Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF155 water EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9962,-1.087,-1.5072;2.3726,-.7546,-1.3541;.7087,-1.0719,-2.8873;.8198,-2.3946,-1.0209;.1416,-.1952,-.7619;-.7443,-3.9943,-2.2663;-3.2206,.2728,.4315;-2.5464,.1476,-1.2594;-1.5894,-.0124,-1.1103;-3.113,-2.4442,1.1209;-3.1838,-2.5467,.0906;-2.5934,.8607,-1.9046;-3.2625,-1.4331,1.2994;-1.3652,-3.6306,-2.9059;-.9138,-2.8455,-3.2355;-3.4869,.0428,1.3448;-2.8205,.4808,1.9204;2.1411,3.2663,2.1443;2.643,3.7084,2.836;2.3891,2.3102,2.1935;2.5953,3.5824,-.5855;3.2078,2.8545,-.8192;2.5452,3.563,.3899;-3.3449,-2.4712,-1.3909;-2.6363,-2.9353,-1.8891;-3.1521,-1.5198,-1.5225;2.7836,.6663,2.0861;1.9109,.2141,2.085;3.0912,.5979,1.1763;-1.538,1.2477,2.8015;-1.2084,2.0847,2.3743;-1.6421,1.4406,3.7389;-.7382,-2.978,1.8279;-.3225,-2.0885,1.9558;-.2969,-3.3326,1.0474;.3286,-.5142,1.9361;.2382,-.3748,.9649;-.327,.1009,2.337;4.2258,1.4628,-1.2527;4.7233,1.2836,-.4484;3.5881,.7375,-1.3033;.225,2.4686,-1.0037;1.1139,2.9058,-.9209;-.1649,2.8019,-1.818;-.5699,3.3835,1.5871;.3539,3.4126,1.9063;.301,.7648,-.9222;-.4718,3.1054,.6587;-2.1475,-2.6715,1.3999; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372174/Gau-361543.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372174/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF155/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF155 water 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 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 5 5 5 6 7 7 8 8 8 10 10 10 11 13 14 14 16 17 18 18 18 18 20 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 41 9 37 47 14 8 16 9 12 26 11 13 49 24 16 15 25 17 30 19 20 23 46 27 22 23 43 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 47 46 48 1.4241 1.4098 1.4063 1.4426 1.9252 1.7752 1.7388 0.9863 0.9627 1.8246 0.9788 0.9816 0.9628 1.7934 1.0378 1.0376 1.0304 1.4921 1.4935 0.9637 1.77 0.9835 1.7348 0.9622 0.989 1.8246 1.8089 1.694 0.9796 0.9769 1.6628 1.7779 0.9827 0.9796 0.9829 0.9629 1.7482 0.9958 0.9626 1.7313 1.6475 0.9902 0.9642 1.5044 1.7037 0.9852 0.9843 0.9625 0.9671 0.9941 0.9624 1.7075 0.9778 0.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 9 9 37 8 7 7 7 9 9 12 11 11 13 6 6 15 7 7 13 19 19 19 20 20 23 22 22 23 11 11 25 8 20 20 28 17 17 17 31 31 32 34 34 35 28 28 28 34 34 37 22 22 40 43 43 44 31 31 46 1 1 1 1 1 1 2 5 5 5 5 5 5 7 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 41 9 37 47 37 47 47 16 9 12 26 12 26 26 13 49 49 15 25 25 13 17 17 20 23 46 23 46 46 23 43 43 25 26 26 24 28 29 29 31 32 38 32 38 38 35 49 49 34 37 38 37 38 38 40 41 41 44 47 47 46 48 48 107.4474 107.5219 111.8857 108.8345 112.2312 108.7738 142.5497 122.6779 114.6041 114.9593 105.0521 91.46 104.6546 161.6509 103.3355 123.5104 94.2981 105.6715 101.5372 125.0175 104.9016 108.1167 107.6639 103.4687 103.2949 102.2859 99.3761 104.8966 110.8657 106.1204 120.0648 124.9445 98.5991 109.4177 94.5404 104.807 101.9202 98.4893 113.6821 99.2801 104.3993 161.7505 103.8704 101.7278 104.4668 113.4739 120.213 95.0497 106.5695 102.1273 118.008 104.0492 104.301 105.8679 136.8743 96.2072 107.9273 96.1434 108.5511 104.5934 103.7645 102.8427 104.1803 106.2872 113.2692 113.8268 103.5045 105.6211 102.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 10 10 16 18 21 18 14 27 30 33 5 30 2 21 18 5 10 5 10 10 16 18 21 18 14 27 30 33 5 30 2 21 18 5 10 9 11 13 17 20 22 23 25 28 31 34 37 38 41 43 46 47 49 9 11 13 17 20 22 23 25 28 31 34 37 38 41 43 46 47 49 8 24 16 30 27 39 21 24 36 45 36 36 36 39 42 45 42 33 8 24 16 30 27 39 21 24 36 45 36 36 36 39 42 45 42 33 6 1 1 1 7 5 1 5 2 1 3 7 8 18 2 1 7 3 6 1 1 1 7 5 1 5 2 1 3 7 8 18 2 1 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.348 175.7549 174.5927 177.1593 176.2385 168.7975 178.1106 176.1978 174.9867 172.2376 182.4272 172.1618 180.1877 179.0382 167.9768 166.5489 180.356 178.6735 189.1298 172.9775 178.279 174.0437 179.5318 173.352 174.3236 183.9901 181.4408 176.4852 178.1025 176.7554 177.3036 172.9587 185.2232 177.785 178.7802 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 9 9 9 47 47 47 1 1 9 9 37 37 16 16 16 8 8 7 9 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 7 13 13 13 19 19 20 20 46 46 19 19 23 23 46 46 19 19 20 20 23 23 23 23 43 43 22 22 23 23 11 25 20 20 20 29 29 29 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 35 35 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 39 39 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 8 8 8 16 16 26 26 26 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 30 30 30 30 30 30 21 21 21 21 21 21 27 27 27 27 27 27 45 45 45 45 45 45 39 39 39 39 42 42 42 42 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 36 36 36 36 36 36 41 41 41 9 37 47 9 37 47 9 37 47 22 40 7 12 26 7 12 26 7 12 26 28 34 38 28 34 38 28 34 38 43 44 43 44 43 44 9 12 26 13 17 24 24 24 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 31 32 38 31 32 38 22 43 22 43 22 43 28 29 28 29 28 29 31 48 31 48 31 48 40 41 40 41 44 47 44 47 8 8 34 37 38 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 28 37 38 28 37 38 80.9067 -162.0864 -42.7108 160.9339 -69.7888 51.5472 40.0531 169.3303 -69.3337 -80.4306 48.8466 170.1826 21.6824 129.5534 140.6669 -89.5773 43.2074 6.8994 136.6551 -90.5601 -98.3416 31.4141 164.1988 72.5529 -65.6758 -176.8503 -150.0781 71.6932 -39.4812 -54.0356 167.7357 56.5613 -51.0203 74.1726 -177.1603 -51.9674 78.4747 -156.3324 -64.1189 176.5468 38.8218 -9.7214 104.9542 -49.7526 54.8086 173.4714 -22.5922 -131.6842 90.8275 -18.2645 130.7508 21.3948 17.5701 -91.7859 100.5717 -8.8706 -12.2014 -121.6437 0.7046 107.1371 -106.4262 0.0063 32.4628 161.0876 -72.2558 137.1341 -94.2411 32.4155 93.1757 -164.4067 -21.7289 80.6886 -131.459 -29.0415 130.6748 -121.8069 -104.9972 2.5211 -8.6062 98.912 -94.7685 157.7742 34.4309 -73.0264 133.735 26.2777 -20.9274 87.1165 -122.4301 -14.3861 -104.899 22.9957 148.5456 -83.5597 21.131 -96.3943 -172.4633 83.3785 -23.473 82.564 -21.5941 -128.4456 158.3316 -41.4664 58.4561 43.6985 -156.0995 -56.177 -73.0253 87.1767 -172.9008 -151.8903 -44.7795 71.4552 178.566 -52.4004 54.7104 -59.5456 43.2862 149.858 -168.3477 -65.5159 41.