Gaussian 09 GINC-KIMIK2022 CBGUSER 000296966 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,5,6,7,8,13,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3/rA:46OOOOCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s1s2s9s10;s3s4s11s12;s9;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14149.inp" -scrdir="/scratch/" chk=000296966.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 000296966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 13 19 13 20 14 21 14 22 6 7 9 23 8 10 24 8 11 25 12 26 13 15 27 13 16 28 14 17 29 14 18 30 16 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4232 1.4436 1.4157 1.4458 1.4232 1.4436 1.4157 1.4458 1.5881 1.544 1.5524 1.0995 1.5423 1.5524 1.0975 1.5881 1.5524 1.0995 1.5524 1.0975 1.5806 1.5322 1.0896 1.5811 1.5346 1.0893 1.5806 1.5322 1.0896 1.5811 1.5346 1.0893 1.3493 1.0701 1.0704 1.3493 1.0701 1.0704 1.0953 1.0946 1.0938 1.0954 1.0947 1.0948 1.0946 1.0938 1.0953 1.0954 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 8 8 11 6 6 6 7 7 12 5 5 5 13 13 15 6 6 6 13 13 16 7 7 7 14 14 17 8 8 8 14 14 18 1 1 1 2 2 9 3 3 3 4 4 11 9 9 16 10 10 15 11 11 18 12 12 17 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 22 7 9 23 9 23 23 8 10 24 10 24 24 8 11 25 11 25 25 7 12 26 12 26 26 13 15 27 15 27 27 13 16 28 16 28 28 14 17 29 17 29 29 14 18 30 18 30 30 2 9 10 9 10 10 4 11 12 11 12 12 16 31 31 15 32 32 18 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.4405 115.4527 115.4423 115.4521 89.9662 103.6809 115.7891 117.9922 114.6136 112.4023 90.0255 103.5631 116.0025 118.436 114.6983 111.8601 89.9659 117.9935 114.6135 103.6814 115.7886 112.4016 90.026 118.4352 114.6988 103.5625 116.0013 111.8613 102.2323 104.2573 115.717 97.4458 116.8791 117.6067 102.4874 103.9301 116.5328 97.2828 116.7769 117.0397 102.2325 104.2569 115.7155 97.4459 116.8802 117.6074 102.489 103.9301 116.5336 97.2816 116.7764 117.039 107.3169 117.5919 106.9424 110.2028 120.6183 94.3747 107.3144 117.5956 106.9362 110.2014 120.6257 94.3746 108.388 121.9616 129.6492 108.4952 121.833 129.6714 108.3877 121.9621 129.649 108.4953 121.8327 129.6717 102.9116 110.5897 109.0942 111.3701 111.075 111.4665 110.6443 108.8955 102.8765 111.2759 111.437 111.3871 110.5804 109.1092 102.9063 111.4634 111.375 111.0729 110.6456 108.8898 102.8787 111.2804 111.4361 111.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 19 19 19 13 13 13 20 20 20 13 13 13 21 21 21 14 14 14 22 22 22 14 14 14 7 7 7 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 5 5 5 15 15 15 27 27 27 5 5 13 13 27 27 6 6 6 16 16 16 28 28 28 6 6 13 13 28 28 7 7 7 17 17 17 29 29 29 7 7 14 14 29 29 8 8 8 18 18 18 30 30 30 8 8 14 14 30 30 9 9 31 31 11 11 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 19 19 19 13 13 13 20 20 20 14 14 14 21 21 21 14 14 14 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 18 18 18 18 2 9 10 35 36 37 1 9 10 38 39 40 4 11 12 41 42 43 3 11 12 44 45 46 8 10 24 8 10 24 8 10 24 8 11 25 8 11 25 8 11 25 13 15 27 13 15 27 13 15 27 7 12 26 7 12 26 7 12 26 13 16 28 13 16 28 13 16 28 6 12 26 6 12 26 6 12 26 14 17 29 14 17 29 14 17 29 14 18 30 14 18 30 14 18 30 1 2 10 1 2 10 1 2 10 16 31 16 31 16 31 1 2 9 1 2 9 1 2 9 15 32 15 32 15 32 3 4 12 3 4 12 3 4 12 18 33 18 33 18 33 3 4 11 3 4 11 3 4 11 17 34 17 34 17 34 10 32 10 32 12 34 12 34 -65.6925 59.1347 163.5633 166.697 47.6536 -75.2847 -55.6633 175.1611 66.9674 45.9289 -76.6734 165.0566 -65.6831 59.1429 163.5693 47.811 -75.1273 166.8528 -55.7009 175.1215 66.9246 45.8936 -76.7114 165.0221 0.9831 -118.3539 118.7009 119.8589 0.5219 -122.4233 -116.5514 124.1116 1.1663 -0.9547 -106.473 117.617 -106.4725 148.0093 12.0993 117.6179 12.0996 -123.8103 -34.7515 66.3122 -162.9137 62.6429 163.7067 -65.5193 -160.5303 -59.4666 71.3075 -0.9558 104.5255 -119.8205 104.5262 -149.9925 -14.3385 -119.8215 -14.3402 121.3138 33.9023 -66.9749 162.6821 -63.6342 -164.5113 65.1456 159.5438 58.6667 -71.6764 0.9831 -118.3531 118.7014 119.8602 0.524 -122.4215 -116.5509 124.1128 1.1673 62.642 163.7059 -65.5207 -34.7527 66.3112 -162.9154 -160.5307 -59.4669 71.3065 -63.6365 -164.5127 65.1445 33.8999 -66.9764 162.6809 159.5402 58.6639 -71.6788 165.5718 -71.0488 53.8718 59.1639 -177.4567 -52.536 -67.0066 56.3728 -178.7065 -70.0763 109.5507 34.619 -145.7541 160.2721 -20.1009 -174.2144 62.9752 -53.6236 -68.1404 169.0492 52.4505 57.1587 -65.6517 177.7495 70.205 -109.9959 -34.6448 145.1543 -159.7548 20.0443 165.5647 -71.0576 53.871 59.1571 -177.4652 -52.5366 -67.0148 56.3629 -178.7085 -70.0779 109.5511 34.6175 -145.7535 160.2724 -20.0986 -174.2152 62.9779 -53.622 -68.1412 169.0519 52.452 57.1559 -65.6511 177.7491 70.2038 -109.9949 -34.6474 145.1539 -159.7555 20.0458 0.0333 -179.745 -179.5557 0.666 0.036 -179.7447 -179.5552 0.6641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14896 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.31D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00943 0.00965 0.01086 0.01112 0.01116 0.01182 0.01207 0.01385 0.01387 0.01501 0.01521 0.01531 0.01682 0.01895 0.01943 0.02166 0.02220 0.02633 0.02804 0.02947 0.02990 0.03297 0.03413 0.04135 0.04220 0.04353 0.04636 0.04751 0.04758 0.05061 0.05230 0.05629 0.05899 0.05911 0.06101 0.06108 0.06633 0.06983 0.07204 0.07513 0.07694 0.08750 0.09067 0.09224 0.09367 0.09470 0.09994 0.09996 0.10005 0.10188 0.10294 0.10386 0.10574 0.10580 0.10582 0.10690 0.11188 0.12823 0.13454 0.14046 0.15063 0.15804 0.15877 0.15880 0.15922 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16059 0.16319 0.16442 0.16815 0.16977 0.20745 0.21126 0.21590 0.21662 0.22173 0.22430 0.23537 0.24226 0.25000 0.25096 0.25811 0.26458 0.26547 0.27547 0.28310 0.28496 0.29486 0.29904 0.31653 0.33755 0.33988 0.34069 0.34108 0.34207 0.34212 0.34229 0.34267 0.34273 0.34278 0.34286 0.34314 0.34333 0.34377 0.34380 0.34682 0.34863 0.34888 0.34892 0.34971 0.37176 0.37191 0.37216 0.37250 0.38806 0.38987 0.39102 0.39383 0.41833 0.42121 0.43181 0.43887 0.48083 0.48771 RFO step: Lambda=-1.32545715D-07. 