -166.6217 171.736 51.1151 -65.2208 -71.1184 168.2608 51.9249 50.1644 -70.4564 173.2077 -22.9134 -144.927 96.4514 94.4279 -27.5856 -146.2072 -145.7799 92.2065 -26.4151 25.8796 -93.2186 148.1857 148.1734 29.0752 -89.5205 -91.1124 149.7894 31.1937 -1.8361 117.1677 -123.898 119.8051 -121.1911 -2.2567 -121.2519 -2.2482 116.6862 -8.5979 172.2534 113.1069 -66.0418 -131.5102 49.3411 176.5356 -0.2116 0.6 -176.1473 172.3102 -69.4522 52.5243 -13.256 104.9817 -133.0418 12.4052 132.6996 -106.579 -172.3241 -52.0297 68.6917 -0.2077 -179.91 -175.5685 4.7293 20.318 -97.4197 143.9459 -98.19 144.0723 25.4379 142.6999 24.9622 -93.6722 -20.2259 97.3508 -143.506 -142.043 -24.4662 94.677 98.5427 -143.8806 -24.7374 0.542 -179.4642 -179.7132 0.2806 179.265 -0.8143 -0.4022 179.5184 -179.9674 0.2781 0.0402 -179.7143 177.6947 0.2305 -2.2261 -179.6904 -177.4924 -0.2232 2.26 179.5292 -0.0975 -177.7596 177.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:8,9,15,6,7,14,13,10,19,20,23,5,12,17,11,18,21,22,16,4,1,2,3/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44O1OONCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4;s11;s11;s12;s13s14;s1s4s10;s12;s4s17;s17;s18;s2s19;s3s20s21;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s19;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454574 0.000000 5.040473 2.371210 0.000000 2.280088 5.542061 5.002146 0.000000 2.810969 9.059256 7.834200 3.831765 0.000000 4.327103 10.455696 9.334780 5.044901 1.544508 0.000000 3.161039 9.283444 7.924051 4.424912 1.544012 2.457591 0.000000 5.153865 11.460672 10.157451 6.212667 2.461045 1.539993 2.480445 0.000000 4.588643 10.807150 9.372318 5.908685 2.459787 2.483367 1.538130 1.542658 0.000000 2.419658 7.967865 7.066287 2.494136 1.539095 2.554764 2.570031 3.791535 3.798587 0.000000 3.632769 5.948718 5.933464 1.421999 4.530366 5.437511 5.227153 6.722014 6.617959 3.007117 0.000000 4.563952 5.040802 5.536637 2.306657 5.867876 6.821481 6.479768 8.092482 7.915692 4.364196 1.385440 0.000000 4.599197 7.345093 7.423367 2.700888 4.612220 5.109390 5.425515 6.451005 6.613895 3.130296 1.489926 2.404192 0.000000 5.926978 5.977990 6.844705 3.647377 6.832918 7.556048 7.499329 8.872006 8.844184 5.297080 2.382067 1.487119 2.534596 0.000000 5.942776 7.356480 7.917122 3.802221 6.174013 6.617772 6.934523 7.951236 8.122173 4.687019 2.382514 2.394646 1.562545 1.561085 0.000000 1.210800 6.572958 5.562677 1.436439 2.517433 3.885194 3.149795 4.951946 4.611486 1.506876 2.584393 3.707123 3.408268 4.952143 4.803044 0.000000 4.234894 3.687873 4.124812 2.343742 6.174292 7.356664 6.653433 8.537363 8.167457 4.805010 2.292104 1.434756 3.657236 2.739457 3.829141 3.728332 0.000000 2.844268 4.113395 3.675424 1.439202 5.064498 6.386124 5.490829 7.477968 7.016889 3.865491 2.279856 2.296931 3.764024 3.782163 4.466704 2.549977 1.439181 0.000000 5.310113 2.474519 3.617511 3.686857 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2.163926 4.996600 6.262161 5.290496 7.359779 6.797069 2.720846 6.392328 5.170668 7.645083 5.432318 7.776963 6.816220 8.988550 0.000000 4.860105 10.706946 9.787250 5.141312 2.184364 1.109417 2.804849 2.202064 3.035789 2.710251 5.263725 6.629310 4.677533 7.188311 6.125536 4.199434 7.346631 6.544748 8.756823 7.327179 9.308000 8.686963 10.985013 3.088291 0.000000 4.770252 10.854216 9.770788 5.409042 2.226450 1.105907 3.409587 2.230422 3.418544 2.984924 5.719772 7.078887 5.341938 7.773273 6.743888 4.324412 7.661487 6.741483 9.040087 7.377270 9.476928 8.749881 10.992058 2.487808 1.784558 0.000000 2.751667 8.774144 7.272414 4.329113 2.218494 3.406336 1.102638 3.428559 2.231175 3.012421 5.325969 6.456246 5.764623 7.601221 7.292267 3.100337 6.415647 5.169854 7.556084 5.253716 7.568767 6.558070 8.666533 2.460031 3.862786 4.295660 0.000000 3.755759 9.443059 8.312484 4.469576 2.182847 2.790818 1.109926 3.006694 2.201725 2.747220 5.020109 6.239072 5.009343 7.096448 6.536063 3.465850 6.571277 5.587833 7.839192 6.076736 8.147912 7.382025 9.595150 3.076436 2.726058 3.857269 1.787668 0.000000 6.121958 12.434061 11.179018 7.069731 3.373767 2.214973 3.258926 1.104785 2.233544 4.611523 7.455530 8.821942 7.022991 9.496525 8.500563 5.881767 9.361404 8.367387 10.727003 8.878735 11.088744 10.266160 12.508464 3.879830 2.395845 2.806997 4.251178 3.473085 0.000000 5.503131 12.013935 10.553471 6.857491 3.022311 2.202033 3.253621 1.105378 2.212265 4.467100 7.480939 8.838883 7.311166 9.703939 8.821486 5.526908 9.190453 8.050270 10.505689 8.368470 10.710851 9.756269 11.923369 2.986179 3.059371 2.414746 4.011354 3.966923 1.775213 0.000000 4.637302 11.007983 9.340777 6.391275 2.980443 3.223190 2.196096 2.210872 1.105458 4.446114 7.295948 8.549948 7.469942 9.611815 9.042960 5.017700 8.622220 7.350655 9.811859 7.397516 9.808485 8.723668 10.781028 2.909310 3.970470 3.958737 2.422036 3.067637 2.971127 2.336768 0.000000 5.386698 11.496706 10.061671 6.668181 3.382670 3.288373 2.216566 2.234385 1.104726 4.648110 7.329357 8.590055 7.255754 9.465847 8.800267 5.451157 8.852808 7.739089 10.093113 8.000716 10.255630 9.319177 11.448471 3.857585 3.547979 4.269510 2.793992 2.413803 2.401083 2.948337 1.775424 0.000000 3.103335 8.305545 7.547970 2.822785 2.181344 2.758589 3.541416 4.231981 4.588949 1.109880 3.037702 4.365689 2.964669 5.175119 4.381957 2.148912 4.960243 4.185739 6.346980 5.065265 6.901848 6.364766 8.621935 2.570140 2.881206 2.749952 4.026100 