Gaussian 09 GINC-KIMIK2020 CBGUSER 000215161 EM64L-G09RevD.01 24-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 310.2408999999998 0 1 AuxInfo=1/0/N:14,15,24,25,20,22,21,23,16,18,17,19,5,6,11,9,8,10,12,13,7,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;;s3s10;s5;s6;s10;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s3;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28854.inp" -scrdir="/scratch/" chk=000215161.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 000215161 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 16 16 14 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 4 8 7 50 9 11 39 5 6 26 12 27 28 13 29 30 8 9 31 32 33 34 35 11 14 15 36 37 38 16 18 17 19 40 41 42 43 44 45 20 46 21 47 22 48 23 49 24 51 25 52 24 53 25 54 55 56 1.4592 1.4352 1.4415 0.9766 1.4963 1.4917 1.0353 1.5356 1.5367 1.1152 1.5011 1.1101 1.1244 1.5036 1.1132 1.1115 1.5415 1.5403 1.114 1.1063 1.1045 1.1128 1.1107 1.5508 1.5326 1.5311 1.1203 1.1092 1.1158 1.404 1.4028 1.404 1.4035 1.0949 1.0951 1.1049 1.094 1.0955 1.1002 1.3967 1.0913 1.3957 1.0931 1.3978 1.0885 1.398 1.0875 1.3991 1.089 1.3994 1.0887 1.3981 1.0886 1.3977 1.0886 1.0876 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 9 9 11 1 1 1 5 5 6 4 4 4 12 12 27 4 4 4 13 13 29 2 2 2 8 8 9 1 1 1 7 7 32 3 3 3 7 7 34 11 11 11 14 14 15 3 3 3 10 10 37 5 5 16 6 6 17 10 10 10 40 40 41 10 10 10 43 43 44 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 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 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 24 24 24 25 25 25 8 50 11 39 39 5 6 26 6 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 9 31 9 31 31 7 32 33 32 33 33 7 34 35 34 35 35 14 15 36 15 36 36 10 37 38 37 38 38 16 18 18 17 19 19 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 22 48 48 23 49 49 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 116.0974 110.5518 112.7641 108.6937 108.813 102.3854 111.1281 107.8523 114.5895 111.1158 109.4245 111.2025 110.7326 108.9032 111.401 110.5412 103.7975 115.4951 109.0693 107.8112 108.2792 110.3552 105.3523 102.5628 109.5053 108.5072 113.4387 111.3611 111.0332 110.3396 102.6905 111.4974 112.0601 111.0324 108.9509 109.3126 107.3548 114.1218 109.7806 110.0328 106.1094 111.0331 112.083 106.7973 110.572 107.9678 108.1873 115.9317 110.853 105.3255 109.4793 108.959 105.7161 120.1591 120.1493 119.6911 120.6473 119.8649 119.4751 111.7471 111.3069 111.672 107.6416 107.255 106.9647 111.7224 111.1294 111.6158 107.4997 107.8425 106.791 119.9866 120.1911 119.8223 120.1954 119.2894 120.509 120.0336 120.0212 119.9451 120.0841 120.2729 119.6428 120.2685 119.7697 119.9618 120.2346 119.8395 119.9259 120.2225 119.8148 119.9627 120.2857 119.7622 119.9521 119.7973 120.0806 120.1221 119.7245 120.1171 120.1584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 50 50 50 11 11 11 39 39 39 9 9 9 39 39 39 1 1 1 6 6 6 26 26 26 1 1 1 5 5 5 26 26 26 4 4 27 27 28 28 4 4 29 29 30 30 2 2 2 9 9 9 31 31 31 2 2 2 8 8 8 31 31 31 14 14 14 15 15 15 36 36 36 11 11 11 15 15 15 36 36 36 11 11 11 14 14 14 36 36 36 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 12 12 46 46 13 13 47 47 12 12 48 48 13 13 49 49 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 1 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 8 8 8 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 6 26 7 32 33 8 9 31 7 34 35 7 34 35 10 37 38 10 37 38 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 16 18 16 18 16 18 17 19 17 19 17 19 1 32 33 1 32 33 1 32 33 3 34 35 3 34 35 3 34 35 3 37 38 3 37 38 3 37 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 46 20 46 22 48 22 48 21 47 21 47 23 49 23 49 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 -164.0407 73.1673 -46.7683 78.7306 -161.6616 -45.1442 177.3254 -61.926 59.4128 161.7704 -79.2027 38.085 41.0278 160.0547 -82.6576 -98.4506 27.1421 141.0291 22.2238 147.8165 -98.2964 143.6858 -91.8895 21.6362 -95.8939 28.5308 142.0565 28.7713 153.1961 -93.2783 68.1054 -54.0695 -167.9787 -47.3439 -169.5189 76.5719 -172.8976 64.9274 -48.9818 -79.3418 100.4054 156.6118 -23.641 41.7521 -138.5007 -49.5747 131.7266 73.0213 -105.6774 -172.1478 9.1536 -174.1991 72.0336 -50.0561 67.8016 -45.9658 -168.0554 -58.3274 -172.0948 65.8156 164.7845 47.273 -69.1499 -81.3197 161.1688 44.7459 44.9829 -72.5286 171.0485 -68.497 165.2144 50.0443 55.7165 -70.5721 174.2578 174.0314 47.7428 -67.4273 -55.2376 -175.6223 64.9055 179.695 59.3103 -60.1619 61.5183 -58.8664 -178.3386 54.2369 174.3019 -66.6028 178.7068 -61.2282 57.8671 -63.2507 56.8143 175.9097 179.9433 -0.0511 0.195 -179.7994 -179.9831 0.1558 -0.2347 179.9041 -178.552 2.3499 0.1517 -178.9464 178.4694 -1.4051 -0.2446 179.8809 -0.0576 179.903 179.9368 -0.1026 0.0615 -179.9604 179.1484 -0.8735 0.1374 -179.8137 179.9986 0.0476 0.1252 -179.8676 -179.9995 0.0076 -0.0407 179.9026 179.9987 -0.0579 -0.1821 179.8438 179.8398 -0.1343 0.0009 -179.9425 179.9518 0.0085 0.0886 -179.9373 -179.9185 0.