Gaussian 09 GINC-KIMIK2030 CBGUSER 000103547 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,17,18,16,15,14,11,9,6,8,5,10,7,3,13,12,4,2,1/CRV:5.3,6.3/rA:57OOCCCCCCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;;s5;s6;s6;s8;s9;s1s7;s2s10;s11;s14;s15;;s16s17;s17;s19;s20;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9846.inp" -scrdir="/scratch/" chk=000103547.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103547 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 17 18 19 19 19 20 20 20 21 21 21 4 12 4 13 4 5 22 23 24 7 25 26 8 9 27 28 12 29 30 10 31 32 11 33 34 13 35 36 14 37 38 39 40 41 42 15 43 44 16 45 46 18 47 18 19 48 49 50 20 51 52 21 53 54 55 56 57 1.4295 1.4274 1.4246 1.4222 1.5282 1.5262 1.0956 1.097 1.0971 1.5236 1.0969 1.0956 1.5305 1.5328 1.0959 1.0973 1.5221 1.0969 1.0947 1.5296 1.0956 1.097 1.5325 1.0972 1.0971 1.5226 1.0963 1.0972 1.5322 1.0973 1.0952 1.0946 1.0963 1.096 1.0959 1.5328 1.0961 1.0968 1.5018 1.0966 1.0971 1.3413 1.0872 1.5012 1.53 1.0964 1.0965 1.0872 1.5288 1.0975 1.0976 1.5203 1.0964 1.0962 1.0947 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 4 4 4 4 4 5 5 22 1 1 1 2 2 3 3 3 3 7 7 25 8 8 8 9 9 27 5 5 5 12 12 29 6 6 6 10 10 31 6 6 6 11 11 33 8 8 8 13 13 35 9 9 9 14 14 37 1 1 1 7 7 39 2 2 2 10 10 41 11 11 11 15 15 43 14 14 14 16 16 45 15 15 18 18 18 18 19 19 48 16 16 17 17 17 17 20 20 51 19 19 19 21 21 53 20 20 20 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 5 22 23 22 23 23 2 3 24 3 24 24 7 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 7 39 40 39 40 40 10 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 18 47 47 19 48 49 48 49 49 17 50 50 20 51 52 51 52 52 21 53 54 53 54 54 55 56 57 56 57 57 113.4275 111.5041 111.3633 110.5761 109.0622 109.3932 108.2772 108.0807 112.5237 110.8621 107.2178 109.6109 109.1547 107.2961 110.3313 109.6696 110.0972 109.5315 110.105 107.0458 113.454 109.7164 109.0771 110.0294 108.1518 106.135 110.651 108.6098 110.4558 109.0984 110.3989 107.5451 113.2873 109.7174 109.0544 108.6216 109.0995 106.8584 115.9387 108.778 108.3346 108.2542 108.8791 106.2346 113.8543 109.4584 108.3082 108.755 109.0163 107.2438 113.3243 108.3344 109.0715 108.9521 110.7106 106.1724 111.1742 107.6031 109.6067 109.7774 111.2428 107.2928 108.6691 109.7611 110.1196 109.2869 110.0698 108.9212 113.3015 110.1588 109.2954 108.3308 108.7568 106.7804 113.2491 108.8662 109.1029 108.2296 110.72 106.4275 123.7157 116.7357 119.5465 111.2476 110.5714 108.5867 109.5789 109.8512 106.9018 123.7789 119.4436 116.7749 111.266 109.8885 109.6554 109.5524 109.4153 106.964 111.5078 109.8808 109.8329 109.0511 109.2637 107.2012 110.9896 111.0124 110.2628 108.3132 108.0836 108.073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 4 13 13 13 4 4 4 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 11 11 11 43 43 43 44 44 44 14 14 45 45 46 46 15 15 47 47 19 19 48 48 49 49 18 18 18 48 48 48 49 49 49 17 17 17 51 51 51 52 52 52 19 19 19 53 53 53 54 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 12 12 12 4 4 4 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 3 24 7 39 40 1 3 24 10 41 42 1 2 24 1 2 24 1 2 24 7 25 26 7 25 26 7 25 26 12 29 30 12 29 30 12 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 1 39 40 1 39 40 1 39 40 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 2 41 42 2 41 42 2 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 18 47 18 47 18 47 17 50 17 50 16 50 16 50 16 50 20 51 52 20 51 52 20 51 52 21 53 54 21 53 54 21 53 54 55 56 57 55 56 57 55 56 57 64.5131 -58.6403 -175.4609 59.8205 -179.9416 -63.5776 76.1516 -159.9981 -42.7479 -179.2856 61.2525 -58.6522 53.8676 -70.9504 170.64 175.7166 50.8985 -67.511 -65.5684 169.6136 51.204 -51.2065 69.5292 -172.9369 -173.7389 -53.0032 64.5307 68.6951 -170.5693 -53.0353 51.7623 -67.9641 174.3194 -69.056 171.2176 53.5011 173.488 53.7616 -63.9549 -177.1311 61.2986 -55.4267 59.3589 -62.2114 -178.9367 -56.5092 -178.0795 65.1951 -56.4109 65.8166 -179.1118 66.9277 -170.8448 -55.7732 -177.5539 -55.3263 59.7453 -55.5846 -174.5271 66.8726 63.8479 -55.0946 -173.6949 -178.1748 62.8827 -55.7176 176.5203 54.5775 -62.0417 -61.2968 176.7603 60.1412 54.8412 -67.1017 176.2791 -57.7796 -178.8091 66.0382 179.7161 58.6866 -56.4661 64.6341 -56.3954 -171.5481 60.821 -179.4212 -59.8431 -176.8482 -57.0904 62.4876 -60.2227 59.5351 179.1132 -179.8027 58.6707 -58.354 -59.1221 179.3514 62.3266 57.2801 -64.2465 178.7287 -60.864 178.6978 62.9365 61.6825 -58.7557 -174.517 177.3854 56.9472 -58.8141 117.508 -63.0255 -121.6929 57.7736 -5.4025 174.0639 179.8125 -0.7911 0.3602 179.7566 -119.1318 61.457 2.8711 -176.5401 119.8607 -59.5505 178.6199 -59.8664 57.4361 56.043 177.5567 -65.1409 -61.117 60.3967 177.6992 -178.4052 -57.3692 60.3231 59.8854 -179.0786 -61.3864 -57.081 63.955 -178.3528 -60.1783 60.3446 -179.9161 178.303 -61.1742 58.5652 61.4241 -178.053 -58.3137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 331 342 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 17052 LenP2D= 51086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.71D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00262 0.00348 0.00358 0.00372 0.00386 0.00398 0.00446 0.00498 0.00576 0.00668 0.00709 0.00736 0.00809 0.01270 0.01368 0.01611 0.01636 0.02145 0.02749 0.02926 0.03048 0.03327 0.03386 0.03455 0.03513 0.03536 0.03554 0.03580 0.04075 0.04220 0.04295 0.04426 0.04766 0.04784 0.04804 0.04822 0.04842 0.04853 0.04868 0.04896 0.04974 0.05116 0.05153 0.05287 0.05472 0.05543 0.05575 0.05624 0.05702 0.05894 0.06007 0.06144 0.07346 0.07773 0.07917 0.07954 0.08150 0.08344 0.08377 0.08422 0.08455 0.08543 0.08593 0.08625 0.08705 0.08794 0.09126 0.09454 0.09497 0.11145 0.11592 0.11792 0.12202 0.12239 0.12262 0.12298 0.12343 0.12406 0.12503 0.12645 0.12907 0.12951 0.13267 0.13837 0.14646 0.15966 0.15998 0.16001 0.16005 0.16057 0.16372 0.19216 0.21206 0.21865 0.21906 0.21934 0.21955 0.21959 0.21979 0.22005 0.22047 0.22220 0.22362 0.22874 0.24907 0.28008 0.28424 0.28907 0.29160 0.29264 0.29310 0.29337 0.29436 0.29536 0.29644 0.29776 0.30010 0.30045 0.30474 0.31312 0.31640 0.32243 0.33428 0.33958 0.33977 0.33983 0.33992 0.33994 0.33999 0.34006 0.34013 0.34018 0.34022 0.34029 0.34035 0.34046 0.34052 0.34068 0.34079 0.34095 0.34105 0.34117 0.34133 0.34140 0.34152 0.34165 0.34186 0.34205 0.34228 0.34259 0.34270 0.34281 0.34302 0.34423 0.34487 0.34656 0.35028 0.35141 0.35982 0.39912 0.41541 0.41901 0.57675 0.78847 RFO step: Lambda=-2.34038487D-08. 