3.729697 4.948804 4.705465 5.148075 5.436963 0.000000 3.219864 8.256990 7.569642 2.735889 2.177059 2.865353 2.798612 4.107337 4.081687 1.107127 2.845349 4.187939 2.636828 4.926859 4.206444 2.172543 4.846765 4.133346 6.247926 5.079848 6.853971 6.366081 8.663373 3.080896 2.562718 3.440116 3.323225 2.483141 4.652604 4.918230 4.860668 4.650533 1.772839 0.000000 4.885305 7.932243 7.947655 3.174498 4.527769 4.967114 5.046126 6.272670 6.322223 3.219078 2.179884 3.069343 1.109799 3.121406 2.229293 3.663039 4.253723 4.289649 5.563805 5.603098 6.569048 6.579792 8.720533 5.365711 4.337663 5.352244 5.462330 4.446237 6.606269 7.130584 7.172180 6.714778 3.309334 2.364830 0.000000 4.719568 8.168568 8.083295 3.141552 4.215881 4.507709 5.236400 6.016115 6.390297 2.853374 2.216200 3.270987 1.104326 3.426339 2.225343 3.478198 4.445457 4.370653 5.803377 5.666968 6.772744 6.711195 8.867221 4.842948 4.066886 4.526092 5.735275 4.961963 6.451916 6.672031 7.144006 7.011622 2.331623 2.505387 1.779788 0.000000 6.725665 6.023370 7.161558 4.420602 7.709378 8.442755 8.465852 9.884076 9.897769 6.170751 3.241533 2.201616 3.427523 1.105716 2.230286 5.738525 3.172547 4.381870 3.630997 5.632291 5.002512 5.823331 7.238437 8.136389 8.080074 8.522288 8.542700 8.119796 10.415112 10.539241 10.526913 10.468540 5.902262 5.882172 4.137368 4.149870 0.000000 6.525941 6.194484 7.206605 4.241486 7.371980 8.126134 7.837199 9.448178 9.293666 5.889827 3.054659 2.172304 3.127223 1.108712 2.231728 5.512549 3.210117 4.309367 3.798050 5.585482 5.134982 5.865435 7.412343 7.970799 7.639622 8.423818 7.901809 7.302620 9.893562 10.240973 10.000559 9.703634 5.901840 5.347593 3.364315 4.139602 1.778675 0.000000 6.361906 7.784905 8.365634 4.267859 6.497073 6.862495 7.482411 8.382482 8.722167 5.037980 2.935905 2.951998 2.193650 2.196157 1.104949 5.183853 4.303577 4.933414 5.308727 6.311565 6.548077 6.958778 8.773067 7.009096 6.409783 6.782183 7.841874 7.159167 8.802864 9.005120 9.444304 9.326220 4.487225 4.718728 3.056787 2.370075 2.378883 3.059992 0.000000 6.836115 8.253563 8.904707 4.710535 6.752655 7.057786 7.439827 8.467018 8.684844 5.349064 3.298484 3.311920 2.232036 2.238431 1.103709 5.609560 4.747225 5.426426 5.739246 6.841568 7.033871 7.489268 9.329884 7.482341 6.388502 7.204876 7.838204 6.868025 8.737502 9.259115 9.530532 9.094929 5.085305 4.679583 2.426524 2.814251 2.832537 2.438301 1.782511 0.000000 6.371794 2.840004 4.504485 4.543008 8.397868 9.579335 8.857958 10.809761 10.398823 7.011694 4.270090 2.991690 5.391654 3.461581 4.961894 5.905058 2.209442 3.496292 1.092277 4.033261 2.179009 3.462861 4.211366 8.586743 9.477983 9.822426 8.516843 8.665456 11.538937 11.399675 10.781193 10.976306 7.090955 6.964116 5.945431 6.232317 3.287777 3.562848 5.332212 5.688956 0.000000 2.267828 4.516239 2.845863 2.916864 5.098676 6.620918 5.320084 7.384989 6.653112 4.465396 4.246167 4.514912 5.647129 6.022780 6.576949 2.955753 3.505108 2.202234 4.029459 1.088405 3.476023 2.189966 4.218178 4.819349 7.043403 6.983719 4.590697 5.678165 8.357617 7.716225 6.614363 7.375206 4.967881 5.032008 5.997351 5.997655 6.557588 6.465404 6.970697 7.507532 5.121618 0.000000 7.165746 2.116931 2.115759 6.862614 9.947741 11.455555 10.015454 12.248084 11.387584 9.099437 7.587906 6.898154 9.064729 7.995366 9.278167 7.585674 5.466573 5.450111 4.460624 4.459242 3.137159 3.137715 1.100282 9.739973 11.735679 11.818671 9.194990 10.156383 13.175012 12.623751 11.326971 11.955622 9.498385 9.408885 9.466454 9.751388 8.064794 8.088930 9.683341 10.115066 4.916545 4.922060 0.000000 6.845939 2.122119 2.121667 6.496185 9.623939 11.078062 9.965026 11.984804 11.318201 8.722901 7.199863 6.525348 8.679059 7.640142 8.839909 7.230243 5.121922 5.107021 4.171363 4.170747 2.904852 2.904823 1.107654 9.303479 11.424768 11.273919 9.234928 10.218724 12.959678 12.259741 11.239731 12.026174 8.925976 9.172839 9.273227 9.224341 7.559332 7.968979 9.044128 9.784499 4.659123 4.665556 1.842165 0.000000 0.4183853 0.1362317 0.1053306 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13653 LenP2D= 42730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.25339027261 -1015.22395858581 0.029431686798 -1015.57188348048 -0.347924894662 -1015.59882542963 -0.026941949153 -1015.69096901567 -0.092143586040 -1015.69653411420 -0.005565098532 -1015.69773729911 -0.001203184907 -1015.69783056357 -0.000093264467 -1015.69784203032 -0.000011466745 -1015.69808078286 -0.000238752540 -1015.69808026793 0.000000514932 -1015.69808135772 -0.000001089790 -1015.69808149348 -0.000000135763 -1015.69808151193 -0.000000018451 -1015.69808151369 -0.000000001756 -1015.69808151369 0.000000000002 -1015.69808151373 -0.000000000040 -1015.69808151377 -0.000000000043 -1015.69808151 18 1.011614031083e+03 -6.121229549036e+03 2.216988020360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.33956047e-01 -1.16730577e+00 -1.02260102e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 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 -0.000802297 0.071794994 0.009275029 -0.015716519 -0.005736222 -0.001938319 0.000941562 0.018406245 0.002081300 -0.004977358 -0.005614510 -0.001184310 -0.004810274 -0.000567779 0.005349347 -0.000048184 -0.002515346 0.002421720 -0.005903526 0.006379724 -0.000887643 0.012183900 -0.001327406 0.003488646 0.004078511 0.009247034 -0.006970994 0.010860201 -0.002736465 0.003578778 -0.009565788 0.001252698 -0.001158888 0.012387736 0.007034949 0.001725965 0.008931089 -0.001186837 0.000714849 -0.008211212 -0.006667815 -0.001337591 0.001932091 -0.006600085 -0.000556150 -0.014285063 -0.067678474 -0.009130147 0.009013014 0.000919442 0.000900119 0.006406761 0.002842766 0.001054405 0.003243747 -0.008019683 -0.000600699 0.016068090 0.001633210 0.001473779 0.012553801 0.015569624 0.002722614 -0.013781011 -0.020546935 -0.003438132 -0.004182916 0.004174057 0.000107143 0.000954336 -0.003773154 -0.005072437 -0.002224332 -0.002474685 -0.002615518 -0.000031222 -0.001420477 0.002890683 -0.000392144 -0.000702232 -0.000520833 -0.000763077 -0.004550121 -0.001322567 0.002026648 -0.001146919 -0.000137044 0.000608780 0.000738793 0.000898254 0.000108409 0.000988259 0.000525008 0.000677974 0.000639724 -0.002021628 -0.001961881 0.000996236 -0.001040083 -0.000199920 0.002388359 0.002079713 0.002506730 -0.001182673 -0.000395155 0.002822968 -0.000698865 0.000720594 -0.001431186 -0.001695839 0.000655766 -0.001268552 -0.001541496 -0.001216187 0.000605959 -0.001344231 0.000911188 0.000763755 -0.001091310 -0.001065348 -0.004328955 -0.002987669 -0.000694775 -0.002341103 -0.001175561 -0.000317101 -0.006284961 0.004931765 0.000638278 -0.006164585 0.005044909 -0.000591631 0.071794994 0.010219724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1015.71072685643 -1015.71078356649 -0.000056710062 -1015.71078364681 -0.000000080323 -1015.71113379708 -0.000350150264 -1015.71113237254 0.000001424535 -1015.71113453015 -0.000002157606 -1015.71113452594 0.000000004211 -1015.71113463191 -0.000000105978 -1015.71113463409 -0.000000002175 -1015.71113463424 -0.000000000149 -1015.71113463429 -0.000000000055 -1015.71113463 11 1.010767140748e+03 -6.090496489822e+03 2.202084657404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.804757 -18.804065 -18.751489 -14.064601 -10.016707 -10.012189 -9.964576 -9.963919 -9.945283 -9.937309 -9.919774 -9.915756 -9.912892 -9.912424 -9.909185 -9.909160 -9.908434 -9.903543 -9.898269 -9.888466 -9.886133 -9.883591 -9.880797 -1.022295 -0.967153 -0.938119 -0.896931 -0.782675 -0.772542 -0.757563 -0.717607 -0.695237 -0.680069 -0.659096 -0.650001 -0.631468 -0.618626 -0.602171 -0.573829 -0.557591 -0.544002 -0.518360 -0.503629 -0.500481 -0.490698 -0.478552 -0.459161 -0.457203 -0.440285 -0.436979 -0.420950 -0.413866 -0.411955 -0.409117 -0.400977 -0.391748 -0.383279 -0.378085 -0.371053 -0.368418 -0.358636 -0.353075 -0.344500 -0.339012 -0.328646 -0.323212 -0.320192 -0.319206 -0.314791 -0.301908 -0.300455 -0.296757 -0.292983 -0.289608 -0.285179 -0.276195 -0.273238 -0.266603 -0.254844 -0.233187 -0.215788 -0.189945 -0.171036 -0.067247 -0.040728 0.001454 0.029215 0.034177 0.057802 0.062631 0.068050 0.074717 0.081269 0.094377 0.100640 0.104455 0.105802 0.107115 0.111765 0.119381 0.121681 0.131426 0.132877 0.137661 0.141328 0.147716 0.151240 0.153388 0.154582 0.168386 0.170210 0.178341 0.181757 0.185228 0.186620 0.189131 0.202571 0.205408 0.208216 0.212237 0.219903 0.222273 0.226386 0.234242 0.240634 0.246061 0.249070 0.253357 0.254891 0.263777 0.265599 0.270242 0.275188 0.281553 0.286605 0.289215 0.290891 0.294541 0.301135 0.305807 0.307245 0.315152 0.317771 0.324972 0.328260 0.330494 0.340097 0.346151 0.350493 0.355613 0.363608 0.369806 0.376575 0.382956 0.387996 0.390579 0.397181 0.399229 0.404554 0.411393 0.414762 0.424337 0.425653 0.440041 0.447940 0.454816 0.459177 0.464424 0.476116 0.482531 0.490036 0.495384 0.501254 0.509771 0.516003 0.520233 0.531507 0.538599 0.546011 0.555204 0.572210 0.584051 0.604292 0.618480 0.621315 0.631047 0.635078 0.654781 0.682943 0.694572 0.706054 0.723016 0.737022 0.752259 0.762143 0.803298 0.812473 0.815529 0.819322 0.833875 0.847739 0.850758 0.859885 0.875944 0.915224 0.928518 0.941843 0.945422 0.952998 0.955949 0.974866 0.991801 1.001533 1.006515 1.012498 1.016192 1.027448 1.047084 1.058217 1.067245 1.077296 1.088424 1.097366 1.108989 1.111035 1.119920 1.136066 1.153757 1.166238 1.179864 1.184414 1.195914 1.202982 1.204299 1.220405 1.255360 1.270251 1.279067 1.316628 1.333611 1.360933 1.396220 1.457554 1.507084 1.512785 1.552436 1.714394 1.764489 1.774983 22.303533 22.427916 22.464284 22.494563 22.524145 22.561517 22.579269 22.599811 22.603127 22.616189 22.622107 22.663360 22.674619 22.680861 22.697960 22.708671 22.726740 22.769340 22.830150 31.522187 41.538133 41.554671 41.560286 29.116416 29.116352 29.116720 22.044936 15.957259 15.959543 15.953893 15.953892 15.954397 15.953874 15.957524 15.952635 15.954799 15.954244 15.953549 15.958674 15.957710 15.951919 15.958185 15.957721 15.958746 15.958664 15.957633 2.303831 2.433286 2.814109 2.014578 1.643416 1.495348 1.324727 1.586810 1.570859 1.643242 1.652888 1.516539 1.396161 1.609596 1.748269 1.639104 1.723666 1.648469 1.581833 1.448114 1.313377 1.392853 1.512019 1.494110 1.221417 1.292053 1.012003 1.152919 1.155464 1.371582 1.502122 1.324734 1.498693 1.572396 1.146624 1.788519 1.038714 1.087276 1.365589 1.535377 1.263183 1.540887 1.611892 1.908579 1.807885 1.328374 1.612796 2.128265 1.455616 1.424086 1.297387 1.316963 1.331598 1.177586 1.118598 1.678360 1.432240 2.391359 1.676398 1.749551 1.900168 1.607487 1.942883 1.785890 2.053795 2.339282 1.194273 1.765261 1.188103 1.145564 1.643758 1.271851 1.188531 0.961111 1.355292 1.403982 1.592578 1.154945 1.601305 1.552777 1.282862 1.429892 1.349795 1.524377 1.362856 