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 336 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 19829 LenP2D= 60549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.68D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00211 0.00269 0.00289 0.00319 0.00338 0.00385 0.00437 0.00450 0.00580 0.00874 0.01001 0.01097 0.01286 0.01515 0.01608 0.02022 0.02048 0.02060 0.02087 0.02094 0.02101 0.02103 0.02108 0.02109 0.02112 0.02114 0.02116 0.02119 0.02121 0.02123 0.02143 0.02209 0.03433 0.04015 0.04096 0.04251 0.04330 0.04674 0.04863 0.04924 0.04973 0.05073 0.05261 0.05306 0.05339 0.05425 0.05446 0.05498 0.05561 0.05571 0.05662 0.05707 0.05981 0.07417 0.07880 0.09044 0.09183 0.09879 0.10322 0.11858 0.12620 0.12882 0.13086 0.13164 0.13608 0.14073 0.14874 0.15276 0.15814 0.15839 0.15924 0.15972 0.15995 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16022 0.16030 0.16068 0.16167 0.16219 0.16650 0.17454 0.18134 0.19888 0.20246 0.21404 0.21633 0.21970 0.21997 0.22024 0.22076 0.22757 0.22993 0.23452 0.24075 0.24549 0.25187 0.26664 0.27169 0.27701 0.28467 0.28755 0.29192 0.29247 0.29906 0.30767 0.31302 0.31546 0.31968 0.32034 0.32098 0.32192 0.32268 0.32318 0.32457 0.32572 0.32621 0.32677 0.32840 0.33059 0.33148 0.33222 0.33537 0.33664 0.34143 0.34257 0.34265 0.34388 0.34566 0.34639 0.34772 0.34934 0.34968 0.34973 0.35014 0.35049 0.35105 0.35126 0.35318 0.36542 0.38598 0.39950 0.41585 0.41622 0.41647 0.41749 0.42048 0.42284 0.45219 0.45361 0.45486 0.45831 0.45886 0.45916 0.46150 0.49084 0.52050 RFO step: Lambda=-9.18926214D-09. 1 2 0.00094369 0.00000044 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.81476 2.78301 2.78963 1.87146 2.77500 2.78201 1.94029 2.92386 2.93388 2.10095 2.87907 2.08726 2.09124 2.88200 2.09739 2.09139 2.91613 2.92313 2.10088 2.08712 2.09401 2.10173 2.11207 2.95515 2.92453 2.92275 2.10268 2.09569 2.09915 2.68439 2.68042 2.68592 2.68221 2.09128 2.08955 2.09299 2.09113 2.09065 2.08888 2.66901 2.07460 2.66988 2.06806 2.67191 2.07201 2.67192 2.07403 2.67377 2.07144 2.67318 2.07183 2.67169 2.07135 2.67152 2.07151 2.07086 2.07110 1.98702 1.90296 2.09084 1.96527 2.02008 1.85835 1.93471 1.88825 2.00850 1.89439 1.87646 1.96465 1.89956 1.86067 1.93415 1.92056 1.88099 2.03764 1.86997 1.87387 1.91304 1.90730 1.85306 1.80186 1.93851 1.93725 1.97961 1.91916 1.88735 1.95654 1.85460 1.94316 1.91118 1.90321 1.89360 1.93140 1.88343 2.01837 1.89353 1.87430 1.85844 1.93974 1.97469 1.84302 1.93611 1.88147 1.88318 2.05764 1.87920 1.88711 1.90110 1.87000 1.85965 2.09747 2.11941 2.06628 2.12424 2.09409 2.06443 1.94397 1.93834 1.93704 1.88338 1.88447 1.87392 1.94569 1.93429 1.93710 1.88306 1.88540 1.87569 2.11135 2.08298 2.08874 2.10696 2.07248 2.10367 2.10890 2.08173 2.09255 2.11378 2.08098 2.08841 2.09610 2.09317 2.09389 2.10226 2.08873 2.09218 2.09862 2.09043 2.09413 2.09575 2.09141 2.09602 2.08511 2.09852 2.09953 2.08316 2.10055 2.09947 -2.55610 1.53062 -0.52279 1.50237 -2.69357 -0.63498 -3.06770 -0.94036 1.16002 -2.91219 -0.84289 1.23530 0.90473 2.97403 -1.23097 -1.52137 0.63632 2.63927 0.92478 3.08246 -1.19777 2.99364 -1.13826 0.88626 -1.13852 1.01277 3.03729 0.96443 3.11571 -1.14295 1.19316 -0.95848 -2.94282 -0.91668 -3.06833 1.23053 -3.02943 1.10211 -0.88222 -1.27818 1.85563 2.87315 -0.27623 0.79449 -2.35489 -0.93056 2.24312 1.19874 -1.91077 -3.06041 0.11327 -3.01355 1.21584 -0.85366 1.17018 -0.88362 -2.95312 -0.94545 -2.99924 1.21444 3.02328 0.96012 -1.04213 -1.23979 2.98023 0.97798 0.89360 -1.16956 3.11137 -1.05535 3.08117 1.07594 1.13635 -1.01031 -3.01553 -3.09093 1.04560 -0.95963 -0.96763 -3.06738 1.13262 3.10250 1.00275 -1.08044 1.04424 -1.05551 -3.13870 0.90989 3.00764 -1.19274 3.10355 -1.08188 1.00091 -1.12242 0.97534 3.05814 3.12782 -0.03077 -0.00622 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-0.00063 -0.00065 -0.00015 -0.00019 -0.00020 -0.00009 -0.00014 -0.00015 -0.00010 -0.00015 -0.00015 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00006 -0.00005 0.00008 0.00001 0.00013 0.00005 0.00008 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00013 -0.00012 -0.00001 -0.00001 -0.00005 -0.00006 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 2.81468 2.78301 2.78965 1.87146 2.77502 2.78205 1.94030 2.92385 2.93393 2.10095 2.87907 2.08726 2.09124 2.88197 2.09738 2.09139 2.91613 2.92313 2.10086 2.08712 2.09400 2.10175 2.11205 2.95515 2.92450 2.92276 2.10268 2.09569 2.09915 2.68439 2.68041 2.68592 2.68220 2.09129 2.08955 2.09299 2.09114 2.09065 2.08888 2.66901 2.07460 2.66987 2.06806 2.67191 2.07201 2.67192 2.07403 2.67377 2.07144 2.67319 2.07183 2.67168 2.07135 2.67152 2.07151 2.07086 2.07110 1.98699 1.90293 2.09084 1.96527 2.02012 1.85835 1.93471 1.88827 2.00850 1.89443 1.87640 1.96466 1.89958 1.86067 1.93415 1.92057 1.88097 2.03755 1.86995 1.87386 1.91307 1.90737 1.85310 1.80183 1.93850 1.93724 1.97958 1.91922 1.88738 1.95654 1.85460 1.94313 1.91116 1.90325 1.89361 1.93147 1.88342 2.01836 1.89352 1.87429 1.85841 1.93975 1.97472 1.84298 1.93614 1.88146 1.88316 2.05771 1.87916 1.88709 1.90108 1.87002 1.85963 2.09749 2.11940 2.06627 2.12416 2.09417 2.06443 1.94394 1.93838 1.93709 1.88336 1.88446 1.87388 1.94573 1.93425 1.93709 1.88302 1.88543 1.87570 2.11134 2.08299 2.08873 2.10697 2.07250 2.10365 2.10891 2.08173 2.09254 2.11378 2.08100 2.08840 2.09610 2.09317 2.09389 2.10225 2.08874 2.09219 2.09861 2.09043 2.09413 2.09576 2.09140 2.09603 2.08511 2.09852 2.09954 2.08316 2.10055 2.09948 -2.55654 1.53018 -0.52317 