1 2 0.00086260 0.00000035 0.00000016 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.75529 2.77318 2.74713 2.78060 2.75527 2.77318 2.74712 2.78059 2.99045 2.98150 2.97336 2.07637 2.98467 2.97192 2.07821 2.99040 2.97342 2.07638 2.97195 2.07822 2.97659 2.90126 2.07918 2.97502 2.90626 2.07935 2.97661 2.90126 2.07918 2.97502 2.90625 2.07935 2.58216 2.06513 2.06511 2.58219 2.06512 2.06511 2.08177 2.09253 2.09441 2.08718 2.09473 2.08101 2.09253 2.09441 2.08177 2.08718 2.09472 2.08101 1.98845 1.99755 1.98845 1.99753 1.57131 1.80148 2.02494 2.09920 1.99491 1.93609 1.57026 1.80160 2.03185 2.10207 2.00311 1.92226 1.57134 2.09934 1.99483 1.80148 2.02487 1.93606 1.57026 2.10224 2.00303 1.80160 2.03180 1.92222 1.80434 1.79862 2.01217 1.72064 2.03205 2.05336 1.80527 1.79983 2.03356 1.71273 2.03364 2.03373 1.80460 1.79856 2.01218 1.72043 2.03205 2.05336 1.80554 1.79975 2.03358 1.71252 2.03365 2.03370 1.89463 2.04322 1.88564 1.92212 2.07643 1.63933 1.89453 2.04314 1.88556 1.92225 2.07658 1.63932 1.87578 2.17832 2.22654 1.88447 2.16999 2.22682 1.87577 2.17832 2.22654 1.88447 2.16998 2.22683 1.84744 1.94229 1.93174 1.91986 1.90790 1.91352 1.93516 1.94387 1.84003 1.90357 1.92937 1.91132 1.94228 1.93173 1.84744 1.91353 1.91985 1.90790 1.93515 1.94389 1.84002 1.90356 1.92936 1.91133 -1.22253 0.96599 2.78669 2.91234 0.82696 -1.30545 -0.96470 3.06065 1.19951 0.93926 -1.18393 3.02774 -1.22250 0.96605 2.78665 0.82687 -1.30554 2.91224 -0.96412 3.06131 1.20001 0.93942 -1.18376 3.02789 0.00315 -2.11486 2.06046 2.11844 0.00043 -2.10742 -2.04359 2.12158 0.01373 -0.00314 -1.84224 2.07002 -1.84219 2.60190 0.23097 2.07010 0.23100 -2.13993 -0.59564 1.18946 -2.83311 1.11330 2.89841 -1.12416 -2.77574 -0.99063 1.26998 -0.00314 1.83591 -2.08563 1.83588 -2.60826 -0.24661 -2.08570 -0.24665 2.11500 0.59541 -1.18187 2.85056 -1.11328 -2.89055 1.14188 2.77628 0.99900 -1.25175 0.00315 -2.11504 2.06036 2.11861 0.00042 -2.10736 -2.04350 2.12150 0.01371 1.11361 2.89854 -1.12408 -0.59544 1.18950 -2.83312 -2.77543 -0.99049 1.27008 -1.11352 -2.89064 1.14189 0.59522 -1.18190 2.85064 2.77601 0.99890 -1.25176 2.89201 -1.21643 0.92746 1.04708 -3.06136 -0.91746 -1.16611 1.00863 -3.13065 -1.24996 1.81983 0.59971 -2.61370 2.79814 -0.41527 -3.02440 1.09019 -0.92764 -1.18029 2.93430 0.91648 1.00367 -1.16493 3.10044 1.23845 -1.84112 -0.61019 2.59342 -2.79408 0.40953 2.89148 -1.21705 0.92706 1.04662 -3.06191 -0.91780 -1.16642 1.00824 -3.13084 -1.24995 1.81978 0.59991 -2.61355 2.79818 -0.41527 -3.02390 1.09078 -0.92724 -1.17987 2.93481 0.91679 1.00392 -1.16459 3.10057 1.23852 -1.84104 -0.61034 2.59328 -2.79409 0.40953 0.00676 3.08372 -3.06044 0.01652 0.00672 3.08367 -3.06042 0.01653 0.00003 -0.00001 -0.00007 -0.00001 0.00005 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 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-0.00004 0.00008 0.00017 -0.00003 -0.00002 -0.00024 0.00015 0.00006 0.00009 -0.00002 -0.00004 -0.00002 -0.00012 -0.00006 0.00018 0.00000 0.00000 0.00013 0.00002 0.00004 -0.00003 -0.00020 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00004 0.00004 -0.00006 0.00007 -0.00001 -0.00013 -0.00013 -0.00013 0.00027 0.00030 0.00018 0.00052 0.00054 0.00052 -0.00014 -0.00006 -0.00001 -0.00010 -0.00010 -0.00009 -0.00035 -0.00046 -0.00034 0.00049 0.00051 0.00050 -0.00015 -0.00033 -0.00030 0.00005 -0.00013 -0.00010 0.00001 -0.00016 -0.00013 0.00015 0.00016 0.00010 0.00010 0.00011 0.00004 0.00001 0.00002 -0.00004 0.00025 0.00013 0.00005 0.00034 0.00022 0.00014 0.00037 0.00025 0.00017 0.00015 0.00017 0.00016 0.00022 0.00024 0.00023 0.00029 0.00031 0.00030 -0.00003 0.00013 0.00011 -0.00011 0.00005 0.00003 -0.00013 0.00003 0.00001 -0.00015 -0.00009 -0.00015 -0.00018 -0.00012 -0.00018 -0.00010 -0.00004 -0.00010 -0.00007 0.00005 0.00005 -0.00004 0.00008 0.00008 -0.00004 0.00007 0.00007 0.00024 0.00017 0.00006 0.00024 0.00017 0.00005 0.00026 0.00019 0.00008 -0.00040 -0.00036 -0.00030 -0.00026 -0.00023 -0.00017 -0.00013 -0.00010 -0.00004 -0.00022 -0.00011 -0.00008 0.00003 -0.00021 -0.00010 0.00040 0.00048 0.00026 0.00042 0.00050 0.00028 0.00021 0.00029 0.00007 -0.00024 -0.00008 -0.00032 -0.00015 -0.00014 0.00003 0.00031 0.00048 0.00025 0.00034 0.00052 0.00029 0.00026 0.00043 0.00020 -0.00020 -0.00003 -0.00034 -0.00017 -0.00025 -0.00009 -0.00033 -0.00040 -0.00030 -0.00020 -0.00026 -0.00016 -0.00020 -0.00026 -0.00016 -0.00029 -0.00017 -0.00010 0.00003 -0.00011 0.00001 0.00024 0.00007 0.00013 -0.00004 0.00027 0.00013 0.00009 -0.00004 2.75533 2.77315 2.74693 2.78057 2.75532 2.77315 2.74694 2.78056 2.99040 2.98151 2.97325 2.07638 2.98468 2.97191 2.07824 2.99042 2.97326 2.07639 2.97187 2.07823 2.97665 2.90125 2.07917 2.97502 2.90625 2.07935 2.97665 2.90125 2.07917 2.97502 2.90625 2.07934 2.58218 2.06511 2.06509 2.58217 2.06511 2.06509 2.08176 2.09253 2.09441 2.08717 2.09473 2.08099 2.09253 2.09441 2.08176 2.08717 2.09472 2.08099 1.98838 1.99754 1.98839 1.99757 1.57133 1.80149 2.02483 2.09938 1.99478 1.93611 1.57027 1.80163 2.03175 2.10224 2.00300 1.92226 1.57132 2.09932 1.99480 1.80149 2.02484 1.93613 1.57026 2.10218 2.00304 1.80163 2.03178 1.92226 1.80455 1.79849 2.01226 1.72051 2.03203 2.05334 1.80538 1.79988 2.03364 1.71253 2.03363 2.03368 1.80443 1.79852 2.01226 1.72060 2.03202 2.05334 1.80529 1.79991 2.03364 1.71261 2.03363 2.03366 1.89462 2.04311 1.88558 1.92229 2.07643 1.63933 1.89467 2.04316 1.88559 1.92221 2.07638 1.63933 1.87579 2.17831 2.22654 1.88448 2.16997 2.22682 1.87578 2.17832 2.22654 1.88449 2.16996 2.22682 1.84741 1.94229 1.93175 1.91987 1.90791 1.91351 1.93515 1.94385 1.83999 1.90358 1.92940 1.91136 1.94229 1.93174 1.84742 1.91352 1.91987 1.90791 1.93515 1.94385 1.83998 1.90357 1.92940 1.91137 -1.22260 0.96606 2.78667 2.91221 0.82683 -1.30558 -0.96443 3.06096 1.19968 0.93978 -1.18340 3.02826 -1.22265 0.96599 2.78664 0.82677 -1.30564 2.91215 -0.96447 3.06086 1.19967 0.93991 -1.18326 3.02839 0.00300 -2.11519 2.06017 2.11849 0.00030 -2.10752 -2.04358 2.12142 0.01359 -0.00299 -1.84208 2.07011 -1.84209 2.60200 0.23101 2.07011 0.23102 -2.13997 -0.59539 1.18960 -2.83306 1.11365 2.89864 -1.12402 -2.77537 -0.99038 1.27015 -0.00299 1.83608 -2.08546 1.83610 -2.60802 -0.24638 -2.08541 -0.24634 2.11530 0.59537 -1.18174 2.85067 -1.11339 -2.89050 1.14191 2.77615 0.99904 -1.25174 0.00300 -2.11512 2.06022 2.11843 0.00031 -2.10754 -2.04361 2.12146 0.01362 1.11354 2.89859 -1.12403 -0.59547 1.18958 -2.83304 -2.77547 -0.99041 1.27015 -1.11328 -2.89046 1.14195 0.59546 -1.18173 2.85069 2.77627 0.99909 -1.25168 2.89161 -1.21680 0.92716 1.04681 -3.06159 -0.91763 -1.16625 1.00854 -3.13069 -1.25018 1.81971 0.59963 -2.61366 2.79793 -0.41536 -3.02400 1.09067 -0.92737 -1.17987 2.93479 0.91676 1.00388 -1.16464 3.10051 1.23821 -1.84120 -0.61051 2.59326 -2.79422 0.40955 2.89179 -1.21657 0.92731 1.04696 -3.06139 -0.91751 -1.16616 1.00867 -3.13064 -1.25014 1.81975 0.59958 -2.61371 2.79793 -0.41536 -3.02423 1.09039 -0.92754 -1.18007 2.93455 0.91662 1.00372 -1.16485 3.10041 1.23823 -1.84121 -0.61043 2.59331 -2.79420 0.40954 0.00700 3.08379 -3.06031 0.01648 0.00698 3.08380 -3.06033 0.01649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.005350 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.150996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 13 19 13 20 14 21 14 22 6 7 9 23 8 10 24 8 11 25 12 26 13 15 27 13 16 28 14 17 29 14 18 30 16 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.458 1.4675 