1.372465 1.300499 1.278388 1.573450 1.689949 1.587298 1.658917 1.494327 1.457790 1.696558 1.589792 1.501861 1.579506 1.364447 1.324982 1.697694 1.390152 1.548319 1.627509 1.921792 1.360782 1.591704 1.180751 1.362657 1.379112 1.524040 1.618541 1.408516 1.554689 1.472458 1.462189 1.613601 1.460828 1.754103 1.833201 1.753142 1.651277 1.532386 1.787777 1.643884 1.748884 1.485861 1.604977 1.765893 1.431521 1.962288 1.482855 1.717431 1.411841 1.680755 1.519583 1.987983 2.010808 2.250120 2.195838 2.397894 2.641564 2.191276 2.334539 2.277662 2.449173 2.679574 1.892954 2.111045 1.791027 1.900516 2.326231 1.927999 2.272720 2.249962 2.090868 2.127356 1.796418 2.250266 2.366523 2.637644 2.831707 2.193060 2.415982 1.868550 2.154066 3.093965 2.291675 2.216031 2.180325 2.516485 2.431210 2.316043 2.609657 2.445015 2.582925 2.506914 2.810111 2.711500 2.403132 2.547830 3.022628 2.958458 3.036064 3.051996 2.966409 3.072144 2.864731 3.008622 2.927441 2.777432 2.956088 2.816234 2.900313 2.966541 2.561953 2.722853 2.629245 2.630183 2.793760 3.012572 2.740609 2.638566 2.793826 2.642881 2.877974 2.835965 2.800243 2.793538 2.890372 2.787388 2.857963 2.758467 3.044814 2.887730 2.817463 2.863829 2.871775 2.930787 3.486523 3.317864 2.921232 3.210721 5.169597 5.348022 5.542459 57.407252 57.408538 57.396178 57.406879 57.411556 57.416368 57.403878 57.409153 57.413782 57.407586 57.407436 57.386095 57.377586 57.396151 57.374491 57.381727 57.400453 57.392808 57.391007 80.071842 105.844696 105.839894 105.841732 1.010767140748D+03 PT21479.400S 2017-11-14T20:05:12.000+01:00 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 O O O N 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 -0.200581 -0.253980 -0.245511 -0.284912 -0.031859 -0.492836 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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 1.13251 0.85918 0.97168 0.87219 1.33107 1.04307 1.00563 0.44180 0.21161 0.37321 1.13242 0.85925 0.95362 0.91186 1.08321 1.00850 1.31317 0.32843 0.21698 0.45948 1.13242 0.85924 0.95435 0.91067 0.96165 1.10904 1.33337 0.17271 0.35230 0.47335 1.15923 0.83093 0.82624 0.75134 0.97756 0.97494 1.12448 0.10931 0.10191 0.41883 1.17434 0.81408 0.72286 0.57673 0.84896 0.87400 0.88981 -0.02124 0.04232 0.09113 1.17432 0.81419 0.72283 0.64761 0.84827 0.88778 0.91271 0.08245 0.15006 0.24415 1.17432 0.81420 0.72418 0.63550 0.87782 0.90567 0.86836 0.13438 0.20482 0.13004 1.17433 0.81425 0.72444 0.61755 0.88972 0.86610 0.88784 0.14948 0.13447 0.16765 1.17433 0.81425 0.72402 0.62510 0.85165 0.89720 0.89571 0.09519 0.17868 0.18081 1.17424 0.81405 0.72257 0.68442 0.85929 0.90765 0.92323 0.09142 0.13731 0.23193 1.17433 0.81393 0.75199 0.35413 0.93757 0.79454 0.84518 -0.03276 -0.02131 0.22137 1.17430 0.81379 0.74338 0.43750 0.90401 0.90050 0.81117 -0.04068 -0.07772 0.22385 1.17427 0.81420 0.72333 0.64092 0.90429 0.83701 0.92817 0.13817 0.08403 0.22624 1.17427 0.81422 0.72166 0.65193 0.88188 0.86293 0.92592 0.13931 0.12418 0.22035 1.17434 0.81421 0.72402 0.64715 0.82811 0.88228 0.92703 0.06852 0.14652 0.23896 1.17458 0.81398 0.79174 0.29409 0.88746 0.85617 0.71965 0.09282 0.04582 0.16712 1.17428 0.81380 0.74330 0.49495 0.91510 0.89650 0.81780 -0.11973 -0.13226 0.21814 1.17431 0.81390 0.75186 0.36225 0.79223 0.94124 0.85432 -0.04895 -0.08699 0.21836 1.17426 0.81408 0.73986 0.56841 0.92098 0.91528 0.81300 0.16400 0.19017 0.25099 1.17427 0.81404 0.74245 0.57740 0.91468 0.93784 0.79906 0.07108 0.17513 0.23156 1.17437 0.81392 0.76907 0.32768 0.74805 0.95876 0.85622 0.01170 -0.06492 0.21462 1.17436 0.81390 0.76663 0.35127 0.93634 0.76493 0.86157 -0.09714 0.01201 0.21202 1.17461 0.81399 0.77615 0.61923 0.76127 0.73068 1.00234 0.06055 0.06697 0.20250 0.51399 0.24837 0.51492 0.29637 0.51566 0.26373 0.51384 0.22936 0.51441 0.30583 0.51597 0.28024 0.51638 0.26469 0.51594 0.26365 0.51576 0.28038 0.50775 0.25104 0.51069 0.25320 0.51176 0.25995 0.51497 0.25727 0.51298 0.25896 0.51194 0.25653 0.51486 0.25525 0.51507 0.26460 0.51077 0.22833 0.50186 0.17445 0.51495 0.24554 0.51430 0.25769 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 O O O N 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 -0.241931 -0.266908 -0.259095 -0.274775 -0.012992 -0.484377 -0.469293 -0.425820 -0.436936 -0.546110 0.161021 0.109893 -0.470640 -0.516641 -0.451148 0.156567 0.178122 0.227469 -0.551036 -0.437528 0.190534 0.204105 -0.208292 0.237636 0.188710 0.220612 0.256803 0.179763 0.203788 0.218929 0.220411 0.203857 0.241209 0.236111 0.228292 0.227758 0.228062 0.231529 0.229887 0.220328 0.260908 0.323687 0.239516 0.228013 0.00000 4.41582742e-01 -1.40800226e+00 5.92092003e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1224 -3.5788 0.1505 3.7537 -124.6038 -129.3920 -135.5482 -7.5193 -2.3392 1.1240 5.2442 0.4560 -5.7002 -7.5193 -2.3392 1.1240 -77.9029 -35.9154 6.6850 -46.1015 46.3060 16.5183 -10.0411 0.1974 -2.4696 -4.3928 -9501.6286 -3142.1668 -323.6023 -350.7371 -87.7749 -30.5290 -14.1689 8.0500 -16.6835 -1947.6874 -1651.2637 -575.4001 33.5646 7.6400 -20.7276 0 -1015.7111346 9.956E-9 8.446E-6 3.8989263,0.3390393,-4.2379656,-5.5903896,-1.7391264,0.8356866 C01 [X(C19H21N1O3)] 0.4415827 -1.4080023 0.0592092 @ -0.000004629 0.000021106 0.000002155 -0.000017483 -0.000009234 0.000018372 -0.000015952 0.000012916 0.000025938 -0.000000389 -0.000008069 -0.000032912 -0.000013140 -0.000001935 0.000004810 0.000008413 -0.000003069 0.000003501 0.000004801 0.000006081 0.000004385 0.000000478 -0.000001094 0.000010496 -0.000005443 0.000002219 0.000002801 0.000009676 -0.000000768 0.000002404 -0.000004082 0.000004202 0.000022804 0.000002669 -0.000009579 0.000022638 0.000005231 0.000000448 -0.000012880 -0.000000663 0.000006479 -0.000017122 0.000001045 -0.000000324 -0.000006456 0.000006803 -0.000014933 0.000007635 0.000000447 0.000003564 -0.000025562 -0.000005865 0.000000520 0.000012272 0.000008785 0.000002029 -0.000007072 -0.000002776 -0.000006594 0.000000377 -0.000001450 -0.000009723 -0.000013809 0.000018437 -0.000004365 -0.000008286 0.000008051 0.000011323 -0.000019489 0.000000705 -0.000000689 0.000004983 -0.000000975 0.000001596 0.000002448 -0.000002919 -0.000000901 0.000003510 -0.000000299 0.000001353 0.000006318 0.000001537 0.000001784 0.000004859 -0.000000453 0.000001172 0.000005341 -0.000000639 -0.000000480 0.000006437 -0.000000398 0.000001029 0.000010643 0.000001826 0.000003790 0.000008923 -0.000005467 -0.000003707 0.000001487 0.000000906 0.000003358 0.000000365 0.000001602 0.000005234 -0.000006311 -0.000003335 -0.000005016 -0.000004367 0.000001747 -0.000002167 -0.000005804 -0.000000800 0.000002665 -0.000005841 0.000000100 -0.000002741 -0.000008105 0.000001727 0.000002002 -0.000008140 -0.000000146 -0.000001086 -0.000005805 -0.000000256 -0.000000288 0.000002031 0.000001338 -0.000002361 -0.000006722 0.000001233 -0.000005747 -0.000003253 290.2081999999998 AuxInfo=1/0/N:8,9,15,6,7,14,13,10,19,20,23,5,12,17,11,18,21,22,16,4,1,2,3/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44O1OONCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4;s11;s11;s12;s13s14;s1s4s10;s12;s4s17;s17;s18;s2s19;s3s20s21;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s19;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000206510 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:8,9,15,6,7,14,13,10,19,20,23,5,12,17,11,18,21,22,16,4,1,2,3/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44O1OONCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4;s11;s11;s12;s13s14;s1s4s10;s12;s4s17;s17;s18;s2s19;s3s20s21;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s19;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16678.inp" -scrdir="/scratch/" chk=000206510-Freq.chk nprocshared=4 mem=3GB #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 000206510 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000056 0.000017 0.037775 0.008147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.299234e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.9335346688 272 636 272 83 83 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,9,15,6,7,14,13,10,19,20,23,5,12,17,11,18,21,22,16,4,1,2,3/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44O1OONCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4;s11;s11;s12;s13s14;s1s4s10;s12;s4s17;s17;s18;s2s19;s3s20s21;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s19;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.534947 0.000000 5.108082 2.393994 0.000000 2.329446 5.600942 5.065567 0.000000 2.839529 9.145413 7.923464 3.857147 0.000000 4.364890 10.558372 9.435613 5.090463 1.551276 0.000000 3.247102 9.414932 8.071581 4.481616 1.551028 2.419861 0.000000 5.143734 11.560745 10.221417 6.285753 2.461514 1.557684 2.494394 0.000000 4.560852 10.891452 9.419278 5.971739 2.452589 2.494680 1.555725 1.570394 0.000000 2.451282 8.047837 7.145931 2.516932 1.538743 2.576070 2.604438 3.853363 3.861605 0.000000 3.686300 6.022400 6.011034 1.430217 4.543081 5.472554 5.255468 6.820880 6.708333 3.022782 0.000000 4.609313 5.115369 5.609932 2.301115 5.875294 6.850513 6.506251 8.184945 7.999538 4.373364 1.379382 0.000000 4.671097 7.435664 7.520868 2.734336 4.625011 5.146496 5.408920 6.574541 6.713940 3.158282 1.512283 2.415731 0.000000 5.993110 6.064101 6.934416 3.664420 6.847387 7.592699 7.505700 8.990809 8.945788 5.319615 2.392886 1.509785 2.535705 0.000000 5.990316 7.425606 7.987920 3.807997 6.181592 6.644696 6.974862 8.100139 8.282838 4.698885 2.382566 2.396606 1.573554 1.572725 0.000000 1.262279 6.618751 5.617078 1.419933 2.560711 3.940967 3.236582 5.014758 4.667445 1.530142 2.570441 3.682922 3.421714 4.948365 4.789421 0.000000 4.270799 3.751916 4.183248 2.333976 6.189728 7.392501 6.701676 8.609333 8.229496 4.818451 2.299119 1.448139 3.684717 2.773753 3.841287 3.702871 0.000000 2.877093 4.173292 3.732458 1.439886 5.088063 6.428111 5.557403 7.532794 7.061285 3.885103 2.302320 2.315795 3.807226 3.822325 4.486728 2.531022 1.442853 0.000000 5.346404 2.521764 3.654405 3.685776 7.517106 8.773836 7.954162 9.949998 9.486675 6.198063 3.701557 2.630595 5.014516 3.559966 4.905560 4.981945 1.424128 2.493905 0.000000 2.874350 3.663091 2.516315 2.581496 5.568820 7.039362 5.876860 7.957215 7.307707 4.658801 3.693342 3.678580 5.180815 5.165231 5.902706 3.140577 2.511438 1.418483 2.941075 0.000000 5.287277 1.421964 2.327194 4.187347 7.801142 9.184166 8.134721 10.232594 9.630320 6.653707 4.620624 3.800578 6.059040 4.903952 6.163902 5.254707 2.385819 2.769672 1.393315 2.479701 0.000000 4.255445 2.328276 1.422295 3.761227 6.963741 8.428497 7.228662 9.349514 8.661625 6.012195 4.611365 4.193315 6.120540 5.545050 6.566764 4.510644 2.778210 2.367352 2.466995 1.396358 1.418508 0.000000 6.439317 1.485121 1.483675 6.035294 9.215473 10.696654 9.423395 11.568847 10.813848 8.307366 