1 2 3 0.00154543 0.00000220 0.00000000 0.00000090 0.00000001 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 2.77489 2.80509 2.75571 2.79676 2.90384 2.92265 2.08763 2.09178 2.09613 2.92415 2.09238 2.09026 2.91979 2.92966 2.09592 2.09809 2.90738 2.09341 2.09262 2.91948 2.09047 2.09946 2.92956 2.09749 2.09802 2.89472 2.09696 2.09440 2.91926 2.09767 2.09239 2.08332 2.09666 2.10142 2.09529 2.93794 2.09532 2.09711 2.86430 2.09932 2.09477 2.56822 2.08571 2.86203 2.93389 2.09440 2.10167 2.08405 2.92125 2.09748 2.09471 2.91765 2.09671 2.09670 2.09096 2.09069 2.08932 1.96978 1.98138 1.94186 1.89627 1.88137 1.94129 1.91581 1.88536 1.95264 1.95997 1.79630 1.86725 1.92670 1.96253 1.92197 1.90436 1.92040 1.90923 1.93127 1.87583 1.99355 1.90340 1.90150 1.91668 1.89470 1.84838 1.91733 1.91785 1.93386 1.90715 1.90814 1.87896 1.96559 1.92529 1.90815 1.89084 1.90920 1.86179 2.01196 1.89688 1.89688 1.89706 1.89903 1.85586 1.97898 1.91667 1.91248 1.89023 1.89735 1.86449 1.99061 1.89530 1.92145 1.89556 1.90729 1.84802 1.94602 1.81920 1.90559 1.95890 1.92384 1.90713 1.87961 1.89919 1.90837 1.93904 1.94374 1.89333 1.97812 1.91841 1.90655 1.89796 1.90143 1.85743 1.97883 1.88863 1.91317 1.90325 1.91393 1.86224 2.19277 2.01973 2.07068 1.97504 1.91420 1.91416 1.90884 1.88514 1.86294 2.18719 2.07139 2.02453 1.96952 1.90841 1.90428 1.90759 1.91433 1.85627 1.97028 1.90487 1.90518 1.91255 1.91294 1.85440 1.93661 1.93621 1.94707 1.87755 1.88150 1.88215 1.13935 -0.96073 -3.07539 0.99702 3.11410 -1.13294 1.12517 -3.00464 -0.86406 -3.04185 1.13781 -0.92737 0.92966 -1.21918 2.94593 3.07250 0.92366 -1.19442 -1.17171 2.96264 0.84456 -0.93346 1.16228 -3.06688 -3.05020 -0.95446 1.09957 1.14746 -3.03998 -0.98595 0.96237 -1.13638 3.07257 -1.13043 3.05401 0.97978 3.08935 0.99060 -1.08363 -3.08947 1.07881 -0.96327 1.04209 -1.07281 -3.11489 -0.96780 -3.08270 1.15840 -1.04597 1.08795 3.10072 1.09846 -3.05081 -1.03804 3.11180 -1.03746 0.97531 -0.99174 -3.02539 1.12766 1.11348 -0.92017 -3.05031 -3.11737 1.13217 -0.99797 -3.09642 1.06967 -0.97321 -0.96198 -3.07908 1.16122 1.06116 -1.05594 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-0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00003 -0.00018 -0.00003 -0.00004 0.00002 0.00018 0.00017 0.00027 0.00060 0.00049 0.00051 0.00006 0.00013 0.00014 0.00007 0.00014 0.00015 0.00008 0.00015 0.00016 -0.00005 -0.00013 -0.00012 -0.00004 -0.00012 -0.00010 -0.00008 -0.00016 -0.00014 0.00002 -0.00005 -0.00007 0.00013 0.00007 0.00004 0.00009 0.00002 0.00000 -0.00053 -0.00049 -0.00048 -0.00050 -0.00047 -0.00045 -0.00043 -0.00040 -0.00038 0.00043 0.00055 0.00059 0.00040 0.00052 0.00056 0.00034 0.00046 0.00050 0.00002 0.00001 0.00003 0.00007 0.00006 0.00007 0.00007 0.00006 0.00008 -0.00066 -0.00059 -0.00058 -0.00074 -0.00067 -0.00066 -0.00077 -0.00070 -0.00069 0.00115 0.00101 0.00105 0.00096 0.00082 0.00086 0.00096 0.00082 0.00086 -0.00028 -0.00016 -0.00027 -0.00033 -0.00021 -0.00033 -0.00034 -0.00022 -0.00033 -0.00013 -0.00004 -0.00004 0.00000 0.00008 0.00009 -0.00004 0.00004 0.00005 0.00090 0.00080 0.00083 0.00080 0.00070 0.00073 0.00075 0.00065 0.00068 0.00124 0.00112 0.00129 0.00117 0.00127 0.00114 -0.00001 -0.00012 0.00012 0.00001 -0.00133 -0.00123 -0.00131 -0.00121 -0.00139 -0.00129 -0.00009 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00004 -0.00006 -0.00005 -0.00014 -0.00014 -0.00016 -0.00013 -0.00013 -0.00015 -0.00012 -0.00013 -0.00014 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 2.77487 2.80505 2.75583 2.79665 2.90385 2.92268 2.08763 2.09178 2.09611 2.92418 2.09238 2.09025 2.91978 2.92968 2.09596 2.09808 2.90741 2.09341 2.09263 2.91947 2.09047 2.09947 2.92951 2.09750 2.09802 2.89472 2.09697 2.09440 2.91926 2.09767 2.09240 2.08332 2.09665 2.10144 2.09532 2.93789 2.09533 2.09712 2.86431 2.09934 2.09477 2.56823 2.08572 2.86202 2.93387 2.09442 2.10168 2.08406 2.92124 2.09748 2.09472 2.91764 2.09671 2.09670 2.09096 2.09069 2.08932 1.96977 1.98129 1.94181 1.89627 1.88137 1.94132 1.91582 1.88537 1.95259 1.96000 1.79629 1.86724 1.92664 1.96265 1.92197 1.90428 1.92045 1.90920 1.93130 1.87586 1.99371 1.90332 1.90149 1.91662 1.89470 1.84836 1.91731 1.91786 1.93387 1.90721 1.90808 1.87897 1.96555 1.92523 1.90826 1.89087 1.90920 1.86175 2.01194 1.89702 1.89678 1.89708 1.89897 1.85588 1.97899 1.91666 1.91249 1.89019 1.89740 1.86448 1.99059 1.89537 1.92142 1.89564 1.90724 1.84797 1.94605 1.81921 1.90562 1.95887 1.92377 1.90717 1.87969 1.89923 1.90837 1.93907 1.94362 1.89328 1.97816 1.91834 1.90663 1.89791 1.90143 1.85741 1.97887 1.88860 1.91318 1.90332 1.91385 1.86222 2.19271 2.01981 2.07066 1.97507 1.91420 1.91417 1.90884 1.88516 1.86288 2.18721 2.07138 2.02451 1.96953 1.90841 1.90429 1.90758 1.91432 1.85627 1.97028 1.90486 1.90518 1.91255 1.91295 1.85440 1.93661 1.93620 1.94707 1.87754 1.88150 1.88216 1.13929 -0.96076 -3.07557 0.99700 3.11406 -1.13291 1.12536 -3.00447 -0.86379 -3.04125 1.13830 -0.92685 0.92972 -1.21905 2.94607 3.07257 0.92379 -1.19427 -1.17163 2.96279 0.84472 -0.93352 1.16214 -3.06699 -3.05023 -0.95458 1.09947 1.14738 -3.04015 -0.98610 0.96239 -1.13643 3.07250 -1.13029 3.05408 0.97982 3.08944 0.99063 -1.08363 -3.09000 1.07832 -0.96375 1.04159 -1.07328 -3.11534 -0.96823 -3.08310 1.15802 -1.04554 1.08850 3.10131 1.09885 -3.05029 -1.03748 3.11214 -1.03700 0.97581 -0.99172 -3.02538 1.12768 1.11355 -0.92011 -3.05023 -3.11730 1.13223 -0.99789 -3.09708 1.06908 -0.97379 -0.96272 -3.07975 1.16056 1.06039 -1.05663 -3.09951 -1.04697 