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 617 A 598 A 924 617 2091.2580386400 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.27D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 96 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00155 0.00210 0.00242 0.00273 0.00312 0.00357 0.00359 0.00436 0.00472 0.00520 0.00584 0.00627 0.00643 0.00678 0.00776 0.00785 0.00898 0.00929 0.01008 0.01091 0.01295 0.01324 0.01386 0.01474 0.01644 0.01777 0.01852 0.02028 0.02144 0.02306 0.02425 0.02545 0.02694 0.02767 0.02996 0.03167 0.03222 0.03406 0.03463 0.03614 0.03707 0.03781 0.03882 0.04047 0.04101 0.04111 0.04242 0.04375 0.04518 0.04725 0.04809 0.04892 0.05050 0.05119 0.05367 0.05417 0.05487 0.05618 0.05723 0.05755 0.05895 0.05931 0.06067 0.06165 0.06183 0.06311 0.06392 0.06559 0.06664 0.06780 0.06917 0.06944 0.07101 0.07127 0.07179 0.07307 0.07465 0.07618 0.07728 0.07832 0.07954 0.08136 0.08540 0.08615 0.08877 0.09095 0.09349 0.09698 0.10124 0.10590 0.10990 0.11097 0.11229 0.11494 0.12014 0.12517 0.12800 0.13742 0.14705 0.15876 0.16393 0.17522 0.18252 0.21604 0.25107 0.32077 0.34648 0.36391 0.38938 0.40039 0.41459 0.42411 0.44239 0.44678 0.45170 0.47215 0.47498 0.48200 0.48309 0.48817 0.48993 0.49296 0.50154 0.50516 0.50863 0.51186 0.52110 0.52454 0.53293 0.53653 0.54654 0.54687 0.54891 0.54946 0.54964 0.55069 0.55527 0.56316 0.57687 0.63407 -1.34140536e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 2.70484 2.71371 2.69340 2.70247 3.40642 3.34969 3.35034 1.86122 1.82475 3.41179 1.85492 1.86275 1.82365 3.40692 1.94825 1.94354 1.94128 2.89385 2.91700 1.83964 3.36483 1.85736 3.35018 1.82303 1.87241 3.51101 3.42380 3.26623 1.84967 1.84853 3.28690 3.45173 1.86022 1.85627 1.85780 1.84776 3.37650 1.87428 1.82337 3.37780 3.23959 1.86593 1.83730 2.90613 3.32990 1.86176 1.85523 1.82430 1.84081 1.87103 1.82403 3.29636 1.85244 1.84853 1.86173 1.88961 1.96345 1.86513 1.96104 1.91857 2.23356 1.98588 2.05755 1.98998 1.90344 1.65201 1.82730 2.85547 1.79588 2.16582 1.62111 1.85452 1.82690 2.15025 1.82097 1.86867 1.87539 1.82762 1.92691 1.73595 1.72500 1.83444 1.96992 1.86037 2.17968 2.19220 1.64852 1.89791 1.60514 1.81603 1.74319 1.74228 1.94726 1.72309 1.82504 2.86383 1.81360 1.79192 1.82038 2.02892 2.11456 1.60141 1.86103 1.71274 2.10554 1.78704 1.79734 1.84408 2.31148 1.76690 1.88803 1.60651 1.95680 1.82864 2.13463 1.88288 1.84947 1.85525 1.94990 2.02966 1.83087 1.91899 1.80822 3.17028 3.09407 3.06707 3.06915 3.04907 2.98449 2.89035 3.04483 3.07767 3.03917 2.85451 3.11518 3.01814 3.05641 3.13206 2.98017 2.95102 3.11568 3.05729 3.30435 2.98660 3.12456 2.99668 3.22937 3.15952 3.05443 3.19147 3.17894 3.12119 3.07775 3.04711 3.23038 2.97497 3.18753 3.04027 3.11403 2.83928 -1.44216 0.68153 2.51916 -1.50267 0.65056 0.41773 2.67908 -1.45087 -1.65688 0.60447 2.75771 -1.41708 2.56500 2.40029 -1.59663 0.73090 0.07273 2.35900 -1.59665 -1.79679 0.48948 2.81701 1.38449 -0.95028 -2.92007 -2.61849 1.32993 -0.63987 -0.86169 3.08673 1.11694 -1.07737 1.12000 3.13255 -0.95326 1.22191 -2.86390 -1.11658 3.07019 0.72940 -0.18942 1.84737 -0.77138 1.04610 -3.12274 -0.45494 -2.36764 1.49314 -0.41956 2.32612 0.43443 0.37469 -1.51700 2.02105 0.15856 0.08399 -1.77850 0.45617 2.27086 -1.44840 0.36628 0.43194 2.75072 -1.30179 2.26813 -1.69627 0.53440 1.80801 -2.72021 -0.15277 1.60220 -2.05072 -0.29575 2.29024 -2.12156 -1.76270 0.10868 -0.16044 1.71093 -1.58428 2.72288 0.66528 -1.31074 2.31406 0.33804 -1.98388 2.13086 2.53683 0.36839 -2.09010 0.18546 2.35236 -1.65527 0.24133 -1.76753 -3.08000 1.42136 -0.48440 1.35063 -0.43119 -2.33696 2.88785 -0.63128 1.05171 0.85462 -2.66451 -0.98152 -1.14216 1.62190 -2.97830 -2.63230 -0.71666 1.18474 3.10038 -0.99139 0.92424 -1.25610 0.52176 2.34502 -3.11691 -1.33905 0.48421 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 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0.00001 0.00045 -0.00056 0.00003 -0.00014 0.00001 -0.00039 0.00003 0.00017 -0.00010 -0.00005 0.00043 -0.00043 -0.00008 0.00006 0.00011 0.00031 -0.00010 -0.00008 -0.00043 0.00005 0.00005 0.00019 0.00017 -0.00053 -0.00021 0.00044 0.00031 -0.00001 0.00003 0.00011 0.00046 -0.00006 -0.00000 0.00034 0.00072 0.00005 0.00038 0.00005 -0.00014 0.00009 -0.00020 -0.00013 0.00019 0.00005 -0.00015 0.00010 0.00004 0.00020 0.00009 0.00005 -0.00009 0.00026 -0.00014 0.00009 0.00015 0.00004 0.00002 0.00017 -0.00011 -0.00010 0.00047 -0.00044 0.00003 -0.00017 0.00005 0.00022 -0.00003 -0.00029 -0.00011 0.00034 0.00007 -0.00020 0.00006 -0.00001 -0.00035 -0.00050 -0.00046 0.00058 0.00004 0.00031 0.00053 -0.00000 0.00026 0.00056 0.00003 0.00029 0.00056 0.00026 -0.00065 0.00004 -0.00037 -0.00053 0.00016 -0.00025 -0.00052 0.00017 -0.00024 0.00012 0.00067 0.00062 -0.00036 0.00018 0.00013 -0.00015 0.00040 0.00035 -0.00088 0.00002 -0.00082 0.00008 -0.00043 0.00048 0.00119 0.00053 0.00114 -0.00114 -0.00106 0.00057 0.00091 0.00074 0.00006 0.00016 0.00004 0.00014 0.00035 0.00041 0.00047 0.00052 -0.00050 -0.00068 -0.00042 -0.00060 0.00018 0.00013 0.00014 0.00009 -0.00060 -0.00023 -0.00007 -0.00068 -0.00031 -0.00015 -0.00008 -0.00049 0.00049 0.00007 0.00046 0.00004 -0.00032 -0.00033 -0.00052 -0.00054 -0.00073 -0.00075 0.00080 0.00033 0.00112 0.00065 0.00051 0.00005 -0.00022 -0.00056 -0.00020 -0.00054 -0.00081 0.00033 -0.00077 0.00038 -0.00084 -0.00097 0.00012 0.00007 -0.00002 0.00031 0.00026 0.00018 0.00037 0.00016 0.00050 0.00030 0.00010 0.00043 0.00075 0.00054 0.00088 0.00003 0.00026 -0.00047 -0.00024 -0.00025 -0.00001 0.00030 0.00027 0.00046 0.00008 0.00004 0.00023 -0.00004 0.00000 -0.00004 -0.00000 0.00021 0.00014 -0.00003 -0.00002 -0.00001 0.00014 -0.00002 -0.00000 -0.00001 0.00019 0.00001 0.00000 -0.00004 0.00000 -0.00005 -0.00000 0.00002 0.00000 -0.00015 -0.00000 -0.00003 -0.00022 -0.00009 0.00012 0.00004 0.00002 -0.00023 -0.00041 -0.00001 -0.00001 0.00001 -0.00002 -0.00014 0.00002 -0.00000 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-0.00014 0.00004 -0.00003 -0.00067 -0.00065 -0.00065 -0.00017 -0.00031 0.00007 -0.00014 -0.00028 0.00011 -0.00015 -0.00029 0.00009 0.00024 0.00166 -0.00008 -0.00015 -0.00017 -0.00002 -0.00009 -0.00011 -0.00014 -0.00021 -0.00023 0.00026 0.00009 0.00001 0.00030 0.00013 0.00005 -0.00002 -0.00019 -0.00027 -0.00026 -0.00024 -0.00013 -0.00011 0.00013 0.00014 -0.00021 -0.00017 -0.00005 0.00017 0.00012 0.00023 0.00030 0.00038 -0.00018 -0.00012 -0.00020 -0.00014 0.00009 0.00013 0.00010 0.00014 0.00026 0.00027 0.00024 0.00025 -0.00059 -0.00067 -0.00058 -0.00066 0.00021 0.00011 0.00011 0.00004 -0.00006 -0.00006 0.00036 0.00027 0.00002 -0.00007 -0.00001 -0.00009 0.00023 0.00016 0.00030 0.00023 0.00015 0.00007 -0.00036 -0.00020 -0.00043 -0.00028 0.00000 0.00015 -0.00086 0.00008 -0.00083 0.00011 0.00014 -0.00006 0.00022 0.00003 -0.00031 -0.00003 -0.00009 0.00018 0.00026 0.00010 0.00036 0.00045 0.00001 0.00024 0.00014 0.00006 0.00029 0.00020 -0.00002 0.00021 0.00011 -0.00003 -0.00012 0.00006 -0.00003 0.00003 -0.00006 0.00017 -0.00024 -0.00032 0.00012 -0.00029 -0.00038 0.00003 0.00002 0.00000 -0.00009 0.00041 -0.00005 0.00026 -0.00001 -0.00002 -0.00037 0.00002 -0.00000 -0.00001 -0.00015 -0.00001 -0.00003 0.00004 -0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00020 -0.00001 -0.00003 0.00056 0.00000 0.00002 0.00001 -0.00004 0.00023 -0.00003 -0.00000 0.00002 -0.00004 -0.00007 0.00030 -0.00003 -0.00001 -0.00008 0.00009 -0.00001 -0.00002 -0.00031 -0.00001 -0.00004 0.00002 -0.00000 0.00001 -0.00005 -0.00001 -0.00032 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00008 0.00010 0.00004 -0.00063 -0.00011 0.00039 0.00007 -0.00063 0.00004 0.00017 0.00034 0.00048 0.00020 -0.00034 0.00004 0.00013 -0.00038 -0.00005 0.00004 -0.00009 0.00003 0.00018 -0.00015 -0.00014 -0.00007 0.00010 -0.00005 -0.00005 0.00039 -0.00011 0.00006 -0.00035 -0.00003 -0.00049 0.00001 -0.00009 -0.00011 -0.00003 0.00033 -0.00037 -0.00028 0.00005 0.00004 0.00033 -0.00012 -0.00008 -0.00032 0.00002 0.00004 0.00012 0.00026 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-0.00037 -0.00021 0.00029 -0.00022 0.00051 0.00000 0.00045 -0.00005 -0.00009 -0.00017 -0.00022 -0.00030 -0.00059 -0.00067 0.00044 0.00013 0.00069 0.00037 0.00051 0.00020 -0.00108 -0.00048 -0.00103 -0.00043 -0.00067 0.00027 -0.00055 0.00040 -0.00114 -0.00100 0.00003 0.00024 0.00025 0.00041 0.00062 0.00063 0.00038 0.00040 0.00064 0.00036 0.00038 0.00063 0.00073 0.00075 0.00099 0.00000 0.00015 -0.00041 -0.00027 -0.00022 -0.00008 0.00048 0.00003 0.00014 0.00019 -0.00025 -0.00015 2.70487 2.71373 2.69340 2.70239 3.40683 3.34965 3.35060 1.86121 1.82473 3.41142 1.85493 1.86275 1.82364 3.40677 1.94824 1.94351 1.94131 2.89384 2.91704 1.83962 3.36484 1.85733 3.35038 1.82301 1.87238 3.51157 3.42380 3.26625 1.84967 1.84850 3.28712 3.45170 1.86022 1.85629 1.85776 1.84769 3.37680 1.87426 1.82336 3.37772 3.23967 1.86592 1.83728 2.90582 3.32989 1.86172 1.85524 1.82430 1.84081 1.87097 1.82402 3.29604 1.85243 1.84850 1.86169 1.88959 1.96345 1.86504 1.96114 1.91861 2.23293 1.98577 2.05795 1.99005 1.90281 1.65205 1.82746 2.85581 1.79636 2.16602 1.62077 1.85456 1.82703 2.14987 1.82093 1.86871 1.87530 1.82766 1.92709 1.73580 1.72486 1.83437 1.97002 1.86032 2.17963 2.19259 1.64841 1.89797 1.60478 1.81600 1.74270 1.74228 1.94717 1.72298 1.82501 2.86416 1.81323 1.79164 1.82043 2.02896 2.11489 1.60129 1.86094 1.71241 2.10556 1.78708 1.79746 1.84434 2.31117 1.76653 1.88834 1.60665 1.95689 1.82869 2.13361 1.88318 1.84949 1.85526 1.95024 2.03027 1.83082 1.91925 1.80826 3.16999 3.09413 3.06694 3.06890 3.04935 2.98477 2.89031 3.04490 3.07787 3.03947 2.85442 3.11515 3.01829 3.05705 3.13160 2.98036 2.95083 3.11576 3.05736 3.30451 2.98651 3.12424 2.99682 3.22910 3.15966 3.05438 3.19157 3.17913 3.12120 3.07764 3.04718 3.23028 2.97489 3.18719 3.04037 3.11399 2.83826 -1.44331 0.68042 2.51957 -1.50294 0.65095 0.41812 2.67880 -1.45050 -1.65647 0.60421 2.75809 -1.41628 2.56692 2.39955 -1.59674 0.73036 0.07218 2.35907 -1.59701 -1.79746 0.48944 2.81654 1.38488 -0.94951 -2.91944 -2.61856 1.33023 -0.63969 -0.86186 3.08694 1.11701 -1.07851 1.11978 3.13160 -0.95329 1.22161 -2.86328 -1.11559 3.07055 0.73050 -0.19039 1.84643 -0.77059 1.04731 -3.12162 -0.45506 -2.36760 1.49299 -0.41956 2.32655 0.43497 0.37526 -1.51633 2.02082 0.15815 0.08382 -1.77885 0.45576 2.27032 -1.44884 0.36572 0.43154 2.75060 -1.30175 2.26749 -1.69664 0.53419 1.80830 -2.72042 -0.15226 1.60220 -2.05027 -0.29580 2.29016 -2.12174 -1.76292 0.10837 -0.16103 1.71026 -1.58384 2.72301 0.66597 -1.31037 2.31458 0.33824 -1.98496 2.13038 2.53580 0.36795 -2.09078 0.18573 2.35181 -1.65486 0.24018 -1.76853 -3.07997 1.42160 -0.48415 1.35104 -0.43057 -2.33633 2.88822 -0.63088 1.05235 0.85498 -2.66413 -0.98089 -1.14143 1.62265 -2.97730 -2.63230 -0.71652 1.18433 3.10011 -0.99161 0.92417 -1.25562 0.52180 2.34516 -3.11672 -1.33930 0.48406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001776 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.543716e-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 1 1 1 1 2 5 5 5 6 7 7 8 8 8 10 10 10 11 13 14 14 16 17 18 18 18 18 20 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 41 9 37 47 14 8 16 9 12 26 11 13 49 24 16 15 25 17 30 19 20 23 46 27 22 23 43 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 47 46 48 1.4313 1.436 1.4253 1.4301 1.8026 1.7726 1.7729 0.9849 0.9656 1.8054 0.9816 0.9857 0.965 1.8029 1.031 1.0285 1.0273 1.5314 1.5436 0.9735 1.7806 0.9829 1.7728 0.9647 0.9908 1.8579 1.8118 1.7284 0.9788 0.9782 1.7394 1.8266 0.9844 0.9823 0.9831 0.9778 1.7868 0.9918 0.9649 1.7875 1.7143 0.9874 0.9723 1.5379 1.7621 0.9852 0.9817 0.9654 0.9741 0.9901 0.9652 1.7444 0.9803 0.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 9 9 37 8 7 7 7 9 9 12 11 11 13 6 6 15 7 7 13 19 19 19 20 20 23 22 22 23 11 11 25 8 20 20 28 17 17 17 31 31 32 34 34 35 28 28 28 34 34 37 22 22 40 43 43 44 31 31 46 1 1 1 1 1 1 2 5 5 5 5 5 5 7 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 41 9 37 47 37 47 47 16 9 12 26 12 26 26 13 49 49 15 25 25 13 17 17 20 23 46 23 46 46 23 43 43 25 26 26 24 28 29 29 31 32 38 32 38 38 35 49 49 34 37 38 37 38 38 40 41 41 44 47 47 46 48 48 106.6695 108.2668 112.4973 106.8639 112.3594 109.9259 127.9737 113.7823 117.8892 114.0175 109.0593 94.6531 104.6964 163.6064 102.8963 124.0924 92.8825 106.2563 104.6736 123.2005 104.334 107.0667 107.4517 104.7152 110.4041 99.4625 98.8351 105.1058 112.8679 106.5912 124.8864 125.6036 94.4534 108.7424 91.9676 104.0507 99.8774 99.8252 111.5699 98.7258 104.567 164.0855 103.9115 102.6695 104.3002 116.2486 121.1553 91.754 106.629 98.1327 120.6385 102.39 102.9799 105.6581 132.4383 101.2356 108.1763 92.0463 112.1161 104.7735 122.3052 107.881 105.9669 106.2979 111.7213 116.2908 104.9013 109.9499 103.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 10 16 18 21 18 14 27 30 33 5 30 2 21 18 5 10 5 10 10 16 18 21 18 14 27 30 33 5 30 2 21 18 5 9 11 13 17 20 22 23 25 28 31 34 37 38 41 43 46 47 49 9 11 13 17 20 22 23 25 28 31 34 37 38 41 43 46 47 8 24 16 30 27 39 21 24 36 45 36 36 36 39 42 45 42 33 8 24 16 30 27 39 21 24 36 45 36 36 36 39 42 45 42 6 1 1 1 7 5 1 5 2 1 3 7 8 18 2 1 7 3 6 1 1 1 7 5 1 5 2 1 3 7 8 18 2 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2773 175.7305 175.8493 174.6991 170.9988 165.6048 174.4559 176.3376 174.1316 163.5511 178.4869 172.9269 175.1195 179.4541 170.7514 169.0812 178.5151 175.1698 189.3253 171.1195 179.0242 171.6969 185.0295 181.027 175.0058 182.8578 182.1401 178.8309 176.3419 174.5865 185.0872 170.4529 182.6321 174.1944 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 9 9 9 47 47 47 1 1 9 9 37 37 16 16 16 8 8 7 9 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 7 13 13 13 19 19 20 20 46 46 19 19 23 23 46 46 19 19 20 20 23 23 23 23 43 43 22 22 23 23 11 25 20 20 20 29 29 29 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 35 35 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 39 39 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 8 8 8 16 16 26 26 26 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 30 30 30 30 30 30 21 21 21 21 21 21 27 27 27 27 27 27 45 45 45 45 45 45 39 39 39 39 42 42 42 42 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 36 36 36 36 36 41 41 41 9 37 47 9 37 47 9 37 47 22 40 7 12 26 7 12 26 7 12 26 28 34 38 28 34 38 28 34 38 43 44 43 44 43 44 9 12 26 13 17 24 24 24 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 31 32 38 31 32 38 22 43 22 43 22 43 28 29 28 29 28 29 31 48 31 48 31 48 40 41 40 41 44 47 44 47 8 8 34 37 38 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 28 37 38 28 37 162.6789 -82.6297 39.049 144.3373 -86.0968 37.2746 23.9342 153.5001 -83.1285 -94.9323 34.6336 158.005 -81.1929 146.9639 137.5262 -91.4801 41.8777 4.1672 135.1609 -91.4813 -102.9485 28.0452 161.4029 79.3255 -54.4468 -167.3077 -150.0286 76.1991 -36.6618 -49.371 176.8568 63.9958 -61.7288 64.1713 179.4822 -54.6178 70.0103 -164.0896 -63.9752 175.9088 41.7918 -10.853 105.8462 -44.1969 59.937 -178.9197 -26.0661 -135.6558 85.5509 -24.0389 133.2768 24.891 21.4683 -86.9175 115.7976 9.0847 4.8125 -101.9004 26.1369 130.1106 -82.9873 20.9865 24.7481 157.6046 -74.587 129.9542 -97.1894 30.6191 103.5913 -155.8565 -8.7531 91.7991 -117.4976 -16.9454 131.2214 -121.5567 -100.9953 6.2267 -9.1927 98.0293 -90.7725 156.0097 38.1179 -75.0998 132.586 19.3682 -113.6678 122.0892 145.3499 21.1069 -119.7541 10.6259 134.7802 -94.8397 13.8269 -101.2718 -176.4709 81.4379 -27.7542 77.3856 -24.7056 -133.8977 165.4615 -36.1698 60.2585 48.966 -152.6653 -56.237 -65.4408 92.9279 -170.6438 -150.8196 -41.0618 67.8808 177.6386 -56.8025 52.9553 -71.969 29.8947 134.36 -178.5858 -76.