1.50248 -2.69350 -0.63490 -3.06731 -0.94002 1.16037 -2.91189 -0.84257 1.23556 0.90495 2.97427 -1.23078 -1.52123 0.63645 2.63935 0.92498 3.08266 -1.19762 2.99356 -1.13832 0.88618 -1.13859 1.01271 3.03721 0.96431 3.11562 -1.14307 1.19300 -0.95861 -2.94297 -0.91685 -3.06846 1.23037 -3.02961 1.10197 -0.88239 -1.27769 1.85614 2.87361 -0.27575 0.79498 -2.35438 -0.93160 2.24202 1.19764 -1.91192 -3.06142 0.11221 -3.01380 1.21561 -0.85392 1.16998 -0.88380 -2.95333 -0.94570 -2.99948 1.21418 3.02325 0.96007 -1.04214 -1.23989 2.98012 0.97791 0.89358 -1.16960 3.11137 -1.05591 3.08062 1.07542 1.13587 -1.01079 -3.01599 -3.09145 1.04508 -0.96012 -0.96822 -3.06796 1.13203 3.10184 1.00210 -1.08110 1.04359 -1.05614 -3.13934 0.90974 3.00745 -1.19295 3.10346 -1.08202 1.00077 -1.12252 0.97519 3.05798 3.12783 -0.03077 -0.00622 3.11836 -3.12998 0.01489 0.00397 -3.13434 -3.11179 0.04211 -0.00170 -3.13099 3.10678 -0.03039 -0.00387 -3.14104 0.00259 3.13625 -3.12193 0.01172 0.00573 -3.14019 3.13480 -0.01112 0.00191 -3.13534 3.14020 0.00295 0.00544 -3.13541 -3.14060 0.00174 0.00339 3.13733 -3.13026 0.00368 -0.00416 3.13531 -3.14141 -0.00195 -0.00562 -3.13955 3.13163 -0.00231 -0.00137 -3.14083 3.13948 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.005692 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.388652e-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 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 4 8 7 50 9 11 39 5 6 26 12 27 28 13 29 30 8 9 31 32 33 34 35 11 14 15 36 37 38 16 18 17 19 40 41 42 43 44 45 20 46 21 47 22 48 23 49 24 51 25 52 24 53 25 54 55 56 1.4895 1.4727 1.4762 0.9903 1.4685 1.4722 1.0268 1.5472 1.5525 1.1118 1.5235 1.1045 1.1066 1.5251 1.1099 1.1067 1.5431 1.5469 1.1117 1.1045 1.1081 1.1122 1.1177 1.5638 1.5476 1.5467 1.1127 1.109 1.1108 1.4205 1.4184 1.4213 1.4194 1.1067 1.1057 1.1076 1.1066 1.1063 1.1054 1.4124 1.0978 1.4128 1.0944 1.4139 1.0965 1.4139 1.0975 1.4149 1.0962 1.4146 1.0964 1.4138 1.0961 1.4137 1.0962 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 9 9 11 1 1 1 5 5 6 4 4 4 12 12 27 4 4 4 13 13 29 2 2 2 8 8 9 1 1 1 7 7 32 3 3 3 7 7 34 11 11 11 14 14 15 3 3 3 10 10 37 5 5 16 6 6 17 10 10 10 40 40 41 10 10 10 43 43 44 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 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 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 24 24 24 25 25 25 8 50 11 39 39 5 6 26 6 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 9 31 9 31 31 7 32 33 32 33 33 7 34 35 34 35 35 14 15 36 15 36 36 10 37 38 37 38 38 16 18 18 17 19 19 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 22 48 48 23 49 49 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 113.8479 109.0318 119.7964 112.6017 115.7421 106.4757 110.8508 108.1889 115.0788 108.5405 107.513 112.566 108.837 106.6086 110.8189 110.0402 107.773 116.7481 107.1412 107.3649 109.6091 109.2805 106.1727 103.2388 111.0682 110.9964 113.4233 109.96 108.1374 112.1014 106.2608 111.3351 109.5027 109.0457 108.4951 110.6612 107.9125 115.6441 108.4911 107.3892 106.4807 111.139 113.1415 105.5972 110.9307 107.8004 107.8982 117.8944 107.6701 108.1235 108.925 107.1434 106.5499 120.1762 121.4333 118.389 121.7098 119.9822 118.2832 111.3812 111.0585 110.9843 107.9097 107.9721 107.3674 111.48 110.8265 110.9874 107.8912 108.0254 107.4691 120.9712 119.3459 119.6757 120.7201 118.7446 120.5317 120.8311 119.2744 119.8943 121.111 119.2315 119.657 120.0974 119.9299 119.9711 120.4506 119.6757 119.8733 120.2419 119.7729 119.9848 120.0778 119.8289 120.0934 119.4681 120.2361 120.2944 119.3562 120.3529 120.2908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 50 50 50 11 11 11 39 39 39 9 9 9 39 39 39 1 1 1 6 6 6 26 26 26 1 1 1 5 5 5 26 26 26 4 4 27 27 28 28 4 4 29 29 30 30 2 2 2 9 9 9 31 31 31 2 2 2 8 8 8 31 31 31 14 14 14 15 15 15 36 36 36 11 11 11 15 15 15 36 36 36 11 11 11 14 14 14 36 36 36 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 12 12 46 46 13 13 47 47 12 12 48 48 13 13 49 49 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 1 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 8 8 8 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 6 26 7 32 33 8 9 31 7 34 35 7 34 35 10 37 38 10 37 38 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 16 18 16 18 16 18 17 19 17 19 17 19 1 32 33 1 32 33 1 32 33 3 34 35 3 34 35 3 34 35 3 37 38 3 37 38 3 37 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 46 20 46 22 48 22 48 21 47 21 47 23 49 23 49 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 -146.4539 87.6982 -29.9534 86.0797 -154.3303 -36.3816 -175.7663 -53.8785 66.4642 -166.8562 -48.2938 70.7773 51.8372 170.3996 -70.5293 -87.1678 36.4583 151.2189 52.9861 176.6122 -68.6272 171.5229 -65.2177 50.779 -65.2322 58.0272 174.0239 55.2577 178.5171 -65.4862 68.363 -54.9171 -168.6109 -52.5221 -175.8022 70.504 -173.5736 63.1463 -50.5475 -73.2342 106.3197 164.6194 -15.8267 45.5206 -134.9254 -53.3172 128.5211 68.6829 -109.4788 -175.3486 6.4897 -172.6635 69.6627 -48.9111 67.0463 -50.6275 -169.2012 -54.1701 -171.8439 69.5823 173.2214 55.0111 -59.7097 -71.035 170.7547 56.034 51.1994 -67.0109 178.2684 -60.4674 176.538 61.6471 65.1083 -57.8863 -172.7772 -177.097 59.9084 -54.9826 -55.441 -175.7478 64.8945 177.76 57.4532 -61.9045 59.8304 -60.4764 -179.8341 52.1328 172.3253 -68.3393 177.8202 -61.9873 57.3482 -64.3097 55.8828 175.2183 179.211 -1.7632 -0.3564 178.6694 -179.3348 0.8506 0.2269 -179.5877 -178.2895 2.4081 -0.0976 -179.4001 178.0023 -1.7456 -0.2218 -179.9697 0.1493 179.6939 -178.8733 0.6713 0.3286 -179.9201 179.6186 -0.6301 0.1097 -179.6413 179.9232 0.1722 0.3124 -179.6471 -179.9408 0.0997 0.193 179.7551 -179.3515 0.2106 -0.2377 179.6413 -179.9885 -0.1095 -0.3212 -179.8831 179.4293 -0.1325 -0.0793 -179.9584 179.