3.11982 1.10401 3.10221 0.98580 -1.03000 1.08819 -1.02821 -3.04402 1.13128 -3.07353 -0.96093 -3.02008 -0.94171 1.17089 -1.00042 1.07795 -3.09263 -3.06565 1.08990 -0.94199 -0.94940 -3.07704 1.17426 1.05889 -1.06875 -3.10064 -1.14675 3.02276 0.99820 0.99226 -1.12141 3.13721 3.00987 0.89620 -1.12836 2.18110 -0.96426 -1.99671 1.14112 0.03652 -3.10884 3.12302 -0.00456 -0.01471 3.14090 -2.09800 1.02991 0.03857 -3.11671 2.07904 -1.07623 -3.09892 -0.97196 1.05163 1.04471 -3.11151 -1.08792 -0.97639 1.15057 -3.10903 -3.13426 -1.00297 1.01690 1.02150 -3.13040 -1.11053 -1.00727 1.12402 -3.13929 -1.04645 1.03962 3.13845 3.10978 -1.08734 1.01149 1.08121 -3.11591 -1.01708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.006312 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.842918e-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 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 17 18 19 19 19 20 20 20 21 21 21 4 12 4 13 4 5 22 23 24 7 25 26 8 9 27 28 12 29 30 10 31 32 11 33 34 13 35 36 14 37 38 39 40 41 42 15 43 44 16 45 46 18 47 18 19 48 49 50 20 51 52 21 53 54 55 56 57 1.4684 1.4844 1.4583 1.48 1.5366 1.5466 1.1047 1.1069 1.1092 1.5474 1.1072 1.1061 1.5451 1.5503 1.1091 1.1103 1.5385 1.1078 1.1074 1.5449 1.1062 1.111 1.5503 1.1099 1.1102 1.5318 1.1097 1.1083 1.5448 1.11 1.1072 1.1024 1.1095 1.112 1.1088 1.5547 1.1088 1.1097 1.5157 1.1109 1.1085 1.359 1.1037 1.5145 1.5525 1.1083 1.1122 1.1028 1.5459 1.1099 1.1085 1.544 1.1095 1.1095 1.1065 1.1063 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 4 4 4 4 4 5 5 22 1 1 1 2 2 3 3 3 3 7 7 25 8 8 8 9 9 27 5 5 5 12 12 29 6 6 6 10 10 31 6 6 6 11 11 33 8 8 8 13 13 35 9 9 9 14 14 37 1 1 1 7 7 39 2 2 2 10 10 41 11 11 11 15 15 43 14 14 14 16 16 45 15 15 18 18 18 18 19 19 48 16 16 17 17 17 17 20 20 51 19 19 19 21 21 53 20 20 20 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 5 22 23 22 23 23 2 3 24 3 24 24 7 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 7 39 40 39 40 40 10 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 18 47 47 19 48 49 48 49 49 17 50 50 20 51 52 51 52 52 21 53 54 53 54 54 55 56 57 56 57 57 112.8601 113.5249 111.2606 108.6483 107.7944 111.2275 109.7678 108.0231 111.8783 112.2982 102.9206 106.9853 110.3918 112.4448 110.121 109.112 110.0311 109.3906 110.6537 107.4772 114.2221 109.0566 108.9477 109.8175 108.5583 105.9044 109.8551 109.8845 110.8022 109.2718 109.3283 107.6566 112.6203 110.3112 109.3291 108.3373 109.3892 106.6729 115.2766 108.6833 108.6831 108.6933 108.8062 106.333 113.3875 109.8172 109.577 108.3024 108.7101 106.8273 114.0533 108.5929 110.0908 108.6074 109.2794 105.8836 111.4987 104.2325 109.1823 112.2364 110.2276 109.2706 107.6935 108.8157 109.3413 111.0986 111.3679 108.4795 113.3379 109.9168 109.237 108.7453 108.944 106.4227 113.3786 108.2104 109.6167 109.048 109.66 106.6985 125.6366 115.7217 118.6414 113.1613 109.6758 109.6734 109.3682 108.0104 106.7385 125.3166 118.6819 115.9969 112.8453 109.344 109.1072 109.2968 109.6829 106.3563 112.8887 109.141 109.1589 109.581 109.6031 106.2494 110.9599 110.9364 111.5588 107.5756 107.8018 107.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 4 13 13 13 4 4 4 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 11 11 11 43 43 43 44 44 44 14 14 45 45 46 46 15 15 47 47 19 19 48 48 49 49 18 18 18 48 48 48 49 49 49 17 17 17 51 51 51 52 52 52 19 19 19 53 53 53 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 12 12 12 4 4 4 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 3 24 7 39 40 1 3 24 10 41 42 1 2 24 1 2 24 1 2 24 7 25 26 7 25 26 7 25 26 12 29 30 12 29 30 12 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 1 39 40 1 39 40 1 39 40 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 2 41 42 2 41 42 2 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 18 47 18 47 18 47 17 50 17 50 16 50 16 50 16 50 20 51 52 20 51 52 20 51 52 21 53 54 21 53 54 21 53 54 55 56 57 55 56 57 55 56 65.2801 -55.0458 -176.2071 57.1252 178.4247 -64.9126 64.4677 -172.1529 -49.5072 -174.2854 65.1919 -53.1342 53.2655 -69.8539 168.7891 176.0411 52.9217 -68.4353 -67.1339 169.7467 48.3897 -53.4835 66.5935 -175.7192 -174.7634 -54.6863 63.001 65.7447 -174.1783 -56.491 55.1397 -65.1097 176.0454 -64.7687 174.9819 56.137 177.0067 56.7573 -62.0876 -177.0138 61.8114 -55.1914 59.7074 -61.4674 -178.4702 -55.4509 -176.6257 66.3715 -59.9296 62.3351 177.6583 62.9369 -174.7984 -59.4752 178.2932 -59.4422 55.881 -56.8225 -173.3422 64.61 63.7978 -52.7219 -174.7697 -178.6119 64.8684 -57.1795 -177.4118 61.2876 -55.761 -55.1176 -176.4183 66.5331 60.7999 -60.5008 -177.5494 -60.0524 178.6947 63.195 177.6883 56.4355 -59.0643 62.2938 -58.959 -174.4587 64.834 -176.091 -55.0414 -173.0187 -53.9437 67.1059 -57.3004 61.7746 -177.1758 -175.6409 62.4489 -53.9699 -54.3961 -176.3063 67.2749 60.6726 -61.2376 -177.6564 -65.7556 173.1457 57.1454 56.8063 -64.2924 179.7072 172.4096 51.3109 -64.6895 124.8969 -55.3119 -114.4769 65.3143 2.0198 -178.189 178.9364 -0.2545 -0.8493 179.9598 -120.1302 59.0801 2.2849 -178.5049 119.1999 -61.5899 -177.5501 -55.6835 60.2593 59.8637 -178.2698 -62.3269 -55.9408 65.9258 -178.1314 -179.5717 -57.4579 58.2733 58.5352 -179.351 -63.6199 -57.7051 64.4088 -179.8601 -59.9618 59.5613 179.8157 178.1719 -62.305 57.9494 61.9435 -178.5335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 57 H 1S 2S 1 0.2587 0.2270 0.3544 0.4940 -129.6395 -133.4620 -132.1972 -2.6450 -3.7938 -4.7458 2.1267 -1.6958 -0.4309 -2.6450 -3.7938 -4.7458 -66.0379 3.7743 -0.5299 3.5712 -8.8429 -4.5367 -3.9766 -4.1347 21.3882 6.8106 -7383.6487 -5045.8512 -681.0073 146.5756 -34.6622 43.8537 -74.1095 3.6892 22.0717 -2078.4258 -1342.2832 -965.5854 -44.5866 -66.1821 15.8659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,16,15,14,11,9,6,8,5,10,7,3,13,12,4,2,1/CRV:5.3,6.3/rA:57OOCCCCCCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;;s5;s6;s6;s8;s9;s1s7;s2s10;s11;s14;s15;;s16s17;s17;s19;s20;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2616500 