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0573264629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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6.695387 4.775433 6.148219 0.000000 BF3H30O15 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7607,-1.936,-.1167;.2723,-2.9233,-.0324;-1.7095,-2.4141,-1.0827;-1.4361,-1.8879,1.1375;-.2536,-.6404,-.4472;-4.4378,-2.3308,.6809;-1.7263,2.4908,-1.1904;-1.9131,.8982,-2.0201;-1.3317,.3045,-1.4899;-3.3194,2.0149,1.0976;-3.8012,1.4054,.4199;-1.6885,.7406,-2.9453;-2.6505,2.55,.5283;-4.3767,-2.1297,-.2616;-3.4471,-2.3039,-.4918;-1.7444,3.2159,-.5291;-.8135,3.3117,-.2286;4.5658,1.0814,.2161;5.3939,1.4487,.5478;4.0814,.7211,1.0018;4.1129,-1.3071,-1.2048;3.7467,-1.8383,-.4687;4.4186,-.4837,-.7742;-4.346,.5856,-.7532;-4.4185,-.3691,-.5247;-3.5655,.6388,-1.3474;3.086,-.067,2.1746;2.1952,.3225,2.0286;3.0138,-.975,1.8192;.8815,3.3558,.2892;1.5484,3.0195,-.3634;1.2611,4.1479,.6885;-1.9234,.4819,2.6071;-1.0005,.7654,2.4001;-1.9695,-.3968,2.1934;.5746,.9643,1.6357;.3189,.389,.8779;.6857,1.8581,1.2451;2.8491,-2.587,.9349;3.1384,-3.4072,1.3538;1.9288,-2.7395,.6543;1.7883,-.3082,-2.2055;2.6359,-.7354,-1.9238;1.6453,-.5695,-3.1236;2.66,2.2669,-1.4296;3.3829,1.9426,-.8524;.4903,-.6537,-1.0926;2.2705,1.4466,-1.7933;-2.7755,1.404,1.719; 0.2749765 0.1708691 0.1397214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 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. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.79D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 1.74222716e+00 2.19017632e+00 4.32099121e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.004261843 0.005406735 0.005691917 0.009025767 0.004524790 0.001055984 -0.003045807 -0.000661303 -0.009356468 -0.002710705 -0.009149031 0.003532513 -0.001305103 0.000404177 0.001621995 0.002787746 -0.001861721 0.002662420 0.000458441 0.000031490 -0.002199077 -0.003283220 -0.000470546 0.000881753 0.004499407 -0.000868020 0.000293175 -0.000810405 -0.000524647 -0.000322013 0.000387438 -0.000159225 0.002676502 -0.000440745 0.001847624 -0.001576562 0.000498626 -0.002221129 -0.000475212 -0.002888770 -0.001370469 -0.000610946 0.002426053 0.003970725 -0.001732290 -0.002192472 0.001095959 0.000618400 0.000925154 0.000842005 0.001013495 -0.001501492 0.001651936 -0.001162039 0.001136109 0.001628015 0.001967663 0.000658111 -0.000982781 0.000529627 0.000297107 0.002468628 -0.001235250 0.001712678 -0.001042726 -0.000889297 -0.000559911 0.000279870 0.002704715 -0.002079518 -0.001039012 -0.001267429 0.000092632 -0.001106968 -0.001106291 0.000417837 0.002362505 0.000063757 0.002173287 0.000760011 0.002376679 -0.002685742 -0.001712105 -0.000087599 0.001904445 -0.000430447 -0.003502176 -0.000916646 -0.001125567 0.000108326 -0.000118509 0.000215791 0.000269500 -0.000482323 0.000406131 0.002545104 0.000458042 -0.001407139 0.002101197 0.000977813 0.001794890 0.000227271 0.002069447 -0.001475382 -0.002915798 0.000528005 -0.000766970 0.002172109 0.000352716 -0.000201553 -0.003438264 -0.000387739 0.000164742 0.000166942 -0.000030218 0.001972748 -0.001358794 0.002802891 -0.000639891 0.002597677 -0.003829335 -0.004488310 -0.000874522 -0.001238805 0.000222497 0.002609213 -0.000176154 0.000550315 -0.000515477 -0.001255184 0.000852417 -0.002354559 -0.001687737 0.001780114 0.000568225 0.002867044 0.000521724 0.000528816 0.000421814 -0.001421495 -0.000734893 0.000389117 -0.000952518 -0.003849638 -0.002379348 0.000323115 -0.000020386 0.009356468 0.002277212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94589403213 -1471.94589470829 -0.000000676161 -1471.94589470403 0.000000004263 -1471.94589471852 -0.000000014493 -1471.94589471854 -0.000000000023 -1471.94589472 5 1.467094608853e+03 -7.683945385042e+03 2.645170967336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT189939.800S Fri Jul 19 07:59:03 2024 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.086440 -0.510090 -0.475050 -0.491746 -0.967048 0.303728 0.351044 -0.701143 0.384038 -0.714864 0.499466 0.343162 0.447684 -0.604435 0.308018 -0.722801 0.433464 -0.772431 0.349757 0.412192 -0.831070 0.445015 0.392355 -0.800689 0.463956 0.361669 -0.672149 0.399102 0.287407 -0.833246 0.451984 0.345369 -0.675165 0.384851 0.302240 -0.846201 0.405054 0.463953 -0.638767 0.301352 0.325917 -0.799130 0.460974 0.326564 -0.683685 0.362744 0.469487 0.331429 0.539295 -0.00000 -24.64649 -24.64442 -24.64276 -19.17024 -19.13687 -19.13238 -19.13116 -19.13043 -19.13011 -19.12943 -19.12690 -19.12408 -19.12377 -19.11932 -19.11612 -19.11571 -19.11272 -19.11170 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2.24461 2.26296 2.28670 2.30166 2.30558 2.31587 2.34054 2.34391 2.35453 2.37270 2.37421 2.39161 2.40385 2.40883 2.42368 2.44150 2.45760 2.46337 2.48811 2.51809 2.54544 2.55058 2.55429 2.57169 2.58529 2.59369 2.60798 2.62571 2.68371 2.68622 2.70590 2.71181 2.71687 2.72212 2.72530 2.74044 2.74689 2.76244 2.76366 2.78085 2.79413 2.80778 2.81928 2.83328 2.84853 2.85453 2.86653 2.88672 2.90051 2.90124 2.93488 2.95963 3.06780 3.08235 3.08500 3.08833 3.09506 3.09740 3.10606 3.10928 3.11389 3.11570 3.12155 3.12408 3.12823 3.13204 3.13777 3.14388 3.14525 3.15011 3.15455 3.16031 3.16719 3.17051 3.17784 3.18473 3.19417 3.19624 3.20080 3.21932 3.23960 3.27799 3.30170 3.30663 3.31260 3.31662 3.31952 3.32379 3.32958 3.33519 3.34937 3.35580 3.36516 3.37087 3.37563 3.38531 3.50487 3.56623 3.67063 3.68494 3.69084 3.70159 3.70846 3.72076 3.72863 3.73636 3.74434 3.75723 3.76395 3.77208 3.77775 3.79097 3.81030 3.82159 3.83956 3.84237 3.85321 3.87494 3.89385 3.90485 3.91071 3.91659 3.92131 3.92576 3.92931 3.93623 3.93860 3.94893 3.95029 3.95393 3.95976 3.96633 3.97106 3.97520 3.98337 4.01151 4.10069 4.21203 4.22635 4.39014 4.65469 4.67199 4.98053 4.99598 5.01430 5.02195 5.02679 5.02844 5.02953 5.03431 5.05212 5.05851 5.07121 5.10858 5.21106 5.22997 5.25792 5.37027 5.38630 5.40121 5.40358 5.41933 5.44515 5.45129 5.45680 5.46090 5.47809 5.49665 5.50471 5.51605 5.54049 5.63338 5.64519 5.65583 5.66254 5.66626 5.67038 5.68109 5.69488 5.70456 5.72538 5.73143 5.74519 5.74736 5.75841 5.77276 5.78865 6.34668 6.37981 6.40979 6.43824 6.45263 6.49203 6.53200 6.63459 6.70800 14.58870 49.88737 49.89531 49.90180 49.91242 49.91882 49.92619 49.93055 49.93567 49.93686 49.94711 49.95040 49.97112 49.97572 49.98896 49.99571 66.84480 