1.4537 1.4714 1.458 1.4675 1.4537 1.4714 1.5825 1.5777 1.5734 1.0988 1.5794 1.5727 1.0997 1.5825 1.5735 1.0988 1.5727 1.0997 1.5751 1.5353 1.1003 1.5743 1.5379 1.1003 1.5752 1.5353 1.1003 1.5743 1.5379 1.1003 1.3664 1.0928 1.0928 1.3664 1.0928 1.0928 1.1016 1.1073 1.1083 1.1045 1.1085 1.1012 1.1073 1.1083 1.1016 1.1045 1.1085 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 14 14 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 8 8 11 6 6 6 7 7 12 5 5 5 13 13 15 6 6 6 13 13 16 7 7 7 14 14 17 8 8 8 14 14 18 1 1 1 2 2 9 3 3 3 4 4 11 9 9 16 10 10 15 11 11 18 12 12 17 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 22 7 9 23 9 23 23 8 10 24 10 24 24 8 11 25 11 25 25 7 12 26 12 26 26 13 15 27 15 27 27 13 16 28 16 28 28 14 17 29 17 29 29 14 18 30 18 30 30 2 9 10 9 10 10 4 11 12 11 12 12 16 31 31 15 32 32 18 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 113.9297 114.451 113.93 114.4501 90.0293 103.2171 116.0206 120.2751 114.2998 110.9298 89.9694 103.2239 116.4162 120.44 114.7697 110.1374 90.0313 120.2836 114.2953 103.2173 116.0164 110.9281 89.9695 120.4495 114.7652 103.2242 116.4133 110.1353 103.3813 103.0535 115.2889 98.5854 116.4278 117.6488 103.4341 103.1227 116.5146 98.1319 116.5187 116.5243 103.396 103.0499 115.2896 98.5732 116.428 117.6488 103.4496 103.1182 116.5154 98.1203 116.5197 116.5225 108.5546 117.068 108.039 110.1291 118.9704 93.9267 108.5487 117.0635 108.0344 110.1367 118.9793 93.926 107.4744 124.8084 127.5711 107.9722 124.3313 127.5872 107.4736 124.8088 127.5713 107.9722 124.3307 127.5878 105.8504 111.2849 110.6805 109.9997 109.3145 109.6366 110.8766 111.3753 105.4258 109.0668 110.5446 109.5108 111.2846 110.68 105.8507 109.6372 109.9993 109.3147 110.8759 111.3767 105.4256 109.0662 110.5444 109.5111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 19 19 19 13 13 13 20 20 20 13 13 13 21 21 21 14 14 14 22 22 22 14 14 14 7 7 7 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 5 5 5 15 15 15 27 27 27 5 5 13 13 27 27 6 6 6 16 16 16 28 28 28 6 6 13 13 28 28 7 7 7 17 17 17 29 29 29 7 7 14 14 29 29 8 8 8 18 18 18 30 30 30 8 8 14 14 30 30 9 9 31 31 11 11 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 13 13 13 19 19 19 13 13 13 20 20 20 14 14 14 21 21 21 14 14 14 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 18 18 18 2 9 10 35 36 37 1 9 10 38 39 40 4 11 12 41 42 43 3 11 12 44 45 46 8 10 24 8 10 24 8 10 24 8 11 25 8 11 25 8 11 25 13 15 27 13 15 27 13 15 27 7 12 26 7 12 26 7 12 26 13 16 28 13 16 28 13 16 28 6 12 26 6 12 26 6 12 26 14 17 29 14 17 29 14 17 29 14 18 30 14 18 30 14 18 30 1 2 10 1 2 10 1 2 10 16 31 16 31 16 31 1 2 9 1 2 9 1 2 9 15 32 15 32 15 32 3 4 12 3 4 12 3 4 12 18 33 18 33 18 33 3 4 11 3 4 11 3 4 11 17 34 17 34 17 34 10 32 10 32 12 34 12 -70.0459 55.3472 159.6653 166.8648 47.3815 -74.7966 -55.2731 175.3625 68.7267 53.8155 -67.8344 173.4765 -70.0443 55.3507 159.663 47.3763 -74.802 166.8592 -55.24 175.4003 68.7553 53.825 -67.8245 173.4853 0.1804 -121.1727 118.0559 121.3779 0.0248 -120.7465 -117.0892 121.5577 0.7864 -0.18 -105.5526 118.6032 -105.5498 149.0776 13.2334 118.6079 13.2353 -122.6089 -34.1279 68.1513 -162.3253 63.7877 166.0668 -64.4098 -159.0379 -56.7587 72.7646 -0.1798 105.19 -119.4975 105.1881 -149.4421 -14.1296 -119.5019 -14.1321 121.1803 34.1143 -67.7162 163.3253 -63.7861 -165.6166 65.4249 159.0691 57.2386 -71.7199 0.1804 -121.1827 118.0501 121.3873 0.0243 -120.743 -117.0842 121.5528 0.7856 63.8049 166.0742 -64.4049 -34.1159 68.1534 -162.3257 -159.0201 -56.7508 72.7701 -63.8001 -165.6213 65.4257 34.1036 -67.7176 163.3294 159.0539 57.2327 -71.7203 165.6998 -69.6965 53.1398 59.9932 -175.403 -52.5668 -66.8133 57.7905 -179.3733 -71.6173 104.2684 34.3606 -149.7537 160.3213 -23.7931 -173.2855 62.4631 -53.1496 -67.6256 168.1229 52.5102 57.506 -66.7454 177.6419 70.9582 -105.4885 -34.9615 148.5918 -160.0892 23.4641 165.6694 -69.7318 53.1165 59.9669 -175.4343 -52.586 -66.8307 57.7681 -179.3837 -71.6166 104.2658 34.3724 -149.7452 160.3241 -23.7935 -173.2566 62.4972 -53.1272 -67.6014 168.1524 52.528 57.5203 -66.7259 177.6497 70.9621 -105.4841 -34.9697 148.5842 -160.0894 23.4645 0.3873 176.6842 -175.3503 0.9466 0.3848 176.6811 -175.3494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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3.513205 0.000000 4.585458 4.109264 4.340071 2.546051 2.293943 1.099743 3.035872 2.271449 3.281929 2.207623 3.763874 2.873879 3.425325 3.108655 3.228112 2.632060 4.699785 4.309317 5.757614 4.847088 5.352189 2.759787 2.553801 0.000000 4.401432 2.376770 4.673803 4.023933 2.263426 3.024571 1.098774 2.288403 2.858271 3.744186 2.217702 3.282941 3.085810 3.430864 4.292449 4.678233 2.637266 3.231228 4.785685 3.511104 5.266583 5.326927 3.040868 3.973022 0.000000 4.338915 2.544447 4.585336 4.110043 3.035827 2.271397 2.293885 1.099747 3.763624 2.873581 3.281892 2.207612 3.107796 3.425486 4.699559 4.309102 3.227999 2.631898 5.350925 2.756840 5.757518 4.848475 3.973039 3.046511 2.553656 0.000000 3.015424 2.824879 6.640836 4.980432 2.272732 3.474006 3.120002 4.081567 1.100254 3.354514 4.373341 5.402926 2.287858 5.244802 2.266143 3.327694 5.401805 5.930691 2.935432 4.245060 7.038113 6.132430 2.715090 4.299209 2.947819 4.467052 0.000000 2.785800 3.044588 6.573280 5.121506 3.483348 2.286730 4.098077 3.148258 3.354790 1.100347 5.425094 4.405833 2.288259 5.271045 3.327462 2.255531 5.960259 5.440215 4.235523 3.132433 7.704265 5.434045 4.305327 2.713604 4.465980 2.988250 4.362858 0.000000 6.640355 4.978897 3.015468 2.824874 3.120158 4.081691 2.272771 3.474012 4.373400 5.402977 1.100254 3.354510 5.244320 2.287868 5.402102 5.930981 2.266139 3.327702 7.037412 6.130221 2.935507 4.244935 2.948113 4.467306 2.715144 4.299171 4.421560 6.233140 0.000000 6.572813 5.120000 2.785819 3.044616 4.098256 3.148451 3.483347 2.286750 5.425169 4.405918 3.354791 1.100344 5.270582 2.288268 5.960555 5.440572 3.327460 2.255505 7.703645 5.431216 4.235546 3.132824 4.466314 2.988620 4.305254 2.713599 6.233160 4.482103 4.362867 0.000000 3.660616 4.663660 7.364898 5.139477 3.186697 3.799872 4.718847 5.154764 2.338123 3.420915 5.795988 6.312105 3.373099 6.023452 1.092817 2.209605 7.093214 7.350693 4.002009 5.831290 7.787286 5.779255 3.057173 4.024273 5.082324 5.736001 2.698480 4.356832 5.865609 6.826092 0.000000 3.530333 4.733954 7.331867 5.233303 3.803166 3.194529 5.156738 4.727943 3.412716 2.335626 6.321244 5.812093 3.360622 6.040868 2.209749 1.092809 7.360562 7.107802 4.652039 5.361033 8.174023 5.342385 4.037133 3.059390 5.718652 5.098050 4.359581 2.674520 6.808382 5.915524 2.699378 0.000000 7.363431 5.137301 3.659893 4.663540 4.718829 5.154755 3.186638 3.799823 5.795659 6.311810 2.338123 3.420924 6.022383 