0.1685684 0.1110144 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= 271 271 271 271 271 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 16925 LenP2D= 50629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.94D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -894.242114076542 -894.416312354689 -0.174198278147 -894.793320572360 -0.377008217671 -894.795008225492 -0.001687653132 -894.800535425047 -0.005527199555 -894.800746430638 -0.000211005591 -894.800789856204 -0.000043425566 -894.801006377363 -0.000216521159 -894.801006115816 0.000000261547 -894.801006831840 -0.000000716024 -894.801006894345 -0.000000062505 -894.801006912382 -0.000000018037 -894.801006914036 -0.000000001654 -894.801006914089 -0.000000000053 -894.801006914082 0.000000000006 -894.801006914 15 8.913133845705e+02 -5.633608945017e+03 2.071486808118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737728. IVT= 260620 IEndB= 260620 NGot= 939524096 MDV= 143118821 LenX= 143118821 LenY= 143038856 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01794574e-01 8.92978210e-02 1.39438052e-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 47 48 49 50 51 52 53 54 55 56 57 8 8 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 1 1 1 1 1 -0.024810391 -0.018385358 -0.013287767 0.021348199 0.007276393 0.013032562 0.005494154 0.004758756 0.004847042 0.007386076 -0.016142959 0.022793127 0.004390553 0.004814869 0.003318774 0.000766106 -0.002276243 -0.001544815 0.005099628 -0.001653777 -0.000246257 0.000431404 -0.000380060 0.000608472 -0.001212150 0.003145762 -0.001430379 0.002122073 0.002285658 0.001151389 -0.003344789 0.000272125 0.001971694 0.019391042 0.009579820 -0.010204982 -0.019180248 0.016992089 -0.007488866 -0.000365894 -0.002073949 -0.001647397 0.001336049 -0.000062424 0.002825066 -0.003859723 0.011736712 0.003744528 -0.000538390 0.008824252 0.000622458 0.001179580 -0.011142741 -0.004336805 -0.001659869 -0.007609302 -0.002678587 0.003434166 0.003562337 0.001104865 0.004391642 -0.004996112 -0.000711037 -0.005223189 0.000541463 0.004887768 -0.003049427 -0.006493934 -0.001151423 -0.008357436 -0.006055220 -0.007043561 -0.001131196 0.007133240 0.001108231 0.005044848 -0.001669655 0.004651822 -0.000008271 0.001535159 0.008264155 -0.008001591 0.001057518 -0.001828803 0.001476814 -0.007066854 -0.002906831 0.006001723 0.003922445 -0.003785322 0.006110327 -0.001972719 0.001454262 0.001094063 -0.001905146 -0.008805503 -0.001631612 -0.001240150 -0.008015039 -0.002497139 0.008137000 0.000947829 -0.008016767 0.000456354 -0.002056359 -0.001514759 0.000281813 0.007626322 0.004884214 0.004891205 -0.004284173 0.004387592 -0.006141289 -0.000063101 -0.003426506 -0.003745236 -0.005698628 0.000367758 0.009638609 0.002096857 -0.007653967 -0.007597263 0.003837427 -0.001701111 -0.003168081 -0.009128980 -0.004985959 -0.004985883 0.003845284 -0.003787380 0.006914027 0.002404148 0.000123635 0.003424500 0.008886486 0.005006771 0.003268659 -0.004508978 -0.004312455 -0.007598586 0.004589091 -0.004115224 -0.004204151 0.004352224 0.001099301 -0.004193836 -0.009085115 0.004073545 0.007275592 -0.004535387 0.003727909 0.005373877 -0.003560871 0.000465439 0.002374558 0.006171021 -0.005586079 -0.005055055 0.003389968 -0.002816845 -0.002174638 -0.007453307 0.004570353 0.004783675 -0.003211389 0.002033591 0.001864232 0.006753552 0.005549811 -0.006132074 -0.000586764 0.024810391 0.006509221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.817170719178 -894.817191631858 -0.000020912680 -894.817191586515 0.000000045343 -894.817191704129 -0.000000117614 -894.817191713207 -0.000000009078 -894.817191714450 -0.000000001243 -894.817191714495 -0.000000000045 -894.817191714465 0.000000000030 -894.817191714 8 8.899316436019e+02 -5.586915330949e+03 2.049061472759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737728. IVT= 260620 IEndB= 260620 NGot= 939524096 MDV= 143118821 LenX= 143118821 LenY= 143038856 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755988 -18.753951 -9.982834 -9.931935 -9.931546 -9.891655 -9.891222 -9.890841 -9.890158 -9.889959 -9.889450 -9.888972 -9.888003 -9.887418 -9.886110 -9.883835 -9.881914 -9.880856 -9.879116 -9.878772 -9.878054 -0.952317 -0.896048 -0.732148 -0.724316 -0.718480 -0.709914 -0.693752 -0.679063 -0.664139 -0.637083 -0.612711 -0.582386 -0.571859 -0.562498 -0.554167 -0.527943 -0.515274 -0.510065 -0.488833 -0.486019 -0.482308 -0.446784 -0.438682 -0.419116 -0.413726 -0.403749 -0.401815 -0.396354 -0.391287 -0.387126 -0.378275 -0.372614 -0.371481 -0.368334 -0.360445 -0.356758 -0.348639 -0.341620 -0.331233 -0.327989 -0.323377 -0.319502 -0.315293 -0.309374 -0.302595 -0.295713 -0.293725 -0.292275 -0.288389 -0.284438 -0.281837 -0.280177 -0.275444 -0.274574 -0.269598 -0.264493 -0.260474 -0.257448 -0.237568 -0.209270 -0.204190 -0.201666 -0.008213 0.057782 0.065415 0.078759 0.081654 0.084707 0.090874 0.095812 0.098151 0.105435 0.107309 0.113881 0.118523 0.121999 0.123253 0.132228 0.133514 0.141552 0.142385 0.144379 0.147016 0.149950 0.153027 0.156096 0.157394 0.162744 0.167614 0.170276 0.173395 0.174123 0.175674 0.181025 0.183046 0.183638 0.187585 0.190721 0.191354 0.195500 0.197299 0.200407 0.204091 0.210348 0.210912 0.216148 0.218374 0.220581 0.224924 0.227265 0.228237 0.235608 0.241629 0.244397 0.250509 0.252350 0.255333 0.258875 0.274562 0.277750 0.280767 0.283256 0.286302 0.292569 0.299659 0.300922 0.311274 0.313765 0.319826 0.322627 0.329572 0.333016 0.337169 0.340170 0.342726 0.348458 0.355613 0.362783 0.366271 0.367897 0.377923 0.387538 0.393746 0.398760 0.404801 0.413419 0.419134 0.423551 0.426311 0.427686 0.441408 0.444624 0.448233 0.450243 0.456790 0.470137 0.477379 0.479662 0.484185 0.493421 0.501160 0.504080 0.508215 0.520034 0.530293 0.542383 0.557134 0.570119 0.572649 0.600177 0.605396 0.611590 0.638156 0.649696 0.671539 0.682025 0.694564 0.769138 0.772176 0.825884 0.847245 0.854113 0.863378 0.876620 0.883475 0.894075 0.903544 0.920220 