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,24,25,20,22,21,23,16,18,17,19,5,6,11,9,8,10,12,13,7,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;;s3s10;s5;s6;s10;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s3;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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-0.43805 0.41460 -0.25745 -0.22646 0.68313 0.11534 0.08486 0.38132 -0.21516 -0.19215 0.38423 0.14163 0.22583 0.16077 -0.06271 -0.07371 -0.46781 -0.17843 -0.23879 0.26528 -0.18155 -0.01412 -0.08631 -0.24326 0.17464 0.42910 -0.24671 0.35672 0.10345 -0.03298 -0.00456 0.01783 0.01811 -0.01216 0.00021 0.00044 -0.00568 0.00798 0.00207 0.00564 0.00591 0.00418 -0.00204 0.00002 0.00390 0.00112 -0.00115 -0.00026 -0.00117 -0.00102 0.00244 0.00082 -0.01273 -0.00158 -0.00057 0.00029 0.00060 -0.00009 0.00000 -0.00004 -0.00004 -0.00003 -0.00017 -0.00001 -0.00001 -0.00080 0.00027 0.00112 0.00238 0.00014 0.00286 0.00019 -0.00004 0.00002 0.00071 0.00003 -0.00010 0.00019 0.00029 -0.00033 -0.00005 -0.00009 0.00159 -0.00068 0.00027 -0.00757 0.00360 -0.00046 0.00045 0.00182 0.00070 0.00007 -0.00019 -0.00505 -0.00803 -0.00140 -0.00219 0.00335 -0.00499 0.00036 -0.00296 -0.00648 0.00051 0.01019 -0.00442 -0.01310 -0.01910 -0.05092 0.05693 -0.00214 0.01583 -0.03489 0.01531 -0.00430 0.03390 -0.00167 0.02021 0.00334 -0.00455 0.05193 -0.00540 -0.01436 0.03613 0.05533 -0.07309 0.07264 -0.03862 0.04940 0.04340 0.03553 0.01343 -0.05024 0.02814 -0.00482 -0.11426 0.03302 0.02393 0.01018 0.02827 -0.02787 0.00362 -0.02306 -0.01931 -0.01161 0.00126 0.00471 0.02109 -0.01250 -0.01560 -0.00187 0.00461 -0.00393 -0.00783 -0.00601 -0.05361 0.02871 0.07466 0.21728 -0.02109 0.24495 -0.20528 -0.02785 -0.06727 -0.23433 0.33664 -0.39037 0.09377 0.25593 0.33001 0.21017 -0.36222 -0.10449 0.09252 0.14359 0.16955 -0.19899 -0.14838 0.09918 0.09795 -0.09027 -0.33689 -0.40495 -0.14737 0.19102 0.02592 0.01533 0.05648 0.15621 0.05288 0.08885 -0.20638 -0.08672 0.09124 -0.03644 0.24226 -0.55001 -0.00606 0.38901 0.08465 0.55209 0.85404 -0.17282 -0.10826 -0.38766 -0.04978 -0.12685 0.21653 -0.04961 -0.16991 0.09598 0.27466 -0.09062 -0.10760 0.01554 -0.21834 0.16290 0.08398 -0.14876 -0.14359 -0.29656 0.12435 -0.21480 -0.56086 0.25508 0.72667 -0.31635 -0.71659 -1.88778 1.24381 0.36729 -1.66812 0.13855 0.05576 -0.43546 0.13525 -0.36952 -0.47189 -0.12778 -0.32506 -0.00658 0.40166 -0.29267 -0.10343 0.17761 0.02927 -0.13203 -0.17814 0.03578 0.38095 0.22230 -0.15744 0.26586 -0.21240 0.08498 -0.01773 -0.02326 -0.59102 0.23581 0.51558 0.04476 0.26983 -0.11704 0.39046 -0.66311 1.28246 1.16214 -0.53923 -0.17445 0.31812 2.88312 0.53414 -0.52177 0.12042 0.34983 -0.79136 -0.05339 0.91373 1.10189 -0.12424 -0.14243 -0.02475 -0.24071 -0.11738 -0.06102 0.20502 0.16019 0.01854 0.01434 -0.10822 -0.00251 -0.34577 -0.04467 0.31016 0.42595 -0.24552 -0.52739 -0.57232 0.14216 0.55822 -0.09677 0.18675 0.44227 0.55150 -0.15732 -0.19233 -0.66302 0.20023 0.04606 0.52145 0.43507 0.36553 -0.31246 0.99842 -1.06437 0.51588 0.46846 -2.02777 -0.36288 -0.36818 -1.43025 0.56965 0.57915 -1.15870 -0.44308 -0.84627 -0.72095 0.24364 0.20542 1.87855 0.75006 0.98993 -0.85883 0.54366 0.10151 0.42616 0.87541 -0.96714 -1.37943 0.72954 -0.84996 -0.18689 0.26656 0.05610 0.07539 -0.09097 0.05032 -0.00004 -0.00208 0.05611 -0.08634 -0.02484 -0.05645 -0.05339 -0.03724 0.01535 0.00003 -0.01171 -0.00215 -0.01544 0.00259 0.03609 0.02054 -0.06660 0.00046 0.03921 -0.00571 0.00175 0.00148 0.00839 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.4082 0.4124 0.1899 0.6106 -149.2048 -139.7071 -154.4707 -3.5453 7.4798 4.6057 -1.4106 8.0871 -6.6765 -3.5453 7.4798 4.6057 41.2827 1.4849 37.6740 10.6895 -4.5808 -20.4987 14.7088 27.4310 7.2165 -0.3925 -4214.2590 -6019.1172 -2267.1338 -55.1548 310.5155 -150.0210 -21.4013 463.7138 -150.6321 -1788.4925 -1200.6790 -1327.0415 -17.1316 167.3527 19.6700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,24,25,20,22,21,23,16,18,17,19,5,6,11,9,8,10,12,13,7,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;;s3s10;s5;s6;s10;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s3;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2277510 0.1277828 0.1070126 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= 298 300 300 300 300 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 19235 LenP2D= 57973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 298 298 299 299 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.18790885548 -1060.34419233832 -0.156283482839 -1060.64379130380 -0.299598965481 -1060.65085337719 -0.007062073397 -1060.65685431102 -0.006000933825 -1060.65712982292 -0.000275511905 -1060.65715763914 -0.000027816218 -1060.65716506899 -0.000007429845 -1060.65707518384 0.000089885147 -1060.65708834513 -0.000013161286 -1060.65708768354 0.000000661584 -1060.65708850219 -0.000000818651 -1060.65708850854 -0.000000006347 -1060.65708850904 -0.000000000500 -1060.65708850913 -0.000000000086 -1060.65708850906 0.000000000070 -1060.65708851 16 1.056119121799e+03 -7.019957942599e+03 2.627311034671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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. 