3.372873 7.093096 7.350598 1.092817 2.209622 7.785414 5.775951 4.001097 5.830997 5.082483 5.736187 3.056994 4.024122 5.865179 6.825692 2.698482 4.356827 7.815234 8.278050 0.000000 7.330342 5.231095 3.529608 4.733836 5.156711 4.727894 3.803067 3.194423 6.320908 5.811721 3.412716 2.335618 6.039750 3.360397 7.360412 7.107667 2.209770 1.092809 8.172196 5.338525 4.651286 5.360903 5.718832 5.098211 4.036892 3.059156 6.807979 5.915008 4.359595 2.674478 8.278020 7.836065 2.699407 0.000000 2.061607 3.803476 9.924077 8.334797 5.558547 5.772757 6.228293 6.424940 4.100662 4.511178 7.768559 7.997349 3.349403 8.478101 4.329922 4.558544 8.354012 8.484866 1.101624 4.044162 10.647994 9.181497 6.313513 6.607900 5.804980 6.155292 4.022364 4.770694 8.124376 8.555115 4.783820 5.175439 8.761551 9.018523 0.000000 2.135294 2.601218 8.714991 7.353218 4.537327 5.045290 4.900426 5.378640 3.217409 4.175360 6.372748 6.910384 2.652245 7.307240 4.063490 4.545335 6.873598 7.178926 1.107320 3.208982 9.347297 8.402570 5.352008 6.035782 4.283443 5.139079 2.888780 4.662812 6.668345 7.632467 4.641771 5.446100 7.160911 7.741899 1.809460 0.000000 2.128545 3.598719 8.971375 7.216681 4.436875 5.040837 5.329802 5.846223 2.869001 4.069638 6.769971 7.363173 2.851406 7.526369 3.073615 3.787172 7.609974 7.933071 1.108314 4.453479 9.515909 8.151237 4.986592 5.831750 5.009635 5.879254 2.562890 4.716661 6.944660 8.028439 3.319792 4.540449 8.042659 8.647724 1.802665 1.810902 0.000000 2.449817 2.131496 8.231769 7.247383 4.893392 4.526814 4.869327 4.505672 4.186781 3.536189 6.348102 5.944073 2.699714 6.921375 4.955300 4.638783 6.419063 6.189250 3.060887 1.104487 9.239094 8.028511 5.960806 5.469520 4.424124 3.765065 4.544476 3.342420 7.061528 6.374870 5.915634 5.378238 6.843116 6.424723 3.290011 2.874495 4.101665 0.000000 3.319333 2.140747 6.847170 6.127288 4.317696 3.551249 4.024498 3.192610 4.209103 2.989943 5.336517 4.442983 2.814661 5.646047 5.006124 4.451406 5.249333 4.733014 4.340483 1.108484 8.001859 6.778157 5.395203 4.401393 3.840744 2.264429 4.835233 2.617743 6.234917 4.736498 6.083112 5.159010 5.818167 4.878222 4.815193 4.185223 5.202067 1.802364 0.000000 3.767652 2.059076 7.385964 6.877748 4.818340 4.603261 4.213770 3.970146 4.542505 4.204980 5.464297 5.191805 3.356748 6.217310 5.694859 5.534691 5.179222 5.014282 4.208395 1.101223 8.354759 7.803253 5.902577 5.619009 3.566078 3.091622 4.775946 4.166626 6.206577 5.753236 6.686928 6.412522 5.423104 5.121766 4.687025 3.614342 5.119222 1.812805 1.804663 0.000000 8.715859 7.352191 2.135293 2.601059 4.901566 5.379674 4.537678 5.045590 6.373982 6.911528 3.217333 4.175305 7.307779 2.652208 6.875526 7.180806 4.062883 4.544822 9.348004 8.400521 1.107319 3.208236 4.285077 5.140469 5.352198 6.035899 6.669450 7.633442 2.888756 4.662817 7.163221 7.744096 4.640980 5.445468 10.420876 9.189922 9.157452 9.336502 8.219515 8.621100 0.000000 8.971099 7.214808 2.128542 3.598677 5.330482 5.846823 4.436946 5.040864 6.770501 7.363644 2.868978 4.069587 7.526057 2.851443 7.611108 7.934176 3.072906 3.786609 9.515339 8.148178 1.108314 4.452919 5.010822 5.880272 4.986390 5.831499 6.945047 8.028728 2.563063 4.716695 8.044140 8.649127 3.318793 4.539736 10.588143 9.156195 9.460773 9.171505 8.025609 8.136613 1.810908 0.000000 9.924350 8.333175 2.061615 3.803291 6.229232 6.425825 5.558717 5.772892 7.769460 7.998210 4.100612 4.511106 8.478178 3.349390 8.355667 8.486520 4.329193 4.557870 10.648016 9.178562 1.101625 4.043272 5.806466 6.156671 6.313413 6.607750 8.125117 8.555788 4.022456 4.770716 8.763623 9.020576 4.782827 5.174549 11.700494 10.420125 10.588792 10.193950 8.870552 9.279392 1.809456 1.802668 0.000000 8.234330 7.247735 2.449342 2.131487 4.871192 4.508044 4.894262 4.528130 6.350293 5.946835 4.186691 3.536791 6.923347 2.699749 6.422129 6.192713 4.954863 4.638646 9.241375 8.027959 3.059808 1.104488 4.426089 3.768042 5.961531 5.470816 7.063367 6.377674 4.544076 3.343307 6.846337 6.428695 5.914949 5.378039 10.196443 9.337987 9.174156 8.875922 7.521797 8.495197 2.873321 4.100705 3.288722 0.000000 6.850610 6.128745 3.318600 2.140760 4.026817 3.195510 4.319095 3.552968 5.339360 4.446412 4.209382 2.990358 5.648885 2.814581 5.252785 4.736899 5.006155 4.451441 8.005109 6.778768 4.339631 1.108481 3.842813 2.267812 5.396650 4.403212 6.237474 4.739920 4.835311 2.617950 5.821555 4.882377 6.083066 5.158948 8.874016 8.222134 8.029091 7.522871 6.181558 7.397880 4.184435 5.201436 4.814032 1.802356 0.000000 7.389563 6.879032 3.767366 2.059072 4.215998 3.972613 4.819489 4.604566 5.467190 5.194992 4.542617 4.205273 6.220081 3.356738 5.183024 5.018342 5.694727 5.534635 8.358273 7.803853 4.207896 1.101222 3.568305 3.094387 5.903782 5.620401 6.209201 5.756345 4.775843 4.166868 5.427076 5.126235 6.686690 6.412402 9.283186 8.623873 8.140476 8.496486 7.397820 8.446539 3.613793 5.118831 4.686350 1.812803 1.804664 0.000000 0.6371624 0.2025696 0.1778469 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= 262 262 262 262 264 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 82344 LenC2= 14822 LenP2D= 47717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.95D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 261 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.382697810724 -999.493102085396 -0.110404274672 -999.716438082612 -0.223335997216 -999.720575427384 -0.004137344773 -999.725493836138 -0.004918408754 -999.725601806117 -0.000107969978 -999.725613480978 -0.000011674862 -999.726228412149 -0.000614931171 -999.726228425715 -0.000000013566 -999.726228921962 -0.000000496246 -999.726229211153 -0.000000289192 -999.726229231259 -0.000000020106 -999.726229231567 -0.000000000308 -999.726229231643 -0.000000000075 -999.726229231678 -0.000000000035 -999.726229232 15 9.960327015865e+02 -6.453308589171e+03 2.398461746770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64661564e-04 -2.43269820e-04 1.40063306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 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 0.011211706 0.009179935 -0.015291147 -0.010494454 -0.008548115 0.013008922 -0.011230399 -0.009193704 -0.015280845 0.010518170 0.008538016 0.012995293 0.004948502 0.010774348 -0.000107856 0.002880954 0.010347954 0.003129730 -0.004950467 -0.010769446 -0.000118468 -0.002884596 -0.010351849 0.003119715 0.005222458 0.003206810 -0.014496097 -0.000922950 0.001812847 0.013107977 -0.005245758 -0.003194244 -0.014484416 0.000949857 -0.001821937 0.013106722 -0.004659358 0.011928638 0.000149317 0.004648579 -0.011913776 0.000130901 -0.003044080 -0.008832512 0.011737101 -0.001347906 -0.010780435 -0.010224138 0.003054786 0.008818854 0.011738269 0.001344050 0.010787315 -0.010210699 0.003884601 