0.925359 0.938627 0.955359 0.969514 0.972267 0.978192 0.988584 1.002246 1.009709 1.014950 1.022223 1.023888 1.030081 1.040316 1.051923 1.067648 1.072059 1.078273 1.084714 1.095688 1.106539 1.107983 1.121592 1.128413 1.141033 1.147480 1.156755 1.162233 1.169159 1.178781 1.183822 1.194664 1.209374 1.211879 1.229279 1.236786 1.244865 1.254359 1.286341 1.301930 1.315574 1.326457 1.352845 1.361734 1.371583 1.409937 1.446603 1.453588 1.469478 1.496098 1.702384 1.839150 22.428056 22.448584 22.496699 22.527650 22.541582 22.557983 22.591520 22.601244 22.611262 22.631632 22.657890 22.664294 22.671926 22.672903 22.683393 22.688036 22.694120 22.697754 22.745932 41.532102 41.575615 29.117307 29.117470 15.961081 15.959018 15.959032 15.956551 15.958219 15.957363 15.957494 15.955211 15.957404 15.957654 15.958973 15.957219 15.958480 15.958493 15.958615 15.958264 15.958056 15.957741 15.958277 2.346519 2.635046 1.361485 1.382086 1.421250 1.380208 1.447169 1.492278 1.450812 1.480156 1.487334 1.509523 1.493967 1.567075 1.442373 1.439098 1.311143 1.232749 1.365853 1.263106 1.148984 1.190007 1.328778 0.897481 1.037033 1.055709 0.982473 1.074507 1.078682 1.135416 1.099883 1.232280 1.076059 1.106995 1.156441 1.153498 1.078138 1.179041 1.135169 1.267779 1.278813 1.417663 1.252241 1.316145 1.183747 1.190622 1.509986 1.217943 1.234884 1.215892 1.183389 1.301922 1.388829 1.077191 1.308184 1.282277 1.242300 1.246014 2.050275 2.205237 2.293679 1.207083 1.371783 1.398001 1.667016 1.494279 1.194049 0.993988 1.028785 0.991961 1.138668 1.010316 1.090229 1.174999 1.331016 1.128805 1.095834 1.065441 1.422049 1.059144 1.100009 1.241598 1.119631 1.123065 1.173481 1.439491 1.303257 1.125669 1.319253 1.318685 1.226673 1.257992 1.269838 1.091733 1.126766 1.274813 1.187178 1.315373 1.335603 1.231487 1.327442 1.303187 1.257371 1.360218 1.397167 1.274578 1.292944 1.350481 1.357321 1.440698 1.372752 1.416940 1.487692 1.524778 1.555010 1.440257 1.427989 1.565623 1.183798 1.333930 1.400935 1.306300 1.483399 1.386886 1.150143 1.418498 1.304563 1.370000 1.451708 1.605462 1.657876 1.682823 1.567619 1.600559 1.443033 1.760195 1.664126 1.601198 1.746275 1.846562 1.645970 1.514556 1.900629 1.679279 1.999652 1.933887 1.642404 1.891846 2.290566 1.805207 2.099203 2.468089 2.119034 1.879400 2.427912 2.187321 1.853986 1.961647 2.190033 2.243464 1.993660 2.248774 2.062482 2.482636 2.175787 1.904541 1.903947 1.884987 2.058363 1.803381 1.729972 1.869724 1.815936 2.534316 1.912705 1.856945 2.160873 1.985510 2.225191 2.734188 2.841954 2.879840 2.730563 2.955997 3.000174 2.834464 2.764353 3.005178 2.912688 3.020805 2.994619 2.933291 3.002348 2.966919 3.000950 3.010520 2.987753 2.982907 2.972378 2.849707 3.003753 2.784271 2.950272 2.651991 2.848876 2.614524 2.589174 2.625844 2.607392 2.613967 2.624002 2.670944 2.639129 2.692992 2.714196 2.678159 2.703589 2.769641 2.735541 2.712981 2.777848 2.622736 2.768893 2.775978 2.753654 2.832118 2.764677 2.720141 2.730074 2.745849 2.821264 2.771669 2.783984 2.893690 2.813272 2.882610 2.789149 2.913641 5.230420 5.182542 57.404910 57.406639 57.416790 57.413577 57.407694 57.412111 57.406389 57.406881 57.404455 57.402477 57.388744 57.388086 57.384627 57.379527 57.377929 57.381363 57.377848 57.371899 57.393577 105.844729 105.848119 8.899316436019D+02 PT7192S 2017-07-29T17:09:36.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13228 0.85946 0.93995 0.88383 1.13703 1.25453 1.06501 0.29355 0.42192 0.23297 1.13228 0.85943 0.93649 0.91163 1.08718 1.07140 1.29705 0.25970 0.25457 0.45235 1.17422 0.81418 0.72560 0.61214 0.87040 0.91715 0.90645 0.05826 0.18364 0.18220 1.17447 0.81400 0.76217 0.49193 0.96204 0.77548 0.77848 0.09241 0.07010 0.06976 1.17423 0.81425 0.72394 0.60471 0.88521 0.92130 0.87780 0.14517 0.18254 0.09346 1.17426 0.81422 0.72393 0.61324 0.89782 0.86673 0.91063 0.14728 0.06524 0.17652 1.17423 0.81423 0.72573 0.59804 0.89377 0.92385 0.87336 0.13072 0.19087 0.07169 1.17424 0.81424 0.72529 0.59760 0.90789 0.86740 0.90589 0.16478 0.04210 0.17700 1.17427 0.81419 0.72359 0.62253 0.86559 0.90075 0.90318 0.07434 0.16926 0.17533 1.17424 0.81416 0.72526 0.61183 0.90334 0.86160 0.91843 0.16601 0.05183 0.18766 1.17425 0.81424 0.72442 0.61381 0.87653 0.92868 0.87192 0.08332 0.19024 0.09505 1.17432 0.81417 0.74471 0.59366 0.77497 0.91709 0.93152 0.05048 0.16969 0.15862 1.17433 0.81412 0.74553 0.59824 0.75148 0.92521 0.94366 0.03809 0.10163 0.17777 1.17427 0.81423 0.72590 0.60903 0.86891 0.92056 0.88245 0.07746 0.21472 0.11215 1.17424 0.81417 0.72540 0.64710 0.88058 0.88414 0.92354 0.10996 0.13033 0.20224 1.17444 0.81404 0.75649 0.46990 0.84983 0.89877 0.84695 0.14183 0.09025 0.16054 1.17423 0.81413 0.72697 0.63905 0.88163 0.88725 0.92290 0.10266 0.11193 0.20315 1.17444 0.81403 0.75601 0.46441 0.85224 0.89860 0.84557 0.14883 0.09965 0.14755 1.17429 0.81423 0.72841 0.58830 0.86640 0.88183 0.92082 0.05907 0.10715 0.21225 1.17426 0.81425 0.72652 0.58842 0.87365 0.88271 0.91841 0.06129 0.13115 0.18989 1.17422 0.81433 0.72666 0.66987 0.87915 0.92299 0.92072 0.13729 0.22762 0.22717 0.51556 0.26581 0.51578 0.27901 0.52582 0.26832 0.51685 0.26502 0.52036 0.25988 0.52056 0.27402 0.51962 0.29276 0.51700 0.27354 0.51801 0.27361 0.51854 0.24665 0.51909 0.29295 0.51974 0.28137 0.52005 0.28306 0.51735 0.29365 0.51687 0.27674 0.51925 0.29296 0.51933 0.25445 0.52162 0.26175 0.51835 0.27291 0.52385 0.27931 0.51953 0.27328 0.52108 0.26589 0.51965 0.27483 0.51741 0.27646 0.51838 0.27859 0.52194 0.24289 0.51945 0.27330 0.51669 0.28541 0.52242 0.24072 0.51873 0.28624 0.51730 0.27283 0.51947 0.28146 0.51931 0.28176 0.51555 0.27277 0.51550 0.27169 0.51627 0.26663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O 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 H H H H H -0.220535 -0.262099 -0.444229 0.009151 -0.422624 -0.389866 -0.396479 -0.376433 -0.423013 -0.414370 -0.372457 -0.329230 -0.270063 -0.399686 -0.491712 -0.203043 -0.463905 -0.201331 -0.352743 -0.360558 