66.85645 66.86891 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.129066 -0.489332 -0.482325 -0.504489 -0.996892 0.308533 0.351826 -0.714708 0.400324 -0.658735 0.480851 0.348551 0.445320 -0.660496 0.327478 -0.733206 0.428470 -0.772227 0.355767 0.404090 -0.736280 0.384035 0.367065 -0.785926 0.449837 0.360517 -0.763653 0.391956 0.376400 -0.807772 0.430567 0.345645 -0.653522 0.353711 0.312693 -0.819334 0.405834 0.441479 -0.706390 0.354453 0.334757 -0.774358 0.421496 0.333587 -0.710184 0.368011 0.497717 0.350375 0.509421 -0.00000 2.16933277e+00 9.32005144e-01 -4.06242241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5139 2.3689 -1.0326 6.0894 -140.1916 -127.4415 -126.8809 4.2335 2.3731 -2.0093 -8.6870 4.0632 4.6238 4.2335 2.3731 -2.0093 169.3320 -0.2389 -114.3612 94.6469 2.9907 96.2300 -17.9068 -19.2455 81.8897 20.6639 -5771.4499 -2639.4990 -1394.0634 326.3880 18.8164 21.9546 33.5081 14.0958 -9.9688 -1386.2224 -1310.2257 -709.3652 -126.7161 100.7642 -22.8638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1471.9458947 6.935E-9 9.322E-6 -1.1429293,-1.8520762,2.9950055,-6.2758762,0.2234027,0.5380511 C01 [X(B1F3H30O15)] 0.5277043 2.0924054 1.0406915 -0.000009258 -0.000006458 0.000021772 0.000003549 -0.000010085 -0.000012362 0.000008164 -0.000014477 0.000005491 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7393,-.9969,-1.6634;2.0578,-.5496,-1.9952;.0534,-1.215,-2.9061;.846,-2.2652,-1.0219;.0472,-.0778,-.8141;-.8904,-4.3011,-2.5236;-3.2448,.1262,.4693;-2.6701,.0904,-1.2418;-1.6911,.0302,-1.1439;-2.8976,-2.6005,1.1355;-3.0855,-2.6903,.1258;-2.8348,.793,-1.8826;-3.0932,-1.6126,1.3441;-1.3994,-3.6139,-2.972;-.8188,-2.8324,-2.9657;-3.4448,-.1106,1.4007;-2.8092,.4104,1.9396;2.1366,3.4995,2.2629;2.5439,3.9968,2.9823;2.4241,2.5576,2.3719;2.8158,3.4294,-.4689;3.2664,2.5606,-.4769;2.6467,3.6006,.4792;-3.3902,-2.5716,-1.3703;-2.7034,-3.0183,-1.916;-3.2104,-1.6125,-1.4833;2.8527,.8858,2.2773;1.9886,.4248,2.1912;3.2528,.817,1.3877;-1.5786,1.3433,2.8104;-1.2363,2.1534,2.3518;-1.6956,1.5801,3.7385;-.3722,-2.9213,1.4477;-.0881,-2.0394,1.7889;-.0012,-2.9267,.549;.4049,-.3517,1.9056;.2969,-.2163,.9357;-.2892,.2087,2.3154;3.8297,.8266,-.3657;4.7315,.562,-.586;3.2467,.286,-.9286;.3007,2.6096,-1.1056;1.2229,2.9441,-.9715;-.0164,3.0103,-1.9244;-.5294,3.4398,1.4663;.3784,3.5248,1.8263;.2262,.869,-1.0179;-.3842,3.1661,.5384;-1.89,-2.7499,1.269; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF155 water EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7393,-.9969,-1.6634;2.0578,-.5496,-1.9952;.0534,-1.215,-2.9061;.846,-2.2652,-1.0219;.0472,-.0778,-.8141;-.8904,-4.3011,-2.5236;-3.2448,.1262,.4693;-2.6701,.0904,-1.2418;-1.6911,.0302,-1.1439;-2.8976,-2.6005,1.1355;-3.0855,-2.6903,.1258;-2.8348,.793,-1.8826;-3.0932,-1.6126,1.3441;-1.3994,-3.6139,-2.972;-.8188,-2.8324,-2.9657;-3.4448,-.1106,1.4007;-2.8092,.4104,1.9396;2.1366,3.4995,2.2629;2.5439,3.9968,2.9823;2.4241,2.5576,2.3719;2.8158,3.4294,-.4689;3.2664,2.5606,-.4769;2.6467,3.6006,.4792;-3.3902,-2.5716,-1.3703;-2.7034,-3.0183,-1.916;-3.2104,-1.6125,-1.4833;2.8527,.8858,2.2773;1.9886,.4248,2.1912;3.2528,.817,1.3877;-1.5786,1.3433,2.8104;-1.2363,2.1534,2.3519;-1.6956,1.5801,3.7385;-.3722,-2.9213,1.4477;-.0881,-2.0394,1.7889;-.0012,-2.9267,.549;.4049,-.3517,1.9056;.2969,-.2163,.9357;-.2892,.2087,2.3154;3.8297,.8266,-.3657;4.7316,.562,-.586;3.2467,.286,-.9286;.3007,2.6096,-1.1056;1.2229,2.9441,-.9715;-.0164,3.0103,-1.9244;-.5294,3.4398,1.4663;.3784,3.5248,1.8263;.2262,.869,-1.0179;-.3842,3.1661,.5384;-1.89,-2.7499,1.269; Optimization 15-agua-BF3/ CONF155 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF155/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 5 5 5 6 7 7 8 8 8 10 10 10 11 13 14 14 16 17 18 18 18 18 20 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 41 9 37 47 14 8 16 9 12 26 11 13 49 24 16 15 25 17 30 19 20 23 46 27 22 23 43 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 47 46 48 1.4313 1.436 1.4253 1.4301 1.8026 1.7726 1.7729 0.9849 0.9656 1.8054 0.9816 0.9857 0.965 1.8029 1.031 1.0285 1.0273 1.5314 1.5436 0.9735 1.7806 0.9829 1.7728 0.9647 0.9908 1.8579 1.8118 1.7284 0.9788 0.9782 1.7394 1.8266 0.9844 0.9823 0.9831 0.9778 1.7868 0.9918 0.9649 1.7875 1.7143 0.9874 0.9723 1.5379 1.7621 0.9852 0.9817 0.9654 0.9741 0.9901 0.9652 1.7444 0.9803 0.9782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 4 1 1 1 1 9 9 37 8 7 7 7 9 9 12 11 11 13 6 6 15 7 7 13 19 19 19 20 20 23 22 22 23 11 11 25 8 20 20 28 17 17 17 31 31 32 34 34 35 28 28 28 34 34 37 22 22 40 43 43 44 31 31 46 1 1 1 1 1 1 2 5 5 5 5 5 5 7 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 41 9 37 47 37 47 47 16 9 12 26 12 26 26 13 49 49 15 25 25 13 17 17 20 23 46 23 46 46 23 43 43 25 26 26 24 28 29 29 31 32 38 32 38 38 35 49 49 34 37 38 37 38 38 40 41 41 44 47 47 46 48 48 106.6695 108.2668 112.4973 106.8639 112.3594 109.9259 127.9737 113.7823 117.8892 114.0175 109.0593 94.6531 104.6964 163.6064 102.8963 124.0924 92.8825 106.2563 104.6736 123.2005 104.334 107.0667 107.4517 104.7152 110.4041 99.4625 98.8351 105.1058 112.8679 106.5912 124.8864 125.6036 94.4534 108.7424 91.9676 104.0507 99.8774 99.8252 111.5699 98.7258 104.567 164.0855 103.9115 102.6695 104.3002 116.2486 121.1553 91.754 106.629 98.1327 120.6385 102.39 102.9799 105.6581 132.4383 101.2356 108.1763 92.0463 112.1161 104.7735 122.3052 107.881 105.9669 106.2979 111.7213 116.2908 104.9013 109.9499 103.6033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 5 10 10 16 18 21 18 14 27 30 33 5 30 2 21 18 5 10 5 10 10 16 18 21 18 14 27 30 33 5 30 2 21 18 5 10 9 11 13 17 20 22 23 25 28 31 34 37 38 41 43 46 47 49 9 11 13 17 20 22 23 25 28 31 34 37 38 41 43 46 47 49 8 24 16 30 27 39 21 24 36 45 36 36 36 39 42 45 42 33 8 24 16 30 27 39 21 24 36 45 36 36 36 39 42 45 42 33 6 1 1 1 7 5 1 5 2 1 3 7 8 18 2 1 7 3 6 1 1 1 7 5 1 5 2 1 3 7 8 18 2 1 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.6436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2773 175.7305 175.8493 174.6991 170.9988 165.6048 174.4559 176.3376 174.1316 163.5511 178.4869 172.9269 175.1195 179.4541 170.7514 169.0812 178.5151 175.1698 189.3253 171.1195 179.0242 171.6969 185.0295 181.027 175.0058 182.8578 182.1401 178.8309 176.3419 174.5865 185.0872 170.4529 182.6321 174.1944 178.4208 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 9 9 9 47 47 47 1 1 9 9 37 37 16 16 16 8 8 7 9 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 7 13 13 13 19 19 20 20 46 46 19 19 23 23 46 46 19 19 20 20 23 23 23 23 43 43 22 22 23 23 11 25 20 20 20 29 29 29 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 35 35 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 39 39 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 8 8 8 16 16 26 26 26 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 30 30 30 30 30 30 21 21 21 21 21 21 27 27 27 27 27 27 45 45 45 45 45 45 39 39 39 39 42 42 42 42 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 36 36 36 36 36 36 41 41 41 9 37 47 9 37 47 9 37 47 22 40 7 12 26 7 12 26 7 12 