0.001187011 -0.005874805 -0.000747805 -0.005307764 0.004408277 -0.003892094 -0.001163944 -0.005886523 0.000754967 0.005300151 0.004410516 0.002632947 -0.000583274 0.000108986 0.002049628 0.001614181 -0.001473969 -0.002636006 0.000582637 0.000114127 -0.002042385 -0.001619931 -0.001477964 0.001836237 -0.002291218 0.006280358 0.002628338 -0.001781684 -0.006403176 -0.001827369 0.002283780 0.006283463 -0.002636200 0.001786286 -0.006396171 0.003195739 0.015134910 0.007101754 0.003643121 0.014250662 -0.007348256 -0.003187215 -0.015141830 0.007091739 -0.003652142 -0.014243404 -0.007357052 0.006425992 -0.001661888 0.005339360 -0.000172333 -0.006268979 0.005967284 0.002725432 0.003707814 0.009253885 0.004982632 -0.000711643 -0.003826352 -0.001022734 -0.003742691 -0.009706545 0.000897799 -0.007061059 -0.004846369 0.000159979 0.006270640 0.005978738 -0.002698616 -0.003721132 0.009255636 -0.006412690 0.001659555 0.005351019 -0.004988414 0.000708462 -0.003824427 0.001001831 0.003759502 -0.009696709 -0.000902334 0.007066151 -0.004837101 0.015291147 0.006967180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.743311144523 -999.743317838990 -0.000006694467 -999.743317744023 0.000000094967 -999.743317867796 -0.000000123773 -999.743317869256 -0.000000001461 -999.743317870220 -0.000000000963 -999.743317870312 -0.000000000092 -999.743317870321 -0.000000000009 -999.743317870 8 9.948732625410e+02 -6.390556376373e+03 2.367836118239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85932 0.94151 0.92490 0.97734 1.33552 1.10295 0.20371 0.46833 0.32380 1.13237 0.85934 0.93983 0.92716 1.29223 0.97647 1.15142 0.45270 0.19569 0.36434 1.13238 0.85932 0.94151 0.92491 0.97749 1.33566 1.10268 0.20390 0.46844 0.32351 1.13237 0.85934 0.93982 0.92717 1.29194 0.97629 1.15189 0.45252 0.19551 0.36468 1.17441 0.81389 0.72425 0.62955 0.84475 0.89020 0.85098 0.01951 0.14880 0.09085 1.17441 0.81391 0.72319 0.61602 0.84604 0.88245 0.85844 0.06088 0.11361 0.09564 1.17441 0.81389 0.72425 0.62956 0.84481 0.89023 0.85086 0.01958 0.14888 0.09033 1.17441 0.81391 0.72319 0.61607 0.84599 0.88240 0.85854 0.06061 0.11332 0.09591 1.17433 0.81396 0.72001 0.68111 0.86220 0.85140 0.90549 0.07983 0.05692 0.22556 1.17434 0.81397 0.72164 0.66818 0.85963 0.85021 0.90772 0.07144 0.07964 0.22483 1.17433 0.81396 0.72000 0.68123 0.86214 0.85137 0.90557 0.07974 0.05685 0.22576 1.17434 0.81397 0.72164 0.66824 0.85966 0.85026 0.90765 0.07157 0.07977 0.22466 1.17470 0.81375 0.75827 0.47090 0.73978 0.75859 0.91224 0.02634 0.01720 0.04223 1.17470 0.81375 0.75828 0.47088 0.73985 0.75853 0.91225 0.02632 0.01716 0.04225 1.17445 0.81407 0.75047 0.51288 0.77572 0.88082 0.92093 0.23316 0.11791 0.04457 1.17447 0.81405 0.75420 0.50971 0.76797 0.87881 0.92188 0.21903 0.11826 0.04236 1.17445 0.81407 0.75046 0.51288 0.77570 0.88088 0.92089 0.23313 0.11800 0.04453 1.17447 0.81405 0.75419 0.50970 0.76797 0.87878 0.92190 0.21904 0.11815 0.04245 1.17435 0.81430 0.74541 0.68254 0.89082 0.95045 0.79250 0.17654 0.19463 0.11680 1.17435 0.81426 0.74523 0.68056 0.94903 0.86015 0.82275 0.19827 0.16234 0.12589 1.17435 0.81430 0.74541 0.68254 0.89103 0.95056 0.79218 0.17666 0.19469 0.11663 1.17435 0.81426 0.74523 0.68055 0.94875 0.86003 0.82315 0.19812 0.16228 0.12610 0.51580 0.18962 0.52051 0.22150 0.51579 0.18961 0.52052 0.22158 0.51693 0.22552 0.51647 0.22646 0.51693 0.22553 0.51647 0.22647 0.51397 0.24846 0.51428 0.25068 0.51398 0.24846 0.51429 0.25068 0.51445 0.25896 0.51083 0.26302 0.51391 0.26754 0.51003 0.24932 0.51441 0.27920 0.51441 0.25747 0.51083 0.26302 0.51391 0.26753 0.51445 0.25896 0.51004 0.24932 0.51441 0.27919 0.51441 0.25749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O 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 -0.269769 -0.291540 -0.269790 -0.291522 -0.187177 -0.184592 -0.186813 -0.184353 -0.370818 -0.371615 -0.370948 -0.371752 0.285989 0.286028 -0.224972 -0.200729 -0.224999 -0.200696 -0.538332 -0.532830 -0.538337 -0.532827 0.294577 0.257988 0.294599 0.257904 0.257547 0.257074 0.257535 0.257058 0.237562 0.235034 0.237562 0.235032 0.226591 0.226150 0.218555 0.240647 0.206391 0.228125 0.226158 0.218563 0.226589 0.240649 0.206403 0.228100 0.00000 9.96873524e-06 -3.22513618e-04 1.57500448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0008 0.4003 0.4003 -129.0965 -123.0670 -122.3346 -6.3090 0.0037 0.0014 -4.2638 1.7657 2.4981 -6.3090 0.0037 0.0014 -0.1668 0.1765 -3.6755 -0.0596 0.0597 47.0441 -0.0985 0.0334 -12.8150 11.6097 -5730.6823 -1566.6100 -759.4758 -162.6972 1.4527 23.1200 -0.1308 1.3594 -0.1712 -1211.0852 -1060.7151 -382.2786 -0.0074 0.4361 26.3644 0 -999.7433179 3.812E-9 2.006E-5 -3.1700342,1.3127694,1.8572648,-4.6906056,0.0027208,0.0010238 C01 [X(C18H24O4)] 0.00001 -0.0003225 0.1575004 @ 0.000036772 0.000014433 0.000003450 0.000056778 0.000051544 -0.000032977 -0.000064230 -0.000008110 0.000005173 0.000012273 -0.000056470 -0.000022564 0.000035166 -0.000005071 -0.000001748 -0.000003998 -0.000017511 0.000004919 -0.000078213 0.000008462 0.000014032 -0.000030689 0.000028470 0.000004982 -0.000019739 -0.000008842 0.000006523 -0.000005210 -0.000011681 -0.000012182 0.000009991 0.000002053 0.000007339 0.000000591 -0.000001254 -0.000016682 -0.000056057 -0.000021661 0.000021534 0.000097343 0.000059902 0.000028063 0.000007969 -0.000007151 0.000020935 -0.000002362 -0.000003618 -0.000023423 0.000009376 -0.000019762 0.000010764 0.000015373 -0.000021839 -0.000010453 -0.000007504 0.000010563 0.000013735 0.000024578 -0.000005757 -0.000012700 0.000008713 -0.000010357 0.000008509 -0.000009254 0.000009084 -0.000020215 -0.000022556 0.000002986 -0.000008673 -0.000027141 0.000011359 0.000003726 0.000007107 0.000005170 -0.000006831 0.000000950 0.000000687 0.000002215 0.000002808 0.000004587 -0.000009417 0.000000508 0.000005244 0.000010417 -0.000005365 -0.000003696 -0.000009767 -0.000001217 -0.000004779 0.000009772 -0.000008394 -0.000003629 -0.000015051 -0.000007497 -0.000001875 0.000016101 0.000007094 0.000002317 -0.000016306 0.000004340 0.000001029 0.000018082 -0.000003942 0.000008963 -0.000004307 0.000002567 0.000009547 -0.000007290 -0.000000005 0.000005352 -0.000009222 -0.000002206 0.000010872 0.000008791 -0.000000202 0.000007137 0.000009885 0.000002272 0.000013903 0.000005691 -0.000002022 -0.000009590 -0.000005245 0.000000803 -0.000006124 -0.000008477 0.000003549 -0.000010198 -0.000004667 0.000007360 -0.000010541 0.000006392 0.000003502 -0.000009915 0.000010502 0.000000018 -0.000014231 0.000006663 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,5,6,7,8,13,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3/rA:46OOOOCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s1s2s9s10;s3s4s11s12;s9;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000296966 