6.746417 6.066962 8.233428 7.202134 8.439920 6.799720 4.627891 4.612057 3.664859 3.664785 2.302317 2.302506 0.000000 2.600184 9.070113 7.656146 4.105318 1.107950 2.185678 2.169348 2.819304 2.791290 2.163926 4.996600 6.262161 5.290496 7.359779 6.797069 2.720847 6.392328 5.170668 7.645083 5.432317 7.776962 6.816219 8.988549 0.000000 4.860105 10.706946 9.787251 5.141312 2.184363 1.109416 2.804848 2.202063 3.035789 2.710251 5.263726 6.629310 4.677533 7.188312 6.125536 4.199434 7.346631 6.544748 8.756823 7.327179 9.308000 8.686963 10.985013 3.088292 0.000000 4.770252 10.854217 9.770789 5.409042 2.226450 1.105908 3.409586 2.230421 3.418544 2.984925 5.719772 7.078887 5.341939 7.773273 6.743888 4.324413 7.661488 6.741484 9.040088 7.377270 9.476929 8.749881 10.992058 2.487808 1.784557 0.000000 2.751667 8.774144 7.272415 4.329114 2.218493 3.406336 1.102638 3.428559 2.231175 3.012421 5.325969 6.456247 5.764623 7.601222 7.292267 3.100338 6.415648 5.169855 7.556085 5.253716 7.568767 6.558069 8.666533 2.460031 3.862786 4.295660 0.000000 3.755759 9.443059 8.312484 4.469575 2.182846 2.790817 1.109925 3.006694 2.201725 2.747220 5.020109 6.239072 5.009342 7.096448 6.536063 3.465850 6.571277 5.587833 7.839192 6.076735 8.147912 7.382024 9.595150 3.076436 2.726058 3.857269 1.787668 0.000000 6.121959 12.434062 11.179019 7.069732 3.373767 2.214974 3.258926 1.104785 2.233544 4.611524 7.455531 8.821942 7.022992 9.496526 8.500563 5.881768 9.361405 8.367388 10.727004 8.878735 11.088745 10.266160 12.508464 3.879831 2.395846 2.806997 4.251178 3.473086 0.000000 5.503131 12.013935 10.553471 6.857491 3.022311 2.202034 3.253621 1.105378 2.212264 4.467101 7.480939 8.838883 7.311166 9.703940 8.821486 5.526909 9.190454 8.050270 10.505689 8.368469 10.710851 9.756269 11.923368 2.986180 3.059370 2.414745 4.011353 3.966923 1.775214 0.000000 4.637301 11.007983 9.340777 6.391275 2.980443 3.223190 2.196096 2.210873 1.105458 4.446114 7.295948 8.549948 7.469941 9.611815 9.042960 5.017700 8.622221 7.350656 9.811859 7.397515 9.808485 8.723667 10.781028 2.909311 3.970470 3.958737 2.422035 3.067636 2.971127 2.336768 0.000000 5.386699 11.496706 10.061672 6.668181 3.382670 3.288374 2.216567 2.234386 1.104726 4.648111 7.329358 8.590055 7.255754 9.465848 8.800267 5.451158 8.852809 7.739090 10.093113 8.000716 10.255631 9.319176 11.448471 3.857586 3.547979 4.269510 2.793992 2.413803 2.401083 2.948337 1.775424 0.000000 3.103335 8.305546 7.547971 2.822785 2.181344 2.758588 3.541415 4.231981 4.588949 1.109880 3.037702 4.365689 2.964669 5.175120 4.381958 2.148912 4.960244 4.185739 6.346981 5.065265 6.901848 6.364766 8.621934 2.570139 2.881205 2.749952 4.026100 3.729696 4.948804 4.705465 5.148074 5.436963 0.000000 3.219865 8.256990 7.569643 2.735889 2.177059 2.865353 2.798611 4.107338 4.081687 1.107127 2.845349 4.187939 2.636828 4.926859 4.206444 2.172543 4.846766 4.133347 6.247926 5.079848 6.853971 6.366080 8.663373 3.080897 2.562718 3.440117 3.323225 2.483140 4.652604 4.918230 4.860668 4.650533 1.772839 0.000000 4.885305 7.932244 7.947656 3.174498 4.527769 4.967113 5.046126 6.272670 6.322223 3.219078 2.179885 3.069343 1.109799 3.121407 2.229293 3.663039 4.253724 4.289649 5.563806 5.603099 6.569049 6.579792 8.720533 5.365711 4.337664 5.352244 5.462331 4.446237 6.606269 7.130585 7.172180 6.714779 3.309334 2.364830 0.000000 4.719568 8.168568 8.083294 3.141551 4.215882 4.507709 5.236399 6.016116 6.390296 2.853374 2.216200 3.270987 1.104326 3.426339 2.225342 3.478197 4.445456 4.370652 5.803377 5.666967 6.772744 6.711194 8.867220 4.842948 4.066887 4.526093 5.735275 4.961963 6.451917 6.672031 7.144005 7.011623 2.331623 2.505387 1.779789 0.000000 6.725666 6.023370 7.161559 4.420602 7.709379 8.442755 8.465852 9.884077 9.897769 6.170751 3.241534 2.201616 3.427524 1.105715 2.230287 5.738525 3.172546 4.381869 3.630997 5.632292 5.002513 5.823331 7.238437 8.136390 8.080074 8.522289 8.542701 8.119796 10.415113 10.539242 10.526913 10.468541 5.902263 5.882172 4.137369 4.149870 0.000000 6.525941 6.194484 7.206606 4.241485 7.371980 8.126133 7.837199 9.448179 9.293666 5.889826 3.054659 2.172304 3.127223 1.108712 2.231728 5.512549 3.210117 4.309367 3.798050 5.585483 5.134982 5.865434 7.412343 7.970799 7.639622 8.423818 7.901810 7.302619 9.893562 10.240973 10.000558 9.703634 5.901840 5.347593 3.364315 4.139602 1.778675 0.000000 6.361906 7.784905 8.365635 4.267858 6.497073 6.862495 7.482411 8.382482 8.722167 5.037980 2.935905 2.951998 2.193650 2.196157 1.104950 5.183853 4.303577 4.933413 5.308727 6.311566 6.548077 6.958778 8.773066 7.009096 6.409784 6.782184 7.841874 7.159167 8.802865 9.005120 9.444304 9.326221 4.487225 4.718728 3.056787 2.370075 2.378883 3.059992 0.000000 6.836116 8.253564 8.904708 4.710535 6.752656 7.057786 7.439827 8.467018 8.684845 5.349064 3.298485 3.311920 2.232037 2.238431 1.103709 5.609560 4.747225 5.426427 5.739246 6.841569 7.033872 7.489268 9.329883 7.482342 6.388503 7.204877 7.838205 6.868025 8.737502 9.259116 9.530532 9.094930 5.085306 4.679584 2.426524 2.814251 2.832537 2.438301 1.782512 0.000000 6.371794 2.840004 4.504485 4.543008 8.397869 9.579334 8.857958 10.809761 10.398824 7.011694 4.270090 2.991690 5.391654 3.461581 4.961895 5.905058 2.209441 3.496292 1.092276 4.033262 2.179010 3.462861 4.211366 8.586743 9.477983 9.822427 8.516843 8.665456 11.538938 11.399675 10.781193 10.976307 7.090955 6.964116 5.945431 