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0.85411 0.86338 0.87662 0.88348 0.89407 0.90354 0.92022 0.92536 0.93863 0.95536 0.96951 0.97227 0.97819 0.98858 1.00225 1.00971 1.01495 1.02222 1.02389 1.03008 1.04032 1.05192 1.06765 1.07206 1.07827 1.08471 1.09569 1.10654 1.10798 1.12159 1.12841 1.14103 1.14748 1.15675 1.16223 1.16916 1.17878 1.18382 1.19466 1.20937 1.21188 1.22928 1.23679 1.24487 1.25436 1.28634 1.30193 1.31557 1.32646 1.35284 1.36173 1.37158 1.40994 1.44660 1.45359 1.46948 1.49610 1.70238 1.83915 22.42806 22.44858 22.49670 22.52765 22.54158 22.55798 22.59152 22.60124 22.61126 22.63163 22.65789 22.66429 22.67193 22.67290 22.68339 22.68804 22.69412 22.69775 22.74593 41.53210 41.57562 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 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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 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13242 0.85933 0.94836 0.89983 1.16543 1.21897 1.02088 0.36013 0.41853 0.22509 1.13239 0.85936 0.94149 0.92612 1.07139 1.07228 1.26858 0.27912 0.28531 0.45504 1.17426 0.81419 0.72465 0.63058 0.85999 0.91000 0.90388 0.06005 0.17911 0.17303 1.17460 0.81398 0.76420 0.51569 0.93470 0.78067 0.75320 0.09074 0.08920 0.07402 1.17429 0.81427 0.72325 0.62540 0.88693 0.90813 0.86310 0.16244 0.16099 0.08537 1.17430 0.81424 0.72248 0.63011 0.89334 0.85785 0.90089 0.14111 0.06608 0.17381 1.17428 0.81425 0.72438 0.61761 0.87885 0.92111 0.86533 0.11377 0.19244 0.08320 1.17429 0.81426 0.72433 0.61034 0.90282 0.86085 0.89465 0.17351 0.04825 0.16783 1.17432 0.81422 0.72220 0.64132 0.85671 0.89253 0.89652 0.07679 0.16159 0.17240 1.17429 0.81418 0.72448 0.62578 0.89564 0.85450 0.91297 0.16428 0.04926 0.18612 1.17430 0.81426 0.72358 0.62308 0.86786 0.92055 0.86587 0.08197 0.19410 0.10120 1.17442 0.81416 0.74432 0.61756 0.78721 0.88707 0.90519 0.06438 0.16497 0.15603 1.17443 0.81414 0.74384 0.62476 0.74007 0.91383 0.92397 0.05163 0.09197 0.17251 1.17432 0.81425 0.72454 0.62433 0.85618 0.91419 0.87744 0.07803 0.20862 0.12034 1.17429 0.81419 0.72381 0.66198 0.86914 0.87572 0.91916 0.10801 0.12918 0.19909 1.17448 0.81407 0.75641 0.48146 0.85289 0.88924 0.83021 0.12428 0.08496 0.17454 1.17428 0.81416 0.72468 0.65893 0.87316 0.87939 0.91494 0.10565 0.11336 0.19155 1.17447 0.81408 0.75521 0.47826 0.85431 0.88857 0.83262 0.13681 0.09622 0.16439 1.17433 0.81425 0.72669 0.60541 0.85550 0.87539 0.91401 0.06087 0.11058 0.21206 1.17431 0.81428 0.72496 0.60592 0.86287 0.87508 0.91085 0.06296 0.13257 0.18126 1.17426 0.81436 0.72489 0.68538 0.86857 0.91652 0.91395 0.14087 0.22746 0.22760 0.51104 0.27308 0.51169 0.28690 0.51941 0.27575 0.51166 0.27092 0.51549 0.27211 0.51517 0.28536 0.51431 0.30250 0.51228 0.28221 0.51279 0.28088 0.51357 0.25952 0.51339 0.30365 0.51420 0.29235 0.51429 0.29435 0.51181 0.30047 0.51153 0.28305 0.51408 0.30191 0.51465 0.26631 0.51753 0.26887 0.51321 0.28021 0.51609 0.29078 0.51267 0.27689 0.51534 0.27791 0.51433 0.28759 0.51089 0.28593 0.51309 0.28839 0.51508 0.26678 0.51518 0.27258 0.51021 0.30467 0.51574 0.26214 0.51362 0.29751 0.51297 0.28217 0.51406 0.29198 0.51386 0.29372 0.51082 0.27945 0.51077 0.27826 0.51134 0.27345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O 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 H H H H H -0.248979 -0.291064 -0.429734 0.008993 -0.404154 -0.374198 -0.385215 -0.371131 -0.408588 -0.401485 -0.366779 -0.315318 -0.251140 -0.392247 -0.474578 -0.182544 -0.450111 -0.194945 -0.349094 -0.345058 -0.693873 0.215888 0.201404 0.204840 0.217417 0.212400 0.199469 0.183186 0.205514 0.206330 0.226910 0.182960 0.193449 0.191360 0.187721 0.205425 0.184010 0.219039 0.213599 0.206582 0.193132 0.210440 0.206749 0.198080 0.203181 0.198523 0.218145 0.212239 0.185121 0.222115 0.188865 0.204853 0.193954 0.192420 0.209735 0.210970 0.215215 0.00000 1.50796885e-01 1.76737694e-01 5.87071567e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3833 0.4492 0.1492 0.6091 -129.2247 -134.5401 -132.6043 -3.4913 -3.0333 -4.1737 2.8984 -2.4171 -0.4813 -3.4913 -3.0333 -4.1737 -59.8112 9.3512 -3.6378 4.9716 -7.9118 -5.8820 -3.6270 -4.6814 20.9289 6.5381 -7954.0883 -4885.6468 -676.2824 117.9100 -85.3635 23.3212 -91.4642 -38.2297 10.8293 -2158.9299 -1457.2736 -931.2916 -50.8846 -84.0096 12.0258 0 -894.8171917 5.548E-9 8.45E-6 2.1548591,-1.7970521,-0.357807,-2.5956754,-2.2551609,-3.1030413 C01 [X(C19H36O2)] 0.1507969 0.1767377 0.0587072 @ 0.000001160 -0.000008293 -0.000012611 -0.000036453 0.000039588 -0.000014637 -0.000010619 0.000001953 0.000007468 0.000011867 -0.000031151 0.000007089 0.000013298 0.000002363 0.000006695 0.000000679 -0.000002588 -0.000015446 0.000002313 -0.000004037 -0.000004152 -0.000012334 0.000001113 0.000004037 0.000009590 0.000001514 -0.000006741 -0.000005591 0.000004359 -0.000001726 -0.000011287 0.000011854 0.000002170 -0.000013052 0.000006987 -0.000001209 0.000039049 -0.000010562 0.000037742 -0.000003063 0.000009670 -0.000013772 0.000012753 -0.000003604 0.000009734 -0.000018841 0.000002299 -0.000004971 0.000007257 0.000016280 0.000003439 0.000008863 -0.000008978 -0.000000093 -0.000000813 -0.000005776 -0.000005409 0.000003963 0.000002253 0.000003355 -0.000003098 -0.000002923 0.000002234 -0.000001688 -0.000001917 0.000004085 -0.000004036 0.000001973 -0.000000292 -0.000007408 0.000012514 -0.000006195 -0.000007888 -0.000003684 -0.000000274 -0.000002938 0.000001883 -0.000001352 0.000000533 0.000003959 0.000007059 0.000006617 -0.000001979 -0.000001461 0.000001060 0.000001141 0.000001807 -0.000001107 0.000000643 -0.000000605 0.000001519 0.000005585 -0.000000241 0.000004252 -0.000009099 -0.000004347 0.000003209 0.000002471 -0.000004997 0.000005609 -0.000003593 -0.000000657 0.000002006 0.000004868 -0.000001609 -0.000000266 -0.000000351 -0.000004743 0.000005352 -0.000004751 -0.000000458 0.000001918 0.000001960 -0.000006697 0.000001576 -0.000002870 0.000002073 0.000005412 -0.000001364 0.000003477 -0.000001825 -0.000005844 -0.000008936 -0.000005688 0.000003359 -0.000008841 0.000001511 -0.000003208 0.000001487 0.000000374 0.000000169 0.000001256 -0.000001978 0.000003140 -0.000000933 -0.000000752 -0.000004437 -0.000000814 0.000003351 -0.000001475 -0.000002071 0.000000654 -0.000002691 0.000001968 -0.000006847 -0.000007309 0.000000270 0.000005303 0.000001314 0.000004358 0.000000853 -0.000001605 0.000002759 -0.000000435 -0.000001281 0.000004162 -0.000001259 -0.000001451 0.000003872 -0.000001298 -0.000002758 0.000001909 0.000000512 -0.000001480 0.000003736 -0.000000742 -0.000001996 0.000004387 -0.000001104 -0.000002158 0.000003664 260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,16,15,14,11,9,6,8,5,10,7,3,13,12,4,2,1/CRV:5.3,6.3/rA:57OOCCCCCCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;;s5;s6;s6;s8;s9;s1s7;s2s10;s11;s14;s15;;s16s17;s17;s19;s20;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103547 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,17,18,16,15,14,11,9,6,8,5,10,7,3,13,12,4,2,1/CRV:5.3,6.3/rA:57OOCCCCCCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;;s5;s6;s6;s8;s9;s1s7;s2s10;s11;s14;s15;;s16s17;s17;s19;s20;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28706.inp" -scrdir="/scratch/" chk=000103547-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103547 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000024 0.059700 0.022918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.095443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.1050882569 282 648 282 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C19H36O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,16,15,14,11,9,6,8,5,10,7,3,13,12,4,2,1/CRV:5.3,6.3/rA:57OOCCCCCCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;;s5;s6;s6;s8;s9;s1s7;s2s10;s11;s14;s15;;s16s17;s17;s19;s20;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2616500 0.1685684 0.1110144 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= 19701 NPrTT= 96690 LenC2= 16925 LenP2D= 50629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.94D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -894.301720072776 -894.457553774637 -0.155833701861 -894.807473552998 -0.349919778361 -894.809642325476 -0.002168772478 -894.816757082432 -0.007114756956 -894.816995615110 -0.000238532678 -894.817038017864 -0.000042402754 -894.817043087610 -0.000005069746 -894.817160021076 -0.000116933466 -894.817163810996 -0.000003789920 -894.817162755538 0.000001055459 -894.817164190549 -0.000001435011 -894.817164195380 -0.000000004831 -894.817164195642 -0.000000000262 -894.817164195665 -0.000000000023 -894.817164196 15 8.899317750501e+02 -5.586915648655e+03 2.049061621152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261100 IEndB= 261100 NGot= 402653184 MDV= 402488531 LenX= 402488531 LenY= 402408566 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652328 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= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.09D+02 6.76D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.01D+01 2.20D+00. 171 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.18D-02 2.12D-02. 171 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.09D-05 1.82D-04. 62 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.33D-10 1.83D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.79D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 749 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.454 16.421 215.112 -10.051 -0.639 176.834 338.929 15.009 319.677 -29.725 -7.498 317.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8962.300S 2017-07-29T17:47:33.000+02:00 -18.75599 -18.75395 -9.98284 -9.93194 -9.93154 -9.89166 -9.89122 -9.89084 -9.89016 -9.88996 -9.88945 -9.88897 -9.88800 -9.88742 -9.88611 -9.88383 -9.88191 -9.88085 -9.87912 -9.87877 -9.87805 -0.95232 -0.89605 -0.73215 -0.72432 -0.71848 -0.70991 -0.69375 -0.67906 -0.66414 -0.63708 -0.61271 -0.58239 -0.57186 -0.56250 -0.55417 -0.52794 -0.51527 -0.51006 -0.48883 -0.48602 -0.48231 -0.44678 -0.43868 -0.41912 -0.41373 -0.40375 -0.40181 -0.39635 -0.39129 -0.38713 -0.37827 -0.37261 -0.37148 -0.36833 -0.36044 -0.35676 -0.34864 -0.34162 -0.33123 -0.32799 -0.32338 -0.31950 -0.31529 -0.30937 -0.30259 -0.29571 -0.29372 -0.29228 -0.28839 -0.28444 -0.28184 -0.28018 -0.27544 -0.27457 -0.26960 -0.26449 -0.26047 -0.25745 -0.23757 -0.20927 -0.20419 -0.20166 -0.00821 0.05778 0.06542 0.07876 0.08165 0.08471 0.09088 0.09581 0.09815 0.10544 0.10731 0.11388 0.11852 0.12200 0.12325 0.13223 0.13351 0.14155 0.14238 0.14438 0.14702 0.14995 0.15303 0.15610 0.15739 0.16275 0.16761 0.17028 0.17340 0.17412 0.17567 0.18102 0.18305 0.18364 0.18759 0.19072 0.19135 0.19550 0.19730 0.20041 0.20409 0.21035 0.21091 0.21615 0.21837 0.22058 0.22492 0.22727 0.22824 0.23561 0.24163 0.24440 0.25051 0.25235 0.25533 0.25888 0.27456 0.27775 0.28077 0.28326 0.28630 0.29257 0.29966 0.30092 0.31128 0.31377 0.31982 0.32263 0.32957 0.33302 0.33717 0.34017 0.34273 0.34846 0.35561 0.36278 0.36627 0.36790 0.37792 0.38754 0.39375 0.39876 0.40480 0.41342 0.41913 0.42355 0.42631 0.42769 0.44141 0.44463 0.44823 0.45024 0.45679 0.47014 0.47738 0.47967 0.48418 0.49342 0.50116 0.50408 0.50822 0.52004 0.53030 0.54238 0.55714 0.57012 0.57265 0.60018 0.60540 0.61159 0.63816 0.64970 0.67154 0.68203 0.69456 0.76915 0.77218 0.82589 0.84725 0.85411 0.86338 0.87662 0.88347 0.89408 0.90355 0.92022 0.92537 0.93863 0.95536 0.96952 0.97227 0.97819 0.98858 1.00225 1.00971 1.01495 1.02222 1.02389 1.03008 1.04031 1.05192 1.06765 1.07206 1.07827 1.08471 1.09569 1.10654 1.10798 1.12159 1.12841 1.14103 1.14748 1.15675 1.16223 1.16916 1.17878 1.18382 1.19466 1.20937 1.21188 1.22928 1.23679 1.24487 1.25436 1.28634 1.30193 1.31557 1.32646 1.35284 1.36173 1.37158 1.40993 1.44660 1.45359 1.46948 1.49610 1.70239 1.83915 22.42806 22.44858 22.49670 22.52765 22.54158 22.55798 22.59152 22.60125 22.61126 22.63163 22.65789 22.66429 22.67193 22.67290 22.68339 22.68804 22.69412 22.69776 22.74594 