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,5,6,7,8,13,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3/rA:46OOOOCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s1s2s9s10;s3s4s11s12;s9;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32602.inp" -scrdir="/scratch/" chk=000296966-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 000296966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000036 0.013554 0.002720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.474775e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2028.1038019448 268 624 268 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,5,6,7,8,13,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3/rA:46OOOOCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s1s2s9s10;s3s4s11s12;s9;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363917 0.000000 8.075961 6.468444 0.000000 6.470090 5.416357 2.363814 0.000000 3.828151 2.950866 4.575833 2.836914 0.000000 3.767204 3.024603 4.529544 2.918005 1.582479 0.000000 4.575094 2.835326 3.828273 2.951721 1.577740 2.235185 0.000000 4.528820 2.916479 3.767315 3.025430 2.235205 1.579421 1.582450 0.000000 2.587874 2.484026 6.140147 4.357146 1.573433 2.473567 2.732771 3.336041 0.000000 2.454782 2.609363 6.089189 4.433770 2.473089 1.572674 3.333041 2.735828 2.301992 0.000000 6.139520 4.355447 2.587808 2.484144 2.732918 3.336158 1.573468 2.473575 4.107828 4.710852 0.000000 6.088562 4.432097 2.454699 2.609476 3.333178 2.735970 2.473081 1.572688 4.710852 4.112389 2.301985 0.000000 1.458039 1.453718 6.631525 5.104191 2.470610 2.470262 3.135552 3.139572 1.575142 1.574313 4.695870 4.698937 0.000000 6.631644 5.102912 1.458025 1.453711 3.136231 3.140230 2.470894 2.470537 4.696458 4.699523 1.575151 1.574314 5.186919 0.000000 2.847624 3.689122 6.780615 4.664037 2.433926 2.846544 3.927313 4.197917 1.535283 2.351413 5.156725 5.457085 2.358006 5.378374 0.000000 2.768696 3.735636 6.756354 4.709909 2.842986 2.436547 4.193321 3.931692 2.341811 1.537925 5.455584 5.163387 2.351306 5.382433 1.366420 0.000000 6.779421 4.661940 2.847003 3.689041 3.927355 4.197959 2.433889 2.846517 5.156509 5.456888 1.535279 2.351424 5.377445 2.357794 6.337696 6.486219 0.000000 6.755126 4.707792 2.768075 3.735560 4.193353 3.931711 2.842921 2.436482 5.455357 5.163147 2.341809 1.537923 5.381473 2.351098 6.486196 6.343610 1.366437 0.000000 1.467500 2.960810 8.911024 7.323871 4.516288 4.879062 5.192959 5.515894 3.049619 3.776403 6.715188 7.079084 2.452591 7.465025 3.477674 3.870974 7.364933 7.567854 0.000000 2.824830 1.471429 7.221704 6.411894 4.229417 3.857271 3.952497 3.556091 3.836080 3.214774 5.363377 4.942764 2.459504 5.952680 4.810325 4.527213 5.341419 5.098734 3.542969 0.000000 8.911262 7.322329 1.467504 2.960682 5.193863 5.516727 4.516479 4.879215 6.716036 7.079881 3.049563 3.776340 7.465087 2.452588 7.366445 7.569352 3.476977 3.870370 9.586737 8.238159 0.000000 7.224617 6.412727 2.824373 1.471426 3.954595 3.558566 4.230530 3.858644 5.365877 4.945656 3.836184 3.215172 5.954989 2.459484 5.344648 5.102267 4.810157 4.527153 8.240894 7.244761 3.542264 0.000000 4.673907 4.023112 4.402603 2.378509 1.098766 2.288472 2.263473 3.024652 2.217688 3.283008 2.858557 3.744467 3.430689 3.086701 2.637404 3.231409 4.292665 4.678454 5.266629 5.325847 4.787099 3.513205 0.000000 4.585458 4.109263 4.340071 2.546050 2.293942 1.099743 3.035871 2.271448 3.281929 2.207623 3.763873 2.873879 3.425323 3.108655 3.228111 2.632060 4.699785 4.309317 5.757614 4.847087 5.352189 2.759786 2.553801 0.000000 4.401432 2.376769 4.673802 4.023933 2.263426 3.024571 1.098775 2.288404 2.858270 3.744186 2.217703 3.282941 3.085810 3.430864 4.292449 4.678233 2.637267 3.231228 4.785685 3.511105 5.266583 5.326927 3.040867 3.973022 0.000000 4.338915 2.544446 4.585336 4.110043 3.035827 2.271398 2.293885 1.099747 3.763624 2.873582 3.281892 2.207613 3.107796 3.425486 4.699559 4.309102 3.228000 2.631899 5.350925 2.756840 5.757518 4.848475 3.973039 3.046510 2.553656 0.000000 3.015423 2.824878 6.640836 4.980432 2.272732 3.474006 3.120002 4.081567 1.100254 3.354514 4.373342 5.402926 2.287858 5.244802 2.266143 3.327694 5.401805 5.930691 2.935431 4.245059 7.038113 6.132429 2.715090 4.299209 2.947819 4.467052 0.000000 2.785800 3.044588 6.573280 5.121506 3.483348 2.286731 4.098077 3.148258 3.354790 1.100347 5.425094 4.405833 2.288258 5.271045 3.327462 2.255531 5.960260 5.440216 4.235522 3.132433 7.704265 5.434045 4.305327 2.713604 4.465980 2.988250 4.362858 0.000000 6.640355 4.978896 3.015467 2.824874 3.120158 4.081690 2.272771 3.474012 4.373400 5.402977 1.100254 3.354509 5.244320 2.287868 5.402101 5.930981 2.266139 3.327702 7.037412 6.130221 2.935507 4.244935 2.948112 4.467305 2.715144 4.299171 4.421560 6.233140 0.000000 6.572814 5.120000 2.785819 3.044616 4.098256 3.148452 3.483347 2.286750 5.425169 4.405918 3.354791 1.100345 5.270582 2.288269 5.960555 5.440572 3.327460 2.255506 7.703646 5.431216 4.235545 3.132823 4.466315 2.988621 4.305255 2.713600 6.233161 4.482104 4.362867 0.000000 3.660615 4.663659 7.364898 5.139477 3.186697 3.799872 4.718847 5.154764 2.338123 3.420914 5.795989 6.312105 3.373099 6.023452 1.092817 2.209605 7.093214 7.350693 4.002008 5.831289 7.787286 5.779255 3.057173 4.024273 5.082323 5.736001 2.698480 4.356832 5.865609 6.826093 0.000000 3.530334 4.733953 7.331867 5.233303 3.803165 3.194529 5.156738 4.727942 3.412716 2.335626 6.321244 5.812092 3.360621 6.040868 2.209749 1.092809 7.360562 7.107802 4.652039 5.361033 8.174022 5.342384 4.037133 3.059390 5.718652 5.098050 4.359580 2.674520 6.808381 5.915524 2.699378 0.000000 7.363430 5.137301 3.659892 4.663539 4.718829 5.154754 3.186637 3.799823 5.795658 6.311810 2.338122 3.420924 6.022382 3.372873 7.093095 7.350598 1.092817 2.209622 7.785414 5.775951 4.001097 5.830997 5.082483 5.736186 3.056994 4.024122 5.865178 6.825692 2.698482 4.356827 7.815234 8.278049 0.000000 7.330342 5.231095 3.529608 4.733835 5.156711 4.727894 3.803068 3.194424 6.320908 5.811721 3.412716 2.335618 6.039750 3.360397 7.360411 7.107667 2.209771 1.092809 8.172196 5.338526 4.651286 5.360902 5.718832 5.098211 4.036893 3.059156 6.807980 5.915008 4.359595 2.674478 8.278020 7.836065 2.699407 0.000000 2.061607 3.803477 9.924077 8.334797 5.558547 5.772757 6.228294 6.424940 4.100662 4.511179 7.768560 7.997349 3.349404 8.478101 4.329923 4.558545 8.354012 8.484866 1.101624 4.044162 10.647995 9.181497 6.313513 6.607900 5.804980 6.155292 4.022365 4.770694 8.124376 8.555116 4.783820 5.175440 8.761551 9.018523 0.000000 2.135293 2.601219 8.714990 7.353218 4.537327 5.045290 4.900426 5.378640 3.217409 4.175360 6.372748 6.910384 2.652245 