26 28 34 38 28 34 38 28 34 38 43 44 43 44 43 44 9 12 26 13 17 24 24 24 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 31 32 38 31 32 38 22 43 22 43 22 43 28 29 28 29 28 29 31 48 31 48 31 48 40 41 40 41 44 47 44 47 8 8 34 37 38 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 28 37 38 28 37 38 162.6789 -82.6297 39.049 144.3373 -86.0968 37.2746 23.9342 153.5001 -83.1285 -94.9323 34.6336 158.005 -81.1929 146.9639 137.5262 -91.4801 41.8777 4.1672 135.1609 -91.4813 -102.9485 28.0452 161.4029 79.3255 -54.4468 -167.3077 -150.0286 76.1991 -36.6618 -49.371 176.8568 63.9958 -61.7288 64.1713 179.4822 -54.6178 70.0103 -164.0896 -63.9752 175.9088 41.7918 -10.853 105.8462 -44.1969 59.937 -178.9197 -26.0661 -135.6558 85.5509 -24.0389 133.2768 24.891 21.4683 -86.9175 115.7976 9.0847 4.8125 -101.9004 26.1369 130.1106 -82.9873 20.9865 24.7481 157.6046 -74.587 129.9542 -97.1894 30.6191 103.5913 -155.8565 -8.7531 91.7991 -117.4976 -16.9454 131.2214 -121.5567 -100.9953 6.2267 -9.1927 98.0293 -90.7725 156.0097 38.1179 -75.0998 132.586 19.3682 -113.6678 122.0892 145.3499 21.1069 -119.7541 10.6259 134.7802 -94.8397 13.8269 -101.2718 -176.4709 81.4379 -27.7542 77.3856 -24.7056 -133.8977 165.4615 -36.1698 60.2585 48.966 -152.6653 -56.237 -65.4408 92.9279 -170.6438 -150.8196 -41.0618 67.8808 177.6386 -56.8025 52.9553 -71.969 29.8947 134.36 -178.5858 -76.7221 27.7432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00033 0.00059 0.00087 0.00100 0.00103 0.00134 0.00140 0.00145 0.00180 0.00201 0.00206 0.00229 0.00271 0.00288 0.00294 0.00331 0.00391 0.00401 0.00424 0.00437 0.00472 0.00507 0.00547 0.00575 0.00596 0.00612 0.00651 0.00661 0.00685 0.00737 0.00750 0.00782 0.00809 0.00834 0.00900 0.00909 0.00929 0.00975 0.01008 0.01019 0.01042 0.01070 0.01131 0.01177 0.01187 0.01217 0.01250 0.01252 0.01305 0.01327 0.01371 0.01404 0.01424 0.01439 0.01507 0.01532 0.01560 0.01578 0.01583 0.01654 0.01697 0.01742 0.01798 0.01827 0.01881 0.01970 0.02001 0.02031 0.02119 0.02211 0.02312 0.02403 0.02551 0.02612 0.02707 0.02967 0.03085 0.03165 0.03248 0.03352 0.03759 0.03898 0.04078 0.04175 0.04286 0.04520 0.05014 0.05373 0.05578 0.05703 0.05906 0.06033 0.06267 0.06360 0.06602 0.07017 0.07325 0.07660 0.08087 0.08737 0.10718 0.13605 0.14630 0.17202 0.20617 0.22151 0.22902 0.27753 0.30794 0.31623 0.32394 0.36166 0.38533 0.39676 0.39811 0.41992 0.42419 0.42713 0.43396 0.43803 0.44078 0.44779 0.44983 0.45115 0.45472 0.46030 0.46282 0.46641 0.46835 0.48232 0.48412 0.49376 0.49630 0.52579 0.52682 0.52711 0.52731 0.52750 0.52826 0.58913 Angle between quadratic step and forces= 67.71 degrees. 1 2 3 0.00133523 0.00000433 0.00000000 0.00000321 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 2.70484 2.71371 2.69340 2.70247 3.40642 3.34969 3.35034 1.86122 1.82475 3.41179 1.85492 1.86275 1.82365 3.40692 1.94825 1.94354 1.94128 2.89385 2.91700 1.83964 3.36483 1.85736 3.35018 1.82303 1.87241 3.51101 3.42380 3.26623 1.84967 1.84853 3.28690 3.45173 1.86022 1.85627 1.85780 1.84776 3.37650 1.87428 1.82337 3.37780 3.23959 1.86593 1.83730 2.90613 3.32990 1.86176 1.85523 1.82430 1.84081 1.87103 1.82403 3.29636 1.85244 1.84853 1.86173 1.88961 1.96345 1.86513 1.96104 1.91857 2.23356 1.98588 2.05755 1.98998 1.90344 1.65201 1.82730 2.85547 1.79588 2.16582 1.62111 1.85452 1.82690 2.15025 1.82097 1.86867 1.87539 1.82762 1.92691 1.73595 1.72500 1.83444 1.96992 1.86037 2.17968 2.19220 1.64852 1.89791 1.60514 1.81603 1.74319 1.74228 1.94726 1.72309 1.82504 2.86383 1.81360 1.79192 1.82038 2.02892 2.11456 1.60141 1.86103 1.71274 2.10554 1.78704 1.79734 1.84408 2.31148 1.76690 1.88803 1.60651 1.95680 1.82864 2.13463 1.88288 1.84947 1.85525 1.94990 2.02966 1.83087 1.91899 1.80822 3.17028 3.09407 3.06707 3.06915 3.04907 2.98449 2.89035 3.04483 3.07767 3.03917 2.85451 3.11518 3.01814 3.05641 3.13206 2.98017 2.95102 3.11568 3.05729 3.30435 2.98660 3.12456 2.99668 3.22937 3.15952 3.05443 3.19147 3.17894 3.12119 3.07775 3.04711 3.23038 2.97497 3.18753 3.04027 3.11403 2.83928 -1.44216 0.68153 2.51916 -1.50267 0.65056 0.41773 2.67908 -1.45087 -1.65688 0.60447 2.75771 -1.41708 2.56500 2.40029 -1.59663 0.73090 0.07273 2.35900 -1.59665 -1.79679 0.48948 2.81701 1.38449 -0.95028 -2.92007 -2.61849 1.32993 -0.63987 -0.86169 3.08673 1.11694 -1.07737 1.12000 3.13255 -0.95326 1.22191 -2.86390 -1.11658 3.07019 0.72940 -0.18942 1.84737 -0.77138 1.04610 -3.12274 -0.45494 -2.36764 1.49314 -0.41956 2.32612 0.43443 0.37469 -1.51700 2.02105 0.15856 0.08399 -1.77850 0.45617 2.27086 -1.44840 0.36628 0.43194 2.75072 -1.30179 2.26813 -1.69627 0.53440 1.80801 -2.72021 -0.15277 1.60220 -2.05072 -0.29575 2.29024 -2.12156 -1.76270 0.10868 -0.16044 1.71093 -1.58428 2.72288 0.66528 -1.31074 2.31406 0.33804 -1.98388 2.13086 2.53683 0.36839 -2.09010 0.18546 2.35236 -1.65527 0.24133 -1.76753 -3.08000 1.42136 -0.48440 1.35063 -0.43119 -2.33696 2.88785 -0.63128 1.05171 0.85462 -2.66451 -0.98152 -1.14216 1.62190 -2.97830 -2.63230 -0.71666 1.18474 3.10038 -0.99139 0.92424 -1.25610 0.52176 2.34502 -3.11691 -1.33905 0.48421 0.00001 -0.00000 -0.00001 -0.00000 0.00001 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0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00041 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00005 0.00003 0.00005 -0.00160 0.00037 0.00077 0.00010 -0.00250 0.00031 0.00082 0.00120 0.00216 0.00141 -0.00097 0.00018 0.00054 -0.00269 -0.00009 -0.00015 -0.00014 0.00004 0.00000 0.00001 -0.00074 -0.00020 0.00042 -0.00004 -0.00138 0.00087 0.00080 0.00018 -0.00038 -0.00009 -0.00045 -0.00027 -0.00063 -0.00021 -0.00005 0.00109 -0.00068 -0.00083 0.00007 0.00085 0.00135 -0.00119 -0.00010 -0.00113 -0.00040 0.00000 -0.00032 0.00049 -0.00183 -0.00026 0.00059 0.00031 0.00111 0.00018 -0.00035 0.00076 -0.00008 0.00006 0.00092 0.00060 -0.00041 0.00081 0.00002 -0.00111 -0.00026 -0.00040 0.00003 0.00011 -0.00026 0.00018 -0.00043 0.00024 0.00073 0.00010 0.00063 0.00062 0.00025 -0.00085 0.00004 -0.00007 -0.00009 -0.00040 0.00019 -0.00032 -0.00091 -0.00023 -0.00015 0.00059 -0.00004 0.00013 0.00024 0.00003 0.00030 0.00030 -0.00018 -0.00026 -0.00017 -0.00012 -0.00022 -0.00006 -0.00012 -0.00006 0.00042 -0.00220 -0.00025 0.00046 -0.00216 -0.00021 0.00047 -0.00215 -0.00020 -0.00028 -0.00036 -0.00228 0.00107 -0.00185 -0.00106 0.00230 -0.00062 -0.00170 0.00165 -0.00127 0.00025 0.00215 0.00078 -0.00084 0.00107 -0.00031 -0.00102 0.00089 -0.00049 -0.00182 -0.00032 -0.00248 -0.00098 -0.00002 0.00148 0.00532 0.00216 0.00589 -0.00595 -0.00584 0.00500 0.00704 0.00591 0.00013 0.00074 -0.00025 0.00035 0.00154 0.00188 0.00188 0.00222 -0.00084 -0.00085 -0.00056 -0.00057 -0.00203 -0.00256 -0.00200 -0.00254 -0.00142 0.00088 0.00027 -0.00222 0.00008 -0.00053 0.00050 0.00002 0.00045 -0.00003 0.00028 -0.00020 0.00089 0.00054 -0.00030 -0.00065 -0.00051 -0.00086 -0.00015 -0.00094 0.00085 0.00007 0.00160 0.00082 -0.00022 -0.00059 0.00019 -0.00017 -0.00048 0.00084 -0.00021 0.00111 -0.00585 -0.00508 0.00008 0.00051 0.00024 0.00114 0.00157 0.00130 0.00203 0.00108 0.00194 0.00137 0.00042 