1.60603859e-01 1.62248885e-01 7.47162987e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 6 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 1 1 1 -0.006990598 0.002377165 -0.012072441 -0.013412541 -0.004997721 0.019101451 -0.013784676 0.000076412 0.001869299 -0.000569527 0.002800135 -0.001935265 -0.002652009 0.000486038 -0.011513519 0.008465613 -0.002977872 0.011511117 -0.006250439 0.002398560 0.003097518 -0.004517941 0.004306274 0.000924071 0.014619678 -0.002038244 -0.006297668 -0.000215726 0.008005277 -0.002275468 0.016880979 0.007995369 -0.006138263 -0.008559334 -0.002735191 -0.005254093 0.007442442 0.002652468 0.005112573 0.001664604 -0.001964907 -0.001527815 -0.004007977 -0.003491013 0.001635020 -0.001739666 0.006098607 0.002088921 -0.006402230 0.008753932 0.001772434 -0.000524329 -0.003830808 -0.000406860 0.002232778 -0.001534915 0.000216952 0.005610514 0.009047241 0.001872228 -0.008061424 0.002654680 -0.003855842 0.005522032 -0.009692430 -0.001781023 0.002621339 -0.010841932 -0.002181651 0.010092178 -0.000241454 -0.001016168 -0.006495214 -0.005450233 -0.005665598 0.000680197 -0.003987413 -0.003486064 0.002429071 0.000694474 0.004162184 0.007106472 -0.012472050 0.012228152 0.003045282 0.001594075 -0.000679014 -0.002249119 0.000809376 -0.001037270 -0.001027114 0.001012681 -0.007544985 0.001311613 0.004309977 0.008553963 0.000444116 0.001547365 0.004387371 0.000135138 -0.002181869 0.001544911 -0.001749288 -0.002864791 0.000133361 0.002446548 -0.003484656 0.003237980 0.000119919 -0.003200375 0.003692816 -0.005672109 0.001878929 -0.003274247 -0.000482023 0.002130682 0.002757265 0.005978683 0.003486810 -0.002809989 -0.004552882 -0.002685821 -0.004732791 -0.002326214 0.004478756 -0.003193800 -0.004265944 0.005752421 0.004055619 -0.003968606 -0.001436395 -0.005764243 0.001995438 -0.002350065 0.001286268 -0.002407456 0.003530698 0.000981650 0.000194492 -0.000508829 -0.000228749 -0.003839739 -0.004087167 -0.001188358 0.005703218 -0.001513998 0.002732124 0.005629175 0.008788850 0.004681550 0.002769736 0.004076107 0.000421075 -0.004431290 0.001873923 -0.001797557 0.002782883 -0.004330007 -0.001226956 0.001053911 -0.005053591 -0.001240524 0.005689905 -0.000110875 -0.000707222 -0.003512543 -0.003552660 -0.003224433 0.019101451 0.005250619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.68273534490 -1060.68275188161 -0.000016536706 -1060.68275171353 0.000000168076 -1060.68275196953 -0.000000255999 -1060.68275197194 -0.000000002410 -1060.68275197355 -0.000000001613 -1060.68275197367 -0.000000000112 -1060.68275197362 0.000000000047 -1060.68275197 8 1.055060395182e+03 -6.841314400554e+03 2.538756179492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767292 -18.764362 -13.966768 -9.955778 -9.951166 -9.943614 -9.919898 -9.913429 -9.910631 -9.908736 -9.905042 -9.904123 -9.903779 -9.902379 -9.900731 -9.900024 -9.899755 -9.899335 -9.899214 -9.897800 -9.895197 -9.894739 -9.892148 -9.876692 -9.876173 -0.937382 -0.927001 -0.810384 -0.776821 -0.770162 -0.727911 -0.712125 -0.691830 -0.681742 -0.671203 -0.665870 -0.653044 -0.620963 -0.613368 -0.606914 -0.577895 -0.554579 -0.542655 -0.537952 -0.529817 -0.521483 -0.500358 -0.494820 -0.470921 -0.455609 -0.450227 -0.445122 -0.425406 -0.420301 -0.411874 -0.406515 -0.402039 -0.401111 -0.398087 -0.394111 -0.384871 -0.374143 -0.370119 -0.367109 -0.363202 -0.361489 -0.356830 -0.355253 -0.346323 -0.338961 -0.334336 -0.327954 -0.322850 -0.315851 -0.313940 -0.310801 -0.303684 -0.297991 -0.294197 -0.290485 -0.289721 -0.288746 -0.285249 -0.279078 -0.275591 -0.262705 -0.224708 -0.224391 -0.219558 -0.218527 -0.216154 -0.202674 -0.155891 -0.038083 -0.036006 -0.031648 -0.029475 0.020288 0.060940 0.070555 0.078945 0.089822 0.091857 0.094518 0.099411 0.103511 0.107474 0.111439 0.114049 0.117953 0.121196 0.128177 0.129398 0.132366 0.134385 0.136151 0.139356 0.140795 0.143551 0.147194 0.147867 0.153471 0.157486 0.160235 0.164949 0.169738 0.172466 0.175529 0.178614 0.183218 0.186624 0.191059 0.191806 0.198189 0.199795 0.204727 0.211436 0.217070 0.218281 0.226270 0.227979 0.231723 0.239649 0.245420 0.250471 0.253493 0.257782 0.261110 0.267110 0.277223 0.280711 0.283384 0.291196 0.294076 0.298762 0.300953 0.307315 0.308238 0.316452 0.321545 0.324012 0.331256 0.337191 0.340233 0.343704 0.351729 0.352077 0.355554 0.360848 0.362323 0.369204 0.369998 0.370997 0.373277 0.378391 0.380777 0.383795 0.385578 0.394580 0.400425 0.401179 0.408033 0.415309 0.417745 0.421050 0.424158 0.428969 0.433384 0.435043 0.437271 0.442316 0.451978 0.461107 0.469228 0.474387 0.480810 0.487179 0.488802 0.492334 0.493913 0.505199 0.516799 0.530504 0.546462 0.558294 0.561634 0.570645 0.592941 0.597329 0.598572 0.616774 