7.307240 4.063489 4.545335 6.873598 7.178926 1.107319 3.208982 9.347297 8.402570 5.352007 6.035781 4.283442 5.139079 2.888779 4.662812 6.668345 7.632467 4.641770 5.446100 7.160911 7.741899 1.809460 0.000000 2.128544 3.598719 8.971375 7.216681 4.436875 5.040837 5.329802 5.846223 2.869001 4.069638 6.769971 7.363173 2.851406 7.526369 3.073616 3.787172 7.609974 7.933071 1.108314 4.453478 9.515909 8.151237 4.986592 5.831750 5.009635 5.879254 2.562890 4.716661 6.944660 8.028440 3.319791 4.540449 8.042659 8.647724 1.802665 1.810901 0.000000 2.449816 2.131496 8.231769 7.247382 4.893391 4.526814 4.869327 4.505671 4.186780 3.536189 6.348102 5.944073 2.699714 6.921375 4.955300 4.638783 6.419064 6.189249 3.060886 1.104487 9.239094 8.028511 5.960806 5.469519 4.424124 3.765065 4.544476 3.342419 7.061528 6.374870 5.915633 5.378237 6.843116 6.424723 3.290011 2.874496 4.101664 0.000000 3.319332 2.140747 6.847170 6.127288 4.317695 3.551249 4.024498 3.192609 4.209102 2.989942 5.336517 4.442983 2.814661 5.646047 5.006124 4.451406 5.249333 4.733014 4.340483 1.108484 8.001859 6.778156 5.395203 4.401392 3.840744 2.264428 4.835232 2.617742 6.234917 4.736499 6.083111 5.159010 5.818167 4.878223 4.815193 4.185223 5.202066 1.802364 0.000000 3.767652 2.059076 7.385963 6.877747 4.818339 4.603261 4.213770 3.970145 4.542505 4.204980 5.464296 5.191805 3.356748 6.217310 5.694858 5.534691 5.179222 5.014282 4.208395 1.101223 8.354758 7.803253 5.902577 5.619008 3.566078 3.091622 4.775946 4.166626 6.206576 5.753236 6.686927 6.412522 5.423104 5.121767 4.687025 3.614342 5.119221 1.812805 1.804663 0.000000 8.715860 7.352192 2.135294 2.601060 4.901567 5.379675 4.537678 5.045591 6.373983 6.911529 3.217333 4.175305 7.307779 2.652208 6.875526 7.180807 4.062883 4.544823 9.348005 8.400522 1.107319 3.208237 4.285077 5.140470 5.352199 6.035900 6.669451 7.633443 2.888756 4.662817 7.163222 7.744097 4.640980 5.445469 10.420877 9.189922 9.157453 9.336502 8.219515 8.621100 0.000000 8.971099 7.214808 2.128542 3.598677 5.330483 5.846823 4.436946 5.040865 6.770501 7.363644 2.868978 4.069587 7.526057 2.851443 7.611108 7.934176 3.072906 3.786609 9.515339 8.148178 1.108315 4.452920 5.010822 5.880272 4.986390 5.831499 6.945047 8.028729 2.563063 4.716695 8.044140 8.649127 3.318793 4.539736 10.588143 9.156195 9.460773 9.171505 8.025609 8.136613 1.810908 0.000000 9.924351 8.333175 2.061616 3.803291 6.229232 6.425825 5.558718 5.772893 7.769461 7.998210 4.100613 4.511106 8.478178 3.349391 8.355667 8.486520 4.329193 4.557870 10.648017 9.178562 1.101625 4.043272 5.806467 6.156671 6.313413 6.607751 8.125118 8.555789 4.022457 4.770716 8.763624 9.020576 4.782828 5.174549 11.700495 10.420125 10.588793 10.193951 8.870553 9.279392 1.809456 1.802668 0.000000 8.234330 7.247734 2.449342 2.131488 4.871193 4.508044 4.894262 4.528130 6.350293 5.946835 4.186690 3.536791 6.923346 2.699750 6.422129 6.192713 4.954862 4.638647 9.241375 8.027959 3.059807 1.104489 4.426090 3.768042 5.961531 5.470816 7.063367 6.377675 4.544076 3.343307 6.846338 6.428695 5.914948 5.378038 10.196444 9.337987 9.174156 8.875922 7.521797 8.495197 2.873321 4.100705 3.288722 0.000000 6.850610 6.128744 3.318600 2.140760 4.026817 3.195509 4.319094 3.552968 5.339360 4.446411 4.209382 2.990357 5.648884 2.814581 5.252784 4.736899 5.006155 4.451441 8.005109 6.778767 4.339631 1.108481 3.842814 2.267812 5.396650 4.403212 6.237474 4.739920 4.835310 2.617949 5.821555 4.882377 6.083065 5.158947 8.874017 8.222134 8.029091 7.522870 6.181557 7.397879 4.184435 5.201436 4.814032 1.802357 0.000000 7.389563 6.879032 3.767366 2.059073 4.215998 3.972613 4.819489 4.604566 5.467190 5.194992 4.542617 4.205273 6.220081 3.356738 5.183024 5.018342 5.694727 5.534636 8.358273 7.803853 4.207895 1.101223 3.568306 3.094387 5.903782 5.620401 6.209202 5.756346 4.775842 4.166868 5.427077 5.126235 6.686690 6.412402 9.283187 8.623873 8.140476 8.496486 7.397820 8.446539 3.613793 5.118832 4.686350 1.812804 1.804665 0.000000 C18H24O4 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 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,5,6,7,8,13,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3/rA:46OOOOCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s1s2s9s10;s3s4s11s12;s9;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6371625 0.2025696 0.1778469 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= 82344 LenC2= 14822 LenP2D= 47717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.95D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.420531608588 -999.518910461194 -0.098378852606 -999.732139233493 -0.213228772299 -999.736647593975 -0.004508360482 -999.742531061019 -0.005883467044 -999.742690118602 -0.000159057583 -999.742702808815 -0.000012690213 -999.742707830215 -0.000005021400 -999.743388812591 -0.000680982377 -999.743389183991 -0.000000371399 -999.743389153883 0.000000030107 -999.743389417069 -0.000000263185 -999.743389429809 -0.000000012740 -999.743389430467 -0.000000000658 -999.743389430568 -0.000000000101 -999.743389430588 -0.000000000020 -999.743389431 16 9.948728777886e+02 -6.390556100540e+03 2.367836031375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420921. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.54D+02 6.29D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 8.21D+01 2.02D+00. 138 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.04D-01 4.47D-02. 138 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.09D-05 8.59D-04. 78 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.19D-08 7.27D-06. 5 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.10D-12 7.46D-08. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 7.41D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.122 10.396 186.141 0.000 -0.001 164.194 301.096 22.795 309.338 0.000 0.000 352.