6.232316 3.287777 3.562848 5.332212 5.688956 0.000000 2.267829 4.516239 2.845863 2.916864 5.098677 6.620918 5.320084 7.384990 6.653112 4.465396 4.246167 4.514912 5.647129 6.022781 6.576949 2.955754 3.505108 2.202235 4.029459 1.088405 3.476023 2.189966 4.218178 4.819349 7.043404 6.983719 4.590698 5.678165 8.357618 7.716225 6.614363 7.375207 4.967882 5.032008 5.997352 5.997655 6.557588 6.465404 6.970698 7.507533 5.121618 0.000000 7.165746 2.116931 2.115759 6.862614 9.947742 11.455555 10.015454 12.248084 11.387584 9.099437 7.587906 6.898154 9.064728 7.995366 9.278167 7.585673 5.466573 5.450111 4.460623 4.459242 3.137159 3.137715 1.100283 9.739972 11.735679 11.818671 9.194990 10.156383 13.175013 12.623751 11.326971 11.955623 9.498386 9.408884 9.466454 9.751388 8.064794 8.088930 9.683341 10.115066 4.916545 4.922059 0.000000 6.845938 2.122120 2.121667 6.496186 9.623939 11.078062 9.965026 11.984804 11.318201 8.722901 7.199862 6.525348 8.679058 7.640142 8.839909 7.230243 5.121922 5.107021 4.171363 4.170748 2.904852 2.904823 1.107654 9.303479 11.424768 11.273919 9.234928 10.218723 12.959679 12.259740 11.239730 12.026175 8.925976 9.172839 9.273227 9.224340 7.559332 7.968979 9.044128 9.784499 4.659124 4.665555 1.842165 0.000000 C19H21NO3 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 0 290.2081999999998 AuxInfo=1/0/N:8,9,15,6,7,14,13,10,19,20,23,5,12,17,11,18,21,22,16,4,1,2,3/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44O1OONCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4;s11;s11;s12;s13s14;s1s4s10;s12;s4s17;s17;s18;s2s19;s3s20s21;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s19;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4183853 0.1362317 0.1053306 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= 16290 NPrTT= 83167 LenC2= 13653 LenP2D= 42730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.28154948723 -1015.19469506573 0.086854421499 -1015.56176401540 -0.367068949669 -1015.59770221146 -0.035938196060 -1015.70228679407 -0.104584582610 -1015.70930118498 -0.007014390910 -1015.71056384930 -0.001262664324 -1015.71070510949 -0.000141260191 -1015.71072540858 -0.000020299094 -1015.71111558858 -0.000390179991 -1015.71112082627 -0.000005237695 -1015.71111749586 0.000003330411 -1015.71112243540 -0.000004939540 -1015.71112255393 -0.000000118526 -1015.71112255874 -0.000000004818 -1015.71112255907 -0.000000000327 -1015.71112255911 -0.000000000034 -1015.71112255912 -0.000000000011 -1015.71112256 18 1.010767203978e+03 -6.090496518881e+03 2.202084657675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.35D+02 1.43D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.58D+02 2.76D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.17D+00 8.18D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.17D-03 2.66D-03. 81 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.01D-07 3.69D-05. 11 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.47D-11 4.81D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.58D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.150 22.640 244.036 -6.312 3.879 128.970 530.458 31.113 475.743 -21.633 20.542 220.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6412.400S 2017-11-14T20:32:08.000+01:00 -18.80476 -18.80407 -18.75149 -14.06460 -10.01670 -10.01219 -9.96458 -9.96392 -9.94529 -9.93731 -9.91978 -9.91576 -9.91289 -9.91243 -9.90919 -9.90916 -9.90843 -9.90354 -9.89827 -9.88846 -9.88613 -9.88359 -9.88080 -1.02229 -0.96715 -0.93812 -0.89693 -0.78268 -0.77254 -0.75756 -0.71761 -0.69524 -0.68007 -0.65910 -0.65000 -0.63147 -0.61863 -0.60217 -0.57383 -0.55759 -0.54400 -0.51836 -0.50363 -0.50048 -0.49070 -0.47855 -0.45916 -0.45720 -0.44028 -0.43698 -0.42095 -0.41386 -0.41195 -0.40912 -0.40098 -0.39175 -0.38328 -0.37808 -0.37105 -0.36842 -0.35864 -0.35308 -0.34450 -0.33901 -0.32865 -0.32321 -0.32019 -0.31921 -0.31479 -0.30191 -0.30046 -0.29676 -0.29298 -0.28961 -0.28518 -0.27619 -0.27324 -0.26660 -0.25484 -0.23319 -0.21579 -0.18995 -0.17104 -0.06725 -0.04073 0.00145 0.02921 0.03418 0.05780 0.06263 0.06805 0.07472 0.08127 0.09438 0.10064 0.10446 0.10580 0.10712 0.11177 0.11938 0.12169 0.13143 0.13288 0.13766 0.14133 0.14772 0.15124 0.15339 0.15458 0.16839 0.17021 0.17834 0.18176 0.18523 0.18662 0.18913 0.20257 0.20541 0.20821 0.21224 0.21990 0.22228 0.22638 0.23424 0.24063 0.24606 0.24907 0.25336 0.25489 0.26378 0.26560 0.27024 0.27519 0.28155 0.28661 0.28922 0.29089 0.29454 0.30114 0.30581 0.30724 0.31515 0.31777 0.32497 0.32826 0.33050 0.34010 0.34616 0.35050 0.35562 0.36362 0.36981 0.37659 0.38296 0.38800 0.39058 0.39718 0.39924 0.40456 0.41140 0.41476 0.42434 0.42565 0.44004 0.44794 0.45482 0.45918 0.46443 0.47612 0.48253 0.49004 0.49539 0.50126 0.50977 0.51600 0.52023 0.53151 0.53860 0.54601 0.55520 0.57220 0.58405 0.60429 0.61849 0.62132 0.63105 0.63509 0.65479 0.68295 0.69457 0.70606 0.72302 0.73702 0.75226 0.76214 0.80329 0.81247 0.81553 0.81932 0.83388 0.84774 0.85076 0.85988 0.87594 0.91523 0.92852 0.94185 0.94542 0.95300 0.95595 0.97486 0.99180 1.00153 1.00651 1.01250 1.01619 1.02745 1.04709 1.05822 1.06724 1.07730 1.08842 1.09736 1.10898 1.11104 1.11992 1.13607 1.15376 1.16624 1.17986 1.18441 1.19591 1.20298 1.20430 1.22041 1.25536 1.27025 1.27906 1.31663 1.33361 1.36093 1.39622 1.45756 1.50708 1.51279 1.55244 1.71440 1.76449 1.77498 22.30353 22.42792 22.46428 22.49456 22.52415 22.56152 22.57927 