0.625371 0.629258 0.637770 0.646444 0.655520 0.668984 0.672948 0.679901 0.715414 0.717883 0.722024 0.745181 0.754846 0.764315 0.783048 0.797377 0.814718 0.831198 0.848756 0.856434 0.866835 0.898824 0.906580 0.909158 0.913786 0.922656 0.932309 0.940944 0.952156 0.960061 0.965492 0.980530 0.981005 0.992741 1.006771 1.010739 1.025788 1.036003 1.046866 1.052304 1.055594 1.064198 1.081909 1.087063 1.099417 1.108709 1.110940 1.125669 1.133023 1.138224 1.148009 1.153609 1.165016 1.171243 1.187360 1.200633 1.212257 1.222907 1.239442 1.251256 1.260247 1.275695 1.284749 1.317105 1.330205 1.346171 1.376596 1.396559 1.405870 1.427733 1.488818 1.505232 1.520864 1.547309 1.701942 1.759083 22.312404 22.341997 22.463668 22.496948 22.520230 22.546299 22.556136 22.567623 22.579641 22.607283 22.631570 22.636933 22.644986 22.647508 22.658426 22.676749 22.685440 22.688241 22.704123 22.709138 22.780376 22.792840 31.530323 41.512594 41.543371 29.118128 29.118557 22.048770 15.959992 15.959312 15.957762 15.958413 15.955693 15.959503 15.955870 15.955895 15.955776 15.956341 15.954772 15.955868 15.954615 15.956100 15.955733 15.955971 15.954827 15.955096 15.960009 15.954361 15.957260 15.957339 2.423207 2.550579 1.755749 1.472364 1.484659 1.489039 1.422841 1.545444 1.673512 1.603242 1.606315 1.663912 1.513809 1.508068 1.353808 1.517502 1.516371 1.448081 1.430589 1.482000 1.472951 1.356061 1.379710 1.279896 1.157269 1.093278 1.116571 1.402402 1.141352 1.275623 1.112757 1.251555 1.294055 1.266356 1.379002 1.212126 1.193040 1.209781 1.236748 1.217205 1.244218 1.202410 1.281902 1.388478 1.182018 1.134117 1.305602 1.178254 1.182090 1.085509 1.186597 1.184261 1.443478 1.397562 1.557074 1.519432 1.257176 1.511713 1.249745 1.449994 1.943046 1.182466 2.144642 1.190979 1.448958 1.335529 1.823515 1.678643 1.355889 1.416356 1.395097 1.403295 1.767881 1.565076 1.191615 1.395863 1.244921 1.250386 1.128716 1.421579 1.335655 1.260758 1.390427 1.279518 1.424799 1.283158 1.184102 1.200721 1.328370 1.232115 1.105600 1.385622 1.222520 1.207207 1.225820 1.203682 1.291280 1.237429 1.144754 1.429217 1.360438 1.430264 1.222732 1.304724 1.239718 1.333995 1.334193 1.575550 1.343466 1.416044 1.333231 1.412602 1.503394 1.182614 1.102654 1.037520 1.516702 1.331224 1.361269 1.230127 1.498942 1.562878 1.392754 1.283580 1.482242 1.369698 1.312573 1.334070 1.341104 1.392195 1.411685 1.500820 1.449426 1.484833 1.550501 1.611462 1.546989 1.557828 1.685197 1.466585 1.437954 1.555469 1.894120 1.748378 1.843320 2.004274 1.909175 1.826824 1.735893 1.656856 1.972084 1.733771 1.844029 1.850694 1.731110 1.769111 1.662345 1.807126 2.006740 2.217541 2.029654 1.901394 2.067903 2.368498 2.109103 1.898836 2.083908 2.102150 1.989844 1.967908 2.280883 1.904541 1.990927 1.995103 2.118917 1.942699 1.777392 2.014292 1.929633 2.014025 2.144946 1.982792 1.966826 2.151187 2.231216 2.390990 2.526407 3.102559 2.402813 1.999737 1.844020 2.141896 2.080298 2.140978 2.381495 2.605574 2.595334 2.310411 2.465897 2.366306 2.574380 2.388628 2.372588 2.531393 2.490134 2.805555 2.921018 2.936141 2.918191 2.903840 2.882789 2.962551 2.928951 2.923966 2.944458 3.036107 3.027483 2.993351 2.937734 2.898114 2.979785 2.893181 2.987159 2.927209 2.962505 2.813124 2.823831 3.015342 2.666302 2.807465 2.715281 2.690930 2.660873 2.727969 2.662888 2.738898 2.735808 2.707166 2.757491 2.735256 2.843185 2.729263 2.688240 2.739598 2.779331 2.798697 2.707467 2.798853 2.719477 2.866103 2.731600 2.761004 2.796762 2.839316 3.014242 3.076143 3.041717 3.083242 3.013181 3.465640 4.804702 5.136753 57.409668 57.407389 57.410788 57.414407 57.414695 57.409731 57.405847 57.406328 57.400215 57.400536 57.397611 57.397428 57.383800 57.392556 57.396257 57.374667 57.395332 57.394836 57.389566 57.387408 57.381908 57.382077 80.071628 105.848262 105.844127 1.055060395182D+03 PT26078.300S 2017-11-24T10:49:01.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85941 0.93525 0.92317 1.13834 1.21252 1.08946 0.31388 0.40503 0.30839 1.13229 0.85952 0.94015 0.91361 1.22840 1.19602 1.03684 0.44815 0.39759 0.29752 1.15943 0.83084 0.83835 0.78370 1.16335 0.95246 0.90503 0.43835 0.11853 0.11648 1.17448 0.81392 0.74739 0.55733 0.78140 0.83968 0.91664 0.05224 0.06188 0.04372 1.17420 0.81390 0.71449 0.77758 0.88728 0.94650 0.86379 0.08347 0.26393 0.11004 1.17421 0.81408 0.71931 0.69313 0.91021 0.88248 0.90368 0.21588 0.11557 0.17905 1.17443 0.81403 0.74588 0.55175 0.92557 0.89521 0.73045 0.16877 0.05599 0.03487 1.17439 0.81401 0.74969 0.60315 0.91704 0.90448 0.77806 0.15878 0.13944 0.09443 1.17437 0.81416 0.73523 0.63721 0.90284 0.89419 0.82471 0.17620 0.15247 0.08277 1.17435 0.81418 0.72741 0.52794 0.85827 0.88130 0.86950 0.03085 0.10798 0.07320 1.17436 0.81421 0.73135 0.63575 0.91076 0.85664 0.85192 0.20712 0.13758 0.10328 1.17437 0.81391 0.75618 0.37172 0.90845 0.92018 0.76918 -0.17400 -0.24221 0.19447 1.17437 0.81395 0.75736 0.37135 0.88370 0.90900 0.80685 -0.14266 -0.15825 0.09436 1.17422 0.81423 0.72580 0.68941 0.91313 0.90100 0.90521 0.20398 0.16871 0.19379 1.17421 0.81428 0.72378 0.69410 0.88722 0.92008 0.91769 0.16605 0.21369 0.21228 1.17435 0.81398 0.75094 0.55613 0.92842 0.93256 0.77205 0.06822 0.18067 0.24560 1.17434 0.81396 0.75258 