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5923S 2018-04-22T02:10:27.000+02:00 -18.76013 -18.76011 -18.75467 -18.75466 -9.99153 -9.99152 -9.92883 -9.92882 -9.92634 -9.92633 -9.90159 -9.90158 -9.90143 -9.90141 -9.89199 -9.89197 -9.89031 -9.89029 -9.88928 -9.88922 -9.88513 -9.88506 -0.96023 -0.95985 -0.89792 -0.89775 -0.80731 -0.78441 -0.70949 -0.65784 -0.65001 -0.64864 -0.64147 -0.61549 -0.61111 -0.60508 -0.57780 -0.55217 -0.53435 -0.49198 -0.47928 -0.47303 -0.46529 -0.46389 -0.45968 -0.45539 -0.45291 -0.44132 -0.41704 -0.39737 -0.39458 -0.39025 -0.38907 -0.38068 -0.37571 -0.37175 -0.36692 -0.36362 -0.35812 -0.34733 -0.33845 -0.32795 -0.32538 -0.32527 -0.32021 -0.31130 -0.30762 -0.30035 -0.29347 -0.28681 -0.26857 -0.26660 -0.24715 -0.24270 -0.23790 -0.22151 -0.21763 -0.21130 -0.20863 -0.20641 -0.19525 -0.18775 -0.02227 -0.00907 0.05441 0.06155 0.06498 0.06869 0.07858 0.08116 0.09480 0.09961 0.10805 0.11146 0.11445 0.11766 0.12885 0.12956 0.13729 0.13736 0.13819 0.14328 0.15113 0.15130 0.15678 0.16017 0.16371 0.16694 0.16843 0.17025 0.18096 0.18150 0.18651 0.18680 0.18901 0.19333 0.20210 0.20245 0.20538 0.21078 0.21401 0.21817 0.22207 0.22342 0.23332 0.24915 0.25589 0.25705 0.26087 0.26345 0.26936 0.27962 0.28710 0.29183 0.29954 0.30511 0.30715 0.31030 0.31299 0.31740 0.32931 0.33305 0.33859 0.33886 0.34816 0.34825 0.35273 0.36622 0.36650 0.37816 0.38504 0.39876 0.40188 0.40464 0.41000 0.41740 0.42677 0.43405 0.43833 0.44337 0.46264 0.47494 0.48547 0.49429 0.50134 0.50384 0.50602 0.51476 0.51904 0.54610 0.54611 0.56042 0.56535 0.57852 0.58753 0.59497 0.60727 0.60939 0.63017 0.64763 0.66411 0.66776 0.67152 0.70379 0.71016 0.72143 0.74413 0.74937 0.75528 0.77843 0.79133 0.79247 0.87211 0.88551 0.90701 0.91147 0.92161 0.92971 0.94715 0.94812 0.95780 0.96831 0.97773 0.98060 1.02452 1.03091 1.05220 1.05241 1.06065 1.06200 1.07239 1.08623 1.09310 1.09328 1.11688 1.11717 1.13064 1.13265 1.13972 1.15227 1.15535 1.16640 1.18198 1.18327 1.18469 1.19764 1.21707 1.23685 1.25267 1.26476 1.26946 1.27331 1.29426 1.32815 1.33182 1.36581 1.38239 1.42949 1.47322 1.47953 1.58629 1.68258 1.77407 1.79716 1.83899 1.85283 22.40689 22.49017 22.52467 22.52986 22.54543 22.54995 22.57570 22.58956 22.59994 22.63095 22.63764 22.67328 22.69817 22.71279 22.72187 22.73718 22.74054 22.74756 41.58027 41.58831 41.62007 41.62867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O 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 -0.269764 -0.291506 -0.269786 -0.291489 -0.187282 -0.184791 -0.186919 -0.184551 -0.370761 -0.371456 -0.370886 -0.371596 0.285954 0.285996 -0.224959 -0.200729 -0.224985 -0.200697 -0.538354 -0.532831 -0.538357 -0.532827 0.294633 0.258062 0.294654 0.257978 0.257530 0.257044 0.257516 0.257028 0.237551 0.235046 0.237551 0.235044 0.226599 0.226150 0.218560 0.240637 0.206398 0.228126 0.226157 0.218567 0.226597 0.240638 0.206410 0.228101 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 O O O O C C C C C C C C C C C C C C C C C C -0.269764 -0.291506 -0.269786 -0.291489 0.107351 0.073270 0.107735 0.073427 -0.113232 -0.114411 -0.113370 -0.114568 0.285954 0.285996 0.012592 0.034318 0.012566 0.034347 0.132954 0.142331 0.132964 0.142322 0.00000 -6.75932020e-05 -2.68200956e-04 1.57523222e-01 2.16121862e+02 1.03957635e+01 1.86140979e+02 2.73275712e-04 -5.62517907e-04 1.64194145e+02 -9.3930 -1.9141 -0.0009 -0.0008 -0.0005 18.1650 71.2138 73.5389 92.4316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.2133 73.5321 92.4315 103.1484 105.3894 106.2699 110.5641 116.5783 130.0501 153.7889 172.6514 184.3750 188.2728 225.4654 228.1045 272.6697 280.7555 282.8127 294.4089 313.0761 345.6881 356.3486 370.9352 413.0096 426.9691 439.4906 457.7802 489.0706 503.4502 527.2304 551.3985 634.8023 637.5089 686.7452 688.1829 712.7936 748.4700 755.9675 788.0151 806.1710 821.5503 826.8346 840.7302 862.7375 910.5132 912.2163 916.0212 923.7993 924.7532 936.1610 941.9430 945.1683 959.2876 965.0464 965.1317 970.1042 975.8594 993.7984 1005.9274 1009.2995 1022.2105 1037.0293 1058.3020 1076.3997 1079.3716 1084.5957 1090.6910 1103.7052 1111.0681 1113.0664 1114.6690 1118.5978 1119.9344 1123.2948 1151.2972 1155.2921 1155.3829 1161.3057 1181.7357 1186.8953 1190.7609 1198.8289 1203.4609 1210.8133 1216.1130 1226.7049 1244.8017 1251.5110 1263.3568 1288.9457 1294.1982 1299.0322 1316.1725 1318.7815 1416.7230 1416.7558 1426.6712 1426.7326 1456.4974 1456.6018 1461.9118 1461.9603 1476.5048 1476.5181 1486.3116 1486.4329 1574.2354 1575.7742 2952.9255 2953.0910 2960.0615 2960.1955 3041.1365 3041.1800 3056.6376 3056.8850 3072.4397 3077.6795 3082.1691 3082.5401 3086.3490 3086.4812 3095.8815 3097.0642 3102.5956 3102.6857 3112.4054 3112.4404 3157.8708 3157.9992 3190.0422 3190.1863 3.3234 3.5431 3.3630 2.9185 1.0939 1.1307 2.9736 3.4726 3.2206 2.7625 1.9135 1.1105 1.4641 3.0744 3.7378 4.3493 4.0268 4.2478 3.4753 3.3546 3.8264 4.2094 4.1548 3.3612 4.5957 3.7038 4.6546 3.1186 3.5862 5.2191 4.3320 5.1160 4.9003 1.5736 4.3736 1.7187 4.5620 3.9178 4.9617 3.8340 3.0275 3.7564 2.3827 2.7246 1.4608 1.3982 1.8309 5.1118 6.1913 2.2302 4.6223 3.8193 2.2427 2.1699 2.9036 2.2832 2.5886 2.8113 7.8331 6.7346 2.3043 1.5385 2.2524 1.9565 1.8327 2.9813 2.0481 1.8360 1.7674 1.3068 1.5560 1.5350 1.4359 1.9330 1.3930 1.4089 1.4026 1.7005 1.7350 1.5722 1.4000 1.4516 1.7719 1.4828 1.5516 1.4223 1.5778 1.7363 1.4020 1.5818 1.6363 1.7141 1.5235 1.4083 1.1249 1.1250 1.1424 1.1430 1.0586 1.0587 1.0558 1.0559 1.0503 1.0503 1.0510 1.0511 5.8689 5.8950 1.0321 1.0321 1.0353 1.0353 1.1022 1.1022 1.0966 1.0966 1.0872 1.0854 1.0887 1.0879 1.0884 1.0890 1.0891 1.0927 1.1004 1.1004 1.1026 1.1026 1.0875 1.0875 1.1092 1.1092 0.0099 0.0113 0.0169 0.0183 0.0072 0.0075 0.0214 0.0278 0.0321 0.0385 0.0336 0.0222 0.0306 0.0921 0.1146 0.1905 0.1870 0.2002 0.1775 0.1937 0.2694 0.3149 0.3368 0.3378 0.4936 0.4215 0.5747 0.4395 0.5355 0.8548 0.7760 1.2147 1.1734 0.4373 1.2204 0.5145 1.5058 1.3191 1.8153 1.4681 1.2039 1.5131 0.9923 1.1948 0.7135 0.6855 0.9051 2.5703 3.1195 1.1516 2.4163 2.0102 1.2159 1.1906 1.5935 1.2660 1.4524 1.6359 4.6700 4.0420 1.4186 0.9748 1.4863 1.3356 1.2580 2.0663 1.4355 1.3178 1.2855 0.9539 1.1391 1.1316 1.0611 1.4371 1.0879 1.1080 1.1032 1.3512 1.4276 1.3049 1.1696 1.2291 1.5120 1.2808 1.3520 1.2611 1.4405 1.6023 1.3184 1.5484 1.6148 1.7042 1.5550 1.4431 1.3303 1.3304 1.3699 1.3708 1.3231 1.3234 1.3294 1.3296 1.3490 1.3491 1.3679 1.3683 8.5693 8.6243 5.3024 5.3032 5.3445 5.3453 6.0062 6.0064 6.0365 6.0374 6.0467 6.0572 6.0933 6.0908 6.1082 6.1124 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28.2975 0.0298 13.7197 49.8269 0.0550 8 8 8 8 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 0.00 0.04 0.00 0.01 0.02 -0.08 0.00 -0.04 0.00 0.00 -0.02 -0.08 0.00 0.00 0.05 -0.01 0.01 0.05 0.00 0.00 0.05 0.01 -0.01 0.05 0.00 -0.02 0.04 -0.02 0.06 0.04 0.00 0.02 0.04 0.02 -0.06 0.04 0.00 0.03 0.00 0.00 -0.03 0.00 -0.01 0.00 0.09 -0.03 0.05 0.09 0.01 0.00 0.09 0.03 -0.05 0.09 0.01 -0.15 -0.05 -0.03 0.10 -0.16 -0.01 0.15 -0.05 0.03 -0.10 -0.16 0.01 0.00 0.06 -0.03 0.00 0.07 -0.01 0.00 0.06 0.03 0.00 0.07 0.01 -0.06 0.03 -0.02 0.10 0.03 -0.01 0.06 0.03 0.02 -0.10 0.03 -0.01 -0.03 0.12 -0.06 0.08 0.12 0.01 0.03 0.12 0.05 -0.08 0.12 0.00 -0.11 -0.08 0.00 -0.21 -0.19 0.02 -0.26 0.07 -0.03 0.10 -0.18 -0.04 0.19 -0.13 -0.03 0.08 -0.25 0.00 0.21 -0.19 -0.02 0.26 0.08 0.00 0.11 -0.08 0.03 -0.10 -0.18 0.05 -0.18 -0.13 0.03 -0.08 -0.24 0.00 0.05 -0.02 0.06 -0.03 -0.02 0.00 0.05 0.02 0.06 -0.03 0.02 -0.01 -0.10 0.01 -0.02 -0.07 0.01 -0.01 -0.10 -0.01 -0.02 -0.07 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