0.00128 0.00257 0.00161 0.00247 0.00058 0.00080 -0.00211 -0.00189 -0.00104 -0.00081 -0.00039 -0.00067 -0.00028 -0.00088 -0.00117 -0.00077 0.00003 0.00001 -0.00002 -0.00002 0.00094 -0.00067 -0.00040 -0.00001 -0.00001 -0.00045 -0.00001 0.00004 -0.00001 -0.00053 0.00000 -0.00011 0.00004 0.00012 0.00056 -0.00000 0.00034 -0.00003 0.00016 0.00000 -0.00006 -0.00071 0.00011 0.00054 -0.00001 0.00006 -0.00058 0.00023 -0.00002 0.00006 0.00002 -0.00002 -0.00053 0.00003 -0.00000 -0.00010 -0.00024 0.00001 -0.00001 -0.00022 -0.00047 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00041 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00005 0.00003 0.00005 -0.00160 0.00037 0.00076 0.00010 -0.00250 0.00031 0.00082 0.00120 0.00216 0.00141 -0.00098 0.00018 0.00054 -0.00269 -0.00009 -0.00015 -0.00014 0.00004 0.00000 0.00001 -0.00074 -0.00020 0.00042 -0.00004 -0.00138 0.00087 0.00080 0.00018 -0.00039 -0.00009 -0.00045 -0.00027 -0.00063 -0.00021 -0.00005 0.00109 -0.00068 -0.00083 0.00007 0.00085 0.00135 -0.00119 -0.00010 -0.00113 -0.00040 0.00000 -0.00032 0.00049 -0.00183 -0.00026 0.00059 0.00031 0.00111 0.00018 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0.00028 -0.00020 0.00089 0.00054 -0.00030 -0.00065 -0.00051 -0.00086 -0.00015 -0.00094 0.00085 0.00007 0.00160 0.00082 -0.00022 -0.00059 0.00019 -0.00017 -0.00048 0.00084 -0.00021 0.00111 -0.00585 -0.00508 0.00008 0.00051 0.00024 0.00114 0.00157 0.00130 0.00204 0.00108 0.00194 0.00137 0.00042 0.00128 0.00257 0.00161 0.00247 0.00058 0.00080 -0.00211 -0.00189 -0.00104 -0.00082 -0.00039 -0.00067 -0.00028 -0.00088 -0.00117 -0.00077 2.70486 2.71372 2.69338 2.70245 3.40735 3.34902 3.34994 1.86121 1.82474 3.41134 1.85491 1.86279 1.82364 3.40640 1.94825 1.94343 1.94131 2.89397 2.91756 1.83964 3.36517 1.85733 3.35034 1.82303 1.87235 3.51030 3.42391 3.26677 1.84966 1.84859 3.28632 3.45196 1.86020 1.85633 1.85782 1.84774 3.37598 1.87432 1.82336 3.37770 3.23934 1.86594 1.83729 2.90591 3.32943 1.86178 1.85524 1.82432 1.84079 1.87107 1.82403 3.29595 1.85243 1.84852 1.86170 1.88964 1.96343 1.86508 1.96107 1.91862 2.23196 1.98625 2.05832 1.99009 1.90095 1.65232 1.82812 2.85667 1.79804 2.16723 1.62013 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2099.7749405722 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0578255474 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431338 0.000000 1.436034 2.300030 0.000000 1.425286 2.314962 2.298077 0.000000 1.430086 2.379150 2.381138 2.337926 0.000000 3.783315 4.800532 3.249778 3.068410 4.651635 0.000000 4.656478 5.886279 4.906191 4.967581 3.539169 5.839669 0.000000 3.603319 4.830171 3.448424 4.237928 2.755874 4.908723 1.805441 0.000000 2.689180 3.887854 2.774782 3.423539 1.772582 4.615746 2.241801 0.985725 0.000000 4.861266 6.209916 5.192523 4.333671 4.340076 4.506587 2.828331 3.597849 3.684026 0.000000 4.549496 5.961136 4.606714 4.117601 4.185952 3.799000 2.841842 3.126536 3.310255 1.030969 0.000000 4.003248 5.074778 3.663568 4.862248 3.194664 5.490099 2.478738 0.965034 1.560617 4.541863 4.028582 0.000000 4.910384 6.230053 5.303138 4.641193 4.107929 5.199903 1.952350 3.125091 3.294668 1.028477 1.626556 4.032978 0.000000 3.624168 4.721860 2.805235 3.265494 4.387801 0.965617 5.407097 4.281352 4.087365 4.488105 3.645903 4.761049 5.050031 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2.720846 3.031972 2.999614 6.366911 6.430710 5.504282 4.574652 4.300096 4.259661 4.524434 3.811095 5.339506 6.128835 5.490148 5.786154 4.224549 3.486054 4.220814 4.022449 4.908666 3.756199 0.000000 4.030401 3.735107 4.733766 5.223127 3.246367 7.705053 5.475065 4.834448 4.124506 7.222181 7.177222 4.682143 6.689818 7.340634 6.443109 6.061831 5.581372 3.406556 4.299475 3.573543 1.739351 2.137166 2.136094 7.201561 7.201212 6.378025 4.176928 4.115243 3.769704 4.971276 4.209189 5.706305 6.542114 5.845747 6.186807 4.450639 3.805627 4.535655 3.412620 4.258361 3.341071 0.990104 0.000000 4.086240 4.120776 4.338468 5.421212 3.282326 7.387842 4.946800 4.004264 3.506413 7.010427 6.791188 3.586372 6.443723 6.847632 5.988830 5.705346 5.430526 4.733786 5.621761 4.961791 3.211728 3.615824 3.635698 6.545831 6.600318 5.636275 5.513555 5.257684 5.144774 5.257239 4.528713 6.077359 6.832438 6.268444 6.431725 5.113658 4.323184 5.089177 4.689420 5.507155 4.365926 0.965236 1.564730 0.000000 5.575773 5.881413 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6.941089 7.632500 6.358658 6.257977 6.865243 6.847579 6.340619 6.695387 4.775433 6.148219 0.000000 BF3H30O15 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7607,-1.936,-.1167;.2723,-2.9233,-.0324;-1.7095,-2.4141,-1.0827;-1.4361,-1.8879,1.1375;-.2536,-.6404,-.4472;-4.4378,-2.3308,.6809;-1.7263,2.4908,-1.1904;-1.9131,.8982,-2.0201;-1.3317,.3045,-1.4899;-3.3194,2.0149,1.0976;-3.8012,1.4054,.4199;-1.6885,.7406,-2.9453;-2.6505,2.55,.5283;-4.3767,-2.1297,-.2616;-3.4471,-2.3039,-.4918;-1.7444,3.2159,-.5291;-.8135,3.3117,-.2286;4.5658,1.0814,.2161;5.3939,1.4487,.5478;4.0814,.7211,1.0018;4.1129,-1.3071,-1.2048;3.7467,-1.8383,-.4687;4.4186,-.4837,-.7742;-4.346,.5856,-.7532;-4.4185,-.3691,-.5247;-3.5655,.6388,-1.3474;3.086,-.067,2.1746;2.1952,.3225,2.0286;3.0138,-.975,1.8192;.8815,3.3558,.2892;1.5484,3.0195,-.3634;1.2611,4.1479,.6885;-1.9234,.4819,2.6071;-1.0005,.7654,2.4001;-1.9695,-.3968,2.1934;.5746,.9643,1.6357;.3189,.389,.8779;.6857,1.8581,1.2451;2.8491,-2.587,.9349;3.1384,-3.4072,1.3538;1.9288,-2.7395,.6543;1.7883,-.3082,-2.2055;2.6359,-.7354,-1.9238;1.6453,-.5695,-3.1236;2.66,2.2669,-1.4296;3.3829,1.9426,-.8524;.4903,-.6537,-1.0926;2.2705,1.4466,-1.7933;-2.7755,1.404,1.719; 0.2749765 0.1708691 0.1397214 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. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.79D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94589471862 -1471.94589472 1 1.467094626059e+03 -7.683945366839e+03 2.645170931927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.11D+01 1.12D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 2.76D+00 1.41D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.35D-02 1.29D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 9.31D-05 5.66D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.44D-07 2.86D-05. 93 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 1.79D-10 1.01D-06. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.63D-13 3.67D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.71D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 839 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.761 2.478 186.987 -0.095 -1.323 182.346 176.758 2.677 174.327 0.194 -0.103 171.