0.54785 0.88192 0.94388 0.80935 0.07364 0.19535 0.16435 1.17436 0.81399 0.75224 0.54114 0.92948 0.92712 0.77406 0.09451 0.19155 0.24403 1.17436 0.81402 0.75238 0.53606 0.90218 0.91026 0.81877 0.23111 0.11564 0.21435 1.17439 0.81410 0.75573 0.51201 0.92919 0.92999 0.76175 0.03194 0.09965 0.23236 1.17438 0.81409 0.75486 0.51979 0.90226 0.91030 0.81000 0.17771 -0.00646 0.19203 1.17439 0.81411 0.75561 0.50968 0.92681 0.93043 0.76420 0.01653 0.10004 0.24115 1.17439 0.81412 0.75554 0.51074 0.88650 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0.25784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C 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 H H H -0.314762 -0.457419 -0.334117 -0.015836 -0.630493 -0.568258 -0.067822 -0.327174 -0.371731 -0.024332 -0.420723 0.498243 0.484123 -0.697148 -0.692033 -0.404260 -0.386672 -0.413440 -0.438247 -0.232998 -0.229992 -0.236516 -0.236897 -0.246769 -0.246918 0.217322 0.241999 0.227362 0.218199 0.232759 0.201870 0.227708 0.218680 0.187201 0.190666 0.181464 0.197204 0.207998 0.316664 0.212804 0.214346 0.208202 0.204943 0.212075 0.211734 0.233137 0.274165 0.250383 0.233435 0.338710 0.223611 0.222547 0.226760 0.224886 0.227395 0.225960 0.00000 3.44746741e-01 4.82509108e-01 -5.52388420e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8763 1.2264 -0.0140 1.5074 -147.2830 -138.2067 -155.3605 -3.6571 8.0475 7.2026 -0.3329 8.7433 -8.4104 -3.6571 8.0475 7.2026 14.9612 72.7467 6.8899 12.0252 -2.0200 1.7854 -3.0629 26.8900 1.5747 8.5606 -4838.5861 -7464.2639 -2295.6968 907.1011 56.6902 869.4300 83.8249 40.8852 -243.0545 -2159.6637 -1274.1000 -1531.5448 -16.0470 30.5696 371.6008 0 -1060.682752 4.726E-9 4.783E-6 -0.2475108,6.5004658,-6.252955,-2.7189765,5.9830834,5.3549688 C01 [X(C22H31N1O2)] 0.3447467 0.4825091 -0.0055239 @ 0.000006654 -0.000001321 0.000002478 0.000000403 -0.000005848 0.000015657 0.000005238 -0.000010373 0.000003884 -0.000000525 0.000010353 -0.000009937 0.000001372 0.000001138 -0.000004292 -0.000008415 -0.000012059 0.000007785 0.000015046 -0.000002246 -0.000006073 0.000001557 -0.000001682 0.000000774 -0.000001458 -0.000002621 0.000011546 -0.000005509 -0.000000953 0.000005192 -0.000001800 0.000005142 -0.000013939 -0.000001200 0.000001319 -0.000005093 0.000011668 -0.000000042 0.000001927 0.000000661 0.000013844 0.000007773 0.000000904 0.000001271 0.000013260 -0.000000164 -0.000003390 -0.000004100 -0.000004781 -0.000003348 0.000008720 -0.000001969 0.000002482 -0.000001807 0.000000611 0.000005680 -0.000007687 -0.000000175 -0.000000153 -0.000005609 -0.000003735 0.000005808 0.000001462 -0.000000343 -0.000000512 -0.000008090 -0.000004010 0.000000050 -0.000005356 0.000000495 -0.000002439 -0.000009520 0.000001174 -0.000001899 -0.000002240 -0.000000523 -0.000003936 0.000000647 -0.000001230 0.000001908 -0.000000451 -0.000003939 -0.000003824 -0.000001966 0.000001616 0.000005478 -0.000004186 0.000002216 -0.000000605 -0.000000662 0.000001528 -0.000000171 0.000002563 -0.000000341 -0.000001884 0.000003281 0.000004366 -0.000003552 -0.000000733 0.000002003 0.000000629 0.000004027 0.000005236 -0.000000877 0.000005113 0.000001541 0.000001292 0.000009495 0.000000278 -0.000001137 0.000004593 -0.000001351 0.000002409 0.000002224 0.000000134 -0.000001561 0.000001956 -0.000002820 0.000003202 -0.000000312 -0.000006039 -0.000003153 0.000007221 -0.000003373 -0.000000837 -0.000000024 -0.000003256 0.000002240 0.000006850 -0.000002156 0.000003254 0.000002937 0.000001279 0.000001437 0.000004312 0.000001379 0.000000323 -0.000003350 0.000000156 0.000001636 -0.000001381 -0.000002402 0.000000877 -0.000007506 -0.000000904 -0.000001866 -0.000004296 0.000005902 0.000000038 -0.000000724 0.000001188 -0.000000510 -0.000007734 -0.000002625 0.000001361 0.000001989 -0.000002789 -0.000000962 -0.000007611 -0.000001654 0.000000302 -0.000003759 -0.000000701 -0.000001221 -0.000008959 -0.000004418 0.000001507 -0.000000271 310.2408999999998 AuxInfo=1/0/N:14,15,24,25,20,22,21,23,16,18,17,19,5,6,11,9,8,10,12,13,7,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;;s3s10;s5;s6;s10;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s3;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000215161 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:14,15,24,25,20,22,21,23,16,18,17,19,5,6,11,9,8,10,12,13,7,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;;s3s10;s5;s6;s10;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s3;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26802.inp" -scrdir="/scratch/" chk=000215161-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 000215161 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 16 16 14 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000067 0.071693 0.023141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.829144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2186.8151238425 312 724 312 93 93 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 56 56 56 1.00e+00 60 F C22H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,24,25,20,22,21,23,16,18,17,19,5,6,11,9,8,10,12,13,7,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;;s3s10;s5;s6;s10;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s3;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2277510 