41.53210 41.57562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O 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 H H H H H -0.248965 -0.291048 -0.429750 0.008920 -0.404160 -0.374184 -0.385214 -0.371133 -0.408586 -0.401488 -0.366746 -0.315297 -0.251118 -0.392252 -0.474574 -0.182540 -0.450121 -0.194916 -0.349060 -0.345024 -0.693899 0.215896 0.201414 0.204859 0.217421 0.212403 0.199464 0.183184 0.205512 0.206327 0.226909 0.182956 0.193442 0.191356 0.187723 0.205425 0.184001 0.219033 0.213601 0.206575 0.193133 0.210429 0.206748 0.198080 0.203175 0.198518 0.218135 0.212240 0.185117 0.222109 0.188847 0.204842 0.193943 0.192405 0.209737 0.210976 0.215222 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 O O C C C C C C C C C C C C C C C C C C C -0.248965 -0.291048 -0.012440 0.213778 0.025663 0.008465 0.026626 0.038732 -0.023789 -0.008339 0.036288 0.104879 0.152444 0.012576 -0.072881 0.035595 -0.052764 0.027193 0.044629 0.041324 -0.057963 0.00000 -1.47523722e-01 1.80221073e-01 -5.63616394e-02 2.43453520e+02 1.64213001e+01 2.15111954e+02 -1.00511522e+01 -6.39355408e-01 1.76834153e+02 -9.3708 -0.0008 -0.0007 -0.0006 1.5166 5.5492 16.0161 17.4852 20.7766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6094 16.7822 20.3065 30.8391 33.6214 40.5282 50.2554 68.8559 74.2404 86.6860 106.2424 115.3304 117.6157 138.2783 164.7441 181.8518 203.8010 207.5043 222.6532 224.5056 241.1759 250.1906 261.7115 300.1844 307.5451 312.8442 358.1074 375.9154 399.0994 410.6201 466.0618 471.8559 499.2839 500.8032 540.0393 549.0995 657.4789 709.9226 726.7501 740.9730 756.8637 767.6595 782.1861 796.6374 803.1745 826.5987 840.6306 848.3044 870.7316 873.5517 883.5456 893.0313 916.7444 919.1743 936.2285 943.4796 950.4904 973.4717 985.7839 1004.5193 1008.7587 1021.2057 1022.5467 1037.9550 1040.8542 1052.1447 1064.2611 1071.8429 1085.9141 1101.2792 1105.2140 1108.9005 1110.9493 1115.3445 1119.1916 1136.1034 1154.0354 1171.8586 1174.5238 1183.5973 1195.4316 1209.2540 1212.5465 1244.5153 1248.1840 1254.8207 1262.4546 1268.0573 1270.3560 1276.4473 1282.1309 1286.1249 1288.0590 1293.5802 1295.5739 1304.0477 1308.0717 1315.6006 1327.0887 1339.1247 1341.3828 1341.7432 1344.9841 1348.7865 1349.7476 1351.7257 1360.1225 1361.3968 1364.1644 1378.0679 1388.5943 1447.1149 1450.5717 1455.3505 1456.7413 1458.6255 1460.7665 1462.3268 1465.6562 1466.2434 1470.1563 1474.3934 1475.8340 1477.2820 1477.6965 1483.7900 1484.2487 1486.1238 1683.4545 2938.8798 2941.8946 2949.7253 2951.3908 2956.7623 2959.1830 2961.7039 2967.1592 2968.5094 2972.2907 2972.8533 2974.9408 2976.4342 2981.8482 2983.5542 2989.7146 2998.5552 2999.1781 3003.8172 3005.9131 3007.6265 3010.2832 3012.7704 3021.0559 3026.7821 3037.8362 3039.1077 3039.8485 3051.6940 3052.1697 3053.1518 3066.0396 3069.2730 3069.6306 3071.0460 3080.0321 3.3151 3.8216 2.8354 3.7992 4.2812 2.7994 3.5135 3.0637 2.0888 2.7654 2.4476 2.1907 2.8144 2.1589 2.5568 2.3645 3.0140 2.6291 2.3356 1.2259 2.5679 2.1458 3.1796 2.8054 1.9683 1.9509 2.5698 2.0882 2.5470 3.8899 2.7840 3.0444 2.4261 2.4139 2.7042 3.1425 2.7853 1.1901 1.0827 1.3440 1.4341 3.3061 1.6002 1.3352 1.6160 1.5927 2.1194 2.8397 2.2287 2.1220 1.9978 1.8740 1.5482 1.6731 1.7296 2.1310 1.8800 1.1031 2.1571 2.7400 2.8138 2.3189 1.7128 2.1420 2.2923 1.9281 1.6649 2.5433 1.9795 2.2256 2.0330 2.1583 2.0915 2.1570 2.0543 1.9371 1.3832 1.3231 1.6939 1.4916 1.4143 1.3096 1.3347 1.3034 1.3011 1.2398 1.2798 1.2105 1.2098 1.2159 1.2010 1.1563 1.1032 1.1571 1.1673 1.2759 1.2523 1.3344 1.2140 1.4714 1.4263 1.4208 1.4688 1.5657 1.4098 1.4442 1.5182 1.5863 1.2839 1.3869 1.2147 1.0908 1.0821 1.0896 1.0916 1.0824 1.0844 1.0766 1.0741 1.0800 1.0831 1.0887 1.0734 1.0428 1.0904 1.0822 1.0979 1.0813 6.6488 1.0598 1.0626 1.0607 1.0597 1.0640 1.0589 1.0623 1.0607 1.0606 1.0365 1.0623 1.0617 1.0660 1.0597 1.0804 1.0610 1.0960 1.0978 1.0972 1.0686 1.1001 1.0979 1.0980 1.0965 1.0997 1.1031 1.1016 1.0998 1.1005 1.1011 1.0947 1.0893 1.0997 1.1022 1.0994 1.1005 0.0005 0.0006 0.0007 0.0021 0.0029 0.0027 0.0052 0.0086 0.0068 0.0122 0.0163 0.0172 0.0229 0.0243 0.0409 0.0461 0.0738 0.0667 0.0682 0.0364 0.0880 0.0791 0.1283 0.1489 0.1097 0.1125 0.1942 0.1739 0.2390 0.3864 0.3563 0.3994 0.3563 0.3567 0.4647 0.5582 0.7094 0.3534 0.3369 0.4348 0.4840 1.1479 0.5768 0.4992 0.6142 0.6412 0.8824 1.2040 0.9956 0.9541 0.9189 0.8806 0.7666 0.8329 0.8932 1.1176 1.0007 0.6159 1.2350 1.6290 1.6870 1.4248 1.0552 1.3596 1.4632 1.2575 1.1110 1.7215 1.3753 1.5903 1.4631 1.5636 1.5209 1.5809 1.5161 1.4732 1.0854 1.0705 1.3767 1.2312 1.1908 1.1283 1.1562 1.1894 1.1943 1.1502 1.2017 1.1468 1.1503 1.1673 1.1632 1.1269 1.0784 1.1408 1.1544 1.2784 1.2625 1.3607 1.2597 1.5546 1.5120 1.5071 1.5655 1.6782 1.5133 1.5548 1.6547 1.7322 1.4077 1.5518 1.3800 1.3459 1.3416 1.3597 1.3648 1.3569 1.3633 1.3564 1.3595 1.3681 1.3792 1.3944 1.3775 1.3408 1.4028 1.4038 1.4250 1.4071 11.1019 5.3933 5.4184 5.4375 5.4385 5.4806 5.4631 5.4899 5.5021 5.5068 5.3951 5.5315 5.5363 5.5642 5.5514 5.6663 5.5875 5.8062 5.8181 5.8329 5.6888 5.8633 5.8616 5.8721 5.8961 5.9361 5.9978 5.9948 5.9880 6.0384 6.0438 6.0125 6.0332 6.1038 6.1191 6.1093 6.1509 0.0051 0.0012 0.0027 0.0786 0.0342 0.0760 0.2614 0.0927 0.0814 0.9282 0.2095 0.2857 3.2145 0.2928 0.7204 0.4777 7.6645 0.5174 2.9756 0.1975 0.8203 1.9249 1.0107 0.3124 2.3496 1.2936 0.4357 0.2433 0.6284 10.0899 1.2025 2.8930 0.4983 3.0048 2.7142 1.8600 0.7910 11.0851 7.9846 9.5648 10.3376 18.4974 1.1773 1.0476 7.9250 0.9119 1.9228 12.6820 5.1359 19.4517 2.2055 15.2526 17.1160 7.0654 25.0247 88.6057 29.7993 49.1628 14.8903 44.6058 2.7695 30.8248 2.0078 41.4300 13.7237 24.3711 2.8633 0.3168 19.7183 5.1318 4.0648 24.9239 0.5078 4.6612 8.1180 3.5293 3.2266 3.7082 3.5401 17.1198 1.0124 4.1718 4.9420 2.0262 2.0302 6.4123 1.2493 0.0983 5.9604 0.7087 1.6656 0.8754 1.5715 0.2458 1.5040 25.1378 0.7607 0.7340 6.5208 1.4837 0.6840 0.2151 4.9483 2.0849 2.2264 2.7124 0.7866 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