22.59981 22.60313 22.61619 22.62211 22.66336 22.67462 22.68086 22.69796 22.70867 22.72674 22.76934 22.83015 31.52219 41.53813 41.55467 41.56029 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 O O O N 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 -0.241944 -0.266903 -0.259094 -0.274794 -0.012945 -0.484336 -0.469304 -0.425850 -0.436917 -0.546141 0.161045 0.109870 -0.470642 -0.516636 -0.451121 0.156601 0.178142 0.227405 -0.551014 -0.437494 0.190489 0.204126 -0.208282 0.237623 0.188691 0.220603 0.256804 0.179756 0.203791 0.218933 0.220404 0.203852 0.241206 0.236112 0.228292 0.227761 0.228060 0.231526 0.229879 0.220325 0.260907 0.323692 0.239517 0.228004 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 O N C C C C C C C C C C C C C C C C C C C -0.241944 -0.266903 -0.259094 -0.274794 0.224679 -0.075043 -0.032743 -0.003126 -0.012662 -0.068823 0.161045 0.109870 -0.014590 -0.057049 -0.000917 0.156601 0.178142 0.227405 -0.290107 -0.113802 0.190489 0.204126 0.259239 0.00000 4.53156658e-01 1.40315872e+00 -8.24742903e-02 3.11150469e+02 2.26396483e+01 2.44036255e+02 -6.31237122e+00 3.87927497e+00 1.28969562e+02 -0.0005 -0.0003 0.0005 1.7522 3.9637 6.5652 24.8608 34.8879 44.9053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7467 34.6892 44.7734 62.0839 68.0913 84.6067 99.7323 111.4023 133.7513 143.9851 146.0796 162.5868 214.4428 221.2124 229.6668 242.1088 314.3708 336.6016 348.0865 372.3342 376.9908 420.8479 424.5918 428.1966 538.8219 545.9966 560.1343 617.4941 622.3738 625.4637 653.5386 669.5832 676.5509 685.8273 722.2216 745.1532 763.4349 771.0997 780.7255 807.3373 823.6430 842.7663 854.9634 860.3444 880.2666 884.1525 894.7251 900.7739 902.6490 907.3336 948.7141 962.1346 973.1962 975.3724 983.5395 1011.5471 1020.8876 1042.1210 1058.3102 1074.1185 1079.6450 1089.3049 1112.0806 1128.5016 1133.5977 1135.2069 1152.9012 1176.3981 1186.9581 1192.7069 1195.4420 1208.1321 1214.9313 1229.7099 1241.2040 1250.5315 1262.9192 1274.1862 1282.0503 1288.0745 1294.1860 1300.2290 1305.4158 1311.3732 1331.0506 1354.3335 1361.4003 1365.1137 1385.7886 1401.7440 1429.6981 1459.0750 1463.4229 1464.8579 1471.0100 1473.8798 1474.8693 1481.2118 1482.6860 1492.1199 1501.8840 1581.6221 1597.8323 1617.7813 1625.7094 2959.7579 2966.3172 2967.5043 2971.4828 2974.1048 2987.6628 2995.1841 2999.6579 3010.7192 3011.6896 3030.9795 3031.8310 3038.4925 3040.0966 3050.8898 3070.1143 3081.5605 3082.9793 3110.8143 3179.0884 3225.1943 5.3832 1.7532 3.1431 2.9400 3.5605 3.9849 5.1233 2.7228 3.0098 2.4419 2.5572 4.1512 3.0327 4.2589 4.9491 4.6674 3.7269 6.9569 7.7840 6.1970 5.1587 4.2242 4.2594 2.0743 4.1973 3.2189 3.7547 3.0377 3.3017 4.1377 5.6844 7.1168 6.7259 3.4441 3.1125 4.3686 1.7018 3.9641 5.7198 1.5781 2.1231 6.0288 2.6764 1.5941 3.4281 2.3400 2.9041 1.4920 1.6790 1.9062 3.6398 1.5231 1.6617 4.8722 1.5726 3.3666 3.1217 1.7019 2.9678 1.6490 3.4190 2.3490 2.5096 1.5840 1.1646 1.1856 1.5968 1.4855 1.3117 1.3055 1.3348 1.4672 1.3059 2.0517 1.3456 1.5504 1.5204 1.4991 1.4501 1.7945 1.2516 1.3323 1.4425 1.4667 1.9157 2.5420 1.3576 2.2245 4.2229 6.6571 1.0972 1.9926 1.4820 1.0801 1.0914 1.0858 1.0829 1.1505 1.2862 1.1007 6.0112 8.0502 9.6757 8.7934 8.6658 1.0667 1.0625 1.0666 1.0650 1.0634 1.0631 1.0614 1.0804 1.0678 1.0656 1.0964 1.0951 1.0979 1.0907 1.1027 1.1001 1.1047 1.1010 1.1075 1.0936 1.0940 0.0019 0.0012 0.0037 0.0067 0.0097 0.0168 0.0300 0.0199 0.0317 0.0298 0.0322 0.0647 0.0822 0.1228 0.1538 0.1612 0.2170 0.4644 0.5557 0.5062 0.4320 0.4408 0.4524 0.2241 0.7180 0.5654 0.6941 0.6824 0.7535 0.9537 1.4305 1.8800 1.8138 0.9544 0.9565 1.4292 0.5844 1.3887 2.0541 0.6060 0.8486 2.5229 1.1526 0.6952 1.5651 1.0778 1.3698 0.7133 0.8060 0.9246 1.9302 0.8307 0.9273 2.7310 0.8963 2.0296 1.9169 1.0890 1.9584 1.1209 2.3481 1.6422 1.8287 1.1886 0.8818 0.9002 1.2505 1.2113 1.0888 1.0942 1.1239 1.2618 1.1357 1.8279 1.2214 1.4285 1.4288 1.4340 1.4043 1.7542 1.2351 1.3270 1.4483 1.4861 1.9997 2.7472 1.4825 2.4425 4.7781 7.7067 1.3214 2.4994 1.8700 1.3656 1.3914 1.3897 1.3879 1.4872 1.6659 1.4439 7.9888 11.8648 14.5544 13.5595 13.4941 5.5058 5.5080 5.5339 5.5404 5.5420 5.5911 5.6100 5.7276 5.7030 5.6945 5.9347 5.9307 5.9721 5.9393 6.0475 6.1094 6.1805 6.1655 6.3144 6.5122 6.7044 0.6225 0.0067 0.2336 0.1556 3.9954 2.5462 1.5346 11.1868 0.1095 0.4855 1.9692 0.0625 2.9977 9.2355 2.8834 0.3206 1.9994 4.3464 1.7436 1.7492 1.0824 4.5219 6.4789 2.7367 13.8223 6.1000 6.0615 3.7773 0.7898 0.5109 1.2476 1.8327 2.3407 14.9343 2.1962 0.2741 6.8801 10.9824 24.8233 1.8230 4.3417 31.2989 5.4869 24.4039 3.0597 9.6488 0.8602 23.2463 13.6984 1.7646 7.1868 10.2513 4.2863 151.2023 8.0737 23.0526 58.7919 1.0900 0.8314 6.8039 90.4512 2.2411 34.4984 19.7106 3.1035 8.8102 9.7315 5.3818 29.9491 2.3548 24.7070 53.5007 3.4267 118.0811 0.5622 15.8108 41.4113 48.8321 17.9710 67.2982 14.7629 6.9999 4.4458 4.3806 26.4686 106.3682 7.7630 125.3671 268.5825 34.6655 24.3395 78.9887 65.4583 0.8330 1.6873 7.8445 11.5125 4.4919 4.4411 3.3930 52.5966 70.7541 98.7875 20.3396 20.2443 67.2623 8.1978 18.1462 58.0445 44.9286 157.9814 31.6490 23.2936 30.6620 63.6945 7.7980 29.9832 35.3242 52.9085 9.8993 38.6491 39.3619 76.6081 33.9368 2.2715 9.9532 8 8 8 7 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 0.00 -0.04 0.30 -0.04 0.03 -0.16 -0.03 0.01 0.02 -0.01 -0.02 0.12 0.00 -0.01 0.01 -0.03 0.00 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