0.1277828 0.1070126 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= 22578 NPrTT= 113193 LenC2= 19235 LenP2D= 57973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 299 299 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.22707902242 -1060.39680801512 -0.169728992706 -1060.66918066936 -0.272372654239 -1060.67556943149 -0.006388762126 -1060.68219782066 -0.006628389174 -1060.68249939984 -0.000301579178 -1060.68252628444 -0.000026884600 -1060.68256683640 -0.000040551962 -1060.68257602917 -0.000009192768 -1060.68257307709 0.000002952084 -1060.68257723768 -0.000004160592 -1060.68257731918 -0.000000081507 -1060.68257732062 -0.000000001438 -1060.68257732079 -0.000000000167 -1060.68257732081 -0.000000000026 -1060.68257732 15 1.055061282823e+03 -6.841315771601e+03 2.538756787614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 939524096 MDV= 939323431 LenX= 939323431 LenY= 939225646 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523220 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= 730000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.05D+02 6.64D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.11D+02 1.47D+00. 168 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.36D-01 4.88D-02. 168 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 5.94D-05 5.37D-04. 82 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.53D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.21D-12 5.95D-08. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.98D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 759 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.713 5.339 258.317 23.150 -26.118 189.997 484.213 12.999 450.752 51.227 -71.000 314.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10508S 2017-11-24T11:33:05.000+01:00 -18.76727 -18.76436 -13.96675 -9.95577 -9.95116 -9.94360 -9.91989 -9.91342 -9.91063 -9.90872 -9.90504 -9.90412 -9.90377 -9.90238 -9.90072 -9.90002 -9.89975 -9.89932 -9.89922 -9.89779 -9.89519 -9.89474 -9.89214 -9.87669 -9.87617 -0.93738 -0.92700 -0.81038 -0.77682 -0.77016 -0.72791 -0.71212 -0.69183 -0.68174 -0.67120 -0.66587 -0.65304 -0.62096 -0.61337 -0.60691 -0.57789 -0.55458 -0.54265 -0.53795 -0.52981 -0.52148 -0.50036 -0.49482 -0.47092 -0.45560 -0.45022 -0.44512 -0.42540 -0.42030 -0.41187 -0.40651 -0.40203 -0.40111 -0.39808 -0.39411 -0.38487 -0.37414 -0.37012 -0.36711 -0.36320 -0.36149 -0.35683 -0.35525 -0.34632 -0.33896 -0.33433 -0.32795 -0.32285 -0.31585 -0.31394 -0.31080 -0.30368 -0.29799 -0.29420 -0.29048 -0.28972 -0.28874 -0.28525 -0.27908 -0.27559 -0.26270 -0.22471 -0.22439 -0.21956 -0.21853 -0.21615 -0.20267 -0.15588 -0.03808 -0.03600 -0.03165 -0.02947 0.02030 0.06094 0.07057 0.07895 0.08983 0.09186 0.09454 0.09942 0.10352 0.10748 0.11145 0.11405 0.11796 0.12120 0.12818 0.12941 0.13238 0.13439 0.13616 0.13936 0.14080 0.14355 0.14722 0.14787 0.15347 0.15750 0.16025 0.16495 0.16975 0.17247 0.17553 0.17863 0.18323 0.18663 0.19107 0.19182 0.19820 0.19980 0.20474 0.21144 0.21707 0.21829 0.22627 0.22799 0.23173 0.23966 0.24543 0.25048 0.25350 0.25780 0.26113 0.26712 0.27723 0.28071 0.28340 0.29120 0.29410 0.29878 0.30099 0.30734 0.30825 0.31646 0.32153 0.32402 0.33127 0.33720 0.34024 0.34371 0.35173 0.35209 0.35558 0.36084 0.36234 0.36921 0.37001 0.37098 0.37327 0.37840 0.38079 0.38380 0.38560 0.39460 0.40043 0.40119 0.40805 0.41533 0.41776 0.42107 0.42416 0.42897 0.43342 0.43505 0.43730 0.44232 0.45199 0.46113 0.46924 0.47441 0.48082 0.48719 0.48882 0.49234 0.49391 0.50521 0.51686 0.53052 0.54647 0.55832 0.56170 0.57064 0.59294 0.59735 0.59857 0.61680 0.62540 0.62927 0.63783 0.64644 0.65548 0.66896 0.67293 0.67988 0.71544 0.71790 0.72207 0.74521 0.75486 0.76436 0.78306 0.79738 0.81473 0.83119 0.84877 0.85644 0.86684 0.89885 0.90658 0.90917 0.91379 0.92266 0.93232 0.94096 0.95217 0.96008 0.96550 0.98054 0.98102 0.99276 1.00679 1.01075 1.02580 1.03601 1.04686 1.05231 1.05560 1.06420 1.08191 1.08707 1.09942 1.10873 1.11094 1.12569 1.13303 1.13823 1.14801 1.15361 1.16501 1.17125 1.18736 1.20064 1.21225 1.22292 1.23946 1.25125 1.26025 1.27572 1.28474 1.31711 1.33020 1.34616 1.37660 1.39654 1.40587 1.42773 1.48882 1.50525 1.52087 1.54732 1.70196 1.75907 22.31241 22.34200 22.46368 22.49695 22.52024 22.54631 22.55614 22.56763 22.57965 22.60729 22.63157 22.63694 22.64499 22.64752 22.65843 22.67675 22.68545 22.68825 22.70413 22.70914 22.78038 22.79285 31.53034 41.51260 41.54339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C 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 H H H -0.314826 -0.457424 -0.334256 -0.016047 -0.630396 -0.568152 -0.067805 -0.327101 -0.371468 -0.024643 -0.420350 0.498533 0.484557 -0.697021 -0.691933 -0.404467 -0.386801 -0.413459 -0.438337 -0.232900 -0.230114 -0.236526 -0.236870 -0.246804 -0.246892 0.217392 0.241959 0.227275 0.218116 0.232720 0.201853 0.227698 0.218639 0.187149 0.190564 0.181492 0.197134 0.207936 0.316667 0.212774 0.214331 0.208186 0.204931 0.212071 0.211702 0.233224 0.274105 0.250318 0.233437 0.338705 0.223569 0.222575 0.226745 0.224873 0.227419 0.225940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C 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