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22405S Fri Jul 19 08:22:31 2024 -24.64649 -24.64442 -24.64276 -19.17024 -19.13687 -19.13238 -19.13115 -19.13043 -19.13011 -19.12943 -19.12690 -19.12408 -19.12377 -19.11932 -19.11612 -19.11571 -19.11272 -19.11170 -6.85438 -1.19812 -1.15619 -1.15241 -1.07529 -1.02998 -1.02697 -1.02569 -1.02212 -1.02141 -1.02057 -1.01649 -1.00986 -1.00821 -1.00358 -1.00070 -0.99595 -0.99473 -0.98957 -0.57892 -0.57146 -0.56193 -0.55058 -0.54545 -0.54238 -0.54044 -0.53944 -0.53840 -0.53551 -0.53397 -0.53103 -0.52984 -0.52626 -0.52340 -0.52240 -0.51829 -0.49942 -0.49633 -0.44355 -0.44219 -0.43985 -0.43307 -0.42864 -0.42311 -0.42110 -0.41436 -0.41388 -0.41143 -0.40383 -0.39860 -0.39480 -0.39237 -0.38962 -0.38686 -0.38071 -0.37960 -0.37291 -0.36868 -0.35491 -0.33507 -0.33334 -0.33300 -0.33053 -0.32996 -0.32795 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49.89531 49.90180 49.91242 49.91882 49.92619 49.93055 49.93567 49.93686 49.94711 49.95040 49.97112 49.97572 49.98896 49.99571 66.84480 66.85645 66.86891 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.129065 -0.489332 -0.482324 -0.504489 -0.996891 0.308532 0.351825 -0.714708 0.400324 -0.658736 0.480851 0.348551 0.445320 -0.660496 0.327478 -0.733206 0.428470 -0.772227 0.355767 0.404090 -0.736281 0.384035 0.367065 -0.785926 0.449837 0.360516 -0.763652 0.391956 0.376400 -0.807772 0.430567 0.345645 -0.653522 0.353711 0.312693 -0.819336 0.405834 0.441479 -0.706389 0.354453 0.334756 -0.774359 0.421496 0.333587 -0.710184 0.368011 0.497718 0.350375 0.509422 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.129065 -0.489332 -0.482324 -0.504489 -0.499174 0.034166 0.776857 -0.024486 0.047089 -0.012370 0.014819 0.024428 0.004704 -0.031560 0.012882 0.027978 -0.017180 -0.019275 0.008202 0.00000 2.16933228e+00 9.32005060e-01 -4.06242149e-01 1.90761344e+02 2.47825228e+00 1.86986915e+02 -9.53337017e-02 -1.32342290e+00 1.82345586e+02 -10.4517 -1.6540 0.0003 0.0005 0.0009 7.1936 25.7871 27.7217 34.6552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4478 27.3781 34.5819 42.5646 45.6258 48.3507 52.4924 57.8339 63.2519 65.9384 69.1453 74.5200 77.7176 78.9253 86.9492 93.4216 97.1883 121.2503 127.5088 142.0156 150.9383 163.9803 166.8447 167.1530 172.5611 176.3724 180.5889 189.9439 195.3835 198.0387 205.4976 211.4559 220.9052 232.2930 235.3306 239.7583 243.8811 255.6587 260.4987 262.6747 264.6324 270.2313 272.7721 280.5808 297.2756 301.9367 312.1652 331.6369 343.4935 354.7822 361.0570 370.1861 410.2757 430.0420 446.3608 454.8276 472.1359 495.1507 506.5423 510.6828 514.9132 522.4438 535.3833 567.2103 571.5016 584.4184 604.4664 626.2106 629.8446 643.4079 648.0792 657.4740 669.6440 671.7648 687.8262 701.2668 726.0630 736.7244 748.4545 756.2709 764.7195 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF155/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF155 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2099.7749405722 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0578255474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431338 0.000000 1.436034 2.300030 0.000000 1.425286 2.314962 2.298077 0.000000 1.430086 2.379150 2.381138 2.337926 0.000000 3.783315 4.800532 3.249778 3.068410 4.651635 0.000000 4.656478 5.886279 4.906191 4.967581 3.539169 5.839669 0.000000 3.603319 4.830171 3.448424 4.237928 2.755874 4.908723 1.805441 0.000000 2.689180 3.887854 2.774782 3.423539 1.772582 4.615746 2.241801 0.985725 0.000000 4.861266 6.209916 5.192523 4.333671 4.340076 4.506587 2.828331 3.597849 3.684026 0.000000 4.549496 5.961136 4.606714 4.117601 4.185952 3.799000 2.841842 3.126536 3.310255 1.030969 0.000000 4.003248 5.074778 3.663568 4.862248 3.194664 5.490099 2.478738 0.965034 1.560617 4.541863 4.028582 0.000000 4.910384 6.230053 5.303138 4.641193 4.107929 5.199903 1.952350 3.125091 3.294668 1.028477 1.626556 4.032978 0.000000 3.624168 4.721860 2.805235 3.265494 4.387801 0.965617 5.407097 4.281352 4.087365 4.488105 3.645903 4.761049 5.050031 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8.815835 6.965765 6.468478 5.685247 8.460305 8.522335 6.393632 7.976534 8.581426 7.658676 7.431183 6.823189 2.815869 3.508111 2.997290 0.000000 4.522156 3.665935 5.520791 5.426189 4.175904 8.279540 7.015471 6.475238 5.605729 8.199455 8.263282 6.505774 7.821496 8.131326 7.208866 7.463309 6.882992 3.108792 3.814563 2.970698 0.978801 0.000000 5.419107 4.867645 6.432423 6.316952 4.686288 9.163283 6.839712 6.599427 5.847999 8.344108 8.518185 6.596107 7.802089 8.962744 8.078491 7.192330 6.486711 1.857947 2.536320 2.172465 0.978202 1.542673 0.000000 4.429252 5.844669 4.007222 4.261519 4.282982 3.251196 3.268559 2.760683 3.115731 2.553883 1.531358 3.448374 2.894048 2.759613 3.037364 3.706390 4.492829 8.978003 9.864185 8.609215 8.679812 8.452676 8.829598 0.000000 4.000222 5.363765 3.439795 3.736945 4.174469 2.302566 3.983791 3.181104 3.303667 3.086060 2.102965 3.813637 3.571536 1.780594 2.165215 4.472600 5.160715 9.130764 10.036857 8.704454 8.609778 8.296566 8.841431 0.984386 0.000000 4.001468 5.398756 3.582631 4.134420 3.662695 3.700409 2.614826 1.802866 2.263254 2.816415 1.940713 2.467179 2.829830 3.082460 3.066835 3.260063 3.996263 8.292087 9.193407 8.000049 7.922486 7.770273 8.083025 0.982295 1.555739 0.000000 4.851794 4.576656 6.254294 4.983971 4.284353 7.997683 6.405031 6.596783 5.751705 6.820792 7.258069 7.047013 6.516605 8.116751 7.402305 6.435804 5.691784 2.710043 3.204780 1.728415 3.743397 3.249846 3.262742 8.014463 7.980929 7.559431 0.000000 4.294187 4.298813 5.693516 4.343455 3.612948 7.269960 5.517462 5.796639 4.981845 5.843107 6.302128 6.324291 5.540172 7.378888 6.714552 5.516685 4.804402 3.079088 3.700425 2.184256 4.097336 3.648686 3.667369 7.112963 7.123127 6.684539 0.983106 0.000000 4.349426 3.839216 5.727290 4.593359 3.990566 7.658962 6.598411 6.520975 5.609829 7.040583 7.353090 6.910466 6.795318 7.764179 6.989214 6.761547 6.100598 3.034399 3.627150 2.164447 3.234672 2.552881 2.990183 7.951014 7.816667 7.477900 0.977790 1.548368 0.000000 5.555610 6.316717 6.472064 5.795417 4.219003 7.796490 3.120635 4.379744 4.168189 4.483212 5.074288 4.889332 3.630681 7.618591 7.167883 2.753960 1.772838 4.330349 4.905637 4.205773 5.866572 5.980166 5.327615 6.007247 6.529015 5.462289 4.486620 3.735268 5.063936 0.000000 5.472670 6.087246 6.376211 5.936527 4.080313 8.096341 3.418700 4.384799 4.115240 5.180681 5.642403 4.726169 4.318187 7.850608 7.301364 3.302777 2.383694 3.632715 4.252680 3.682724 5.099449 5.333105 4.547439 6.389013 6.863925 5.726119 4.281602 3.662519 4.782000 0.991828 0.000000 6.461437 7.176270 7.417699 6.626231 5.148958 8.628451 3.898846 5.288886 5.122480 5.069285 5.763632 5.789113 4.228430 8.490918 8.073756 3.373962 2.417422 4.532972 4.938198 4.449206 6.440128 6.584270 5.793236 6.797600 7.357550 6.305141 4.827432 4.159612 5.531278 0.964884 1.569223 0.000000 3.823278 4.835606 4.695503 2.830750 3.657434 4.235947 4.300729 4.645880 4.143349 2.564711 3.027034 5.563360 3.021127 4.590028 4.436840 4.164491 4.157063 6.941609 7.662821 6.220279 7.359938 6.855259 7.251726 4.143839 4.093684 4.284765 5.057884 4.162080 5.207605 4.636787 5.226593 5.221275 0.000000 3.699922 4.598168 4.768876 2.970484 3.262102 4.935231 4.049173 4.515309 3.931175 2.938541 3.489181 5.389473 3.067694 5.183109 4.875373 3.890815 3.664497 5.987762 6.692287 5.270954 6.590745 6.127459 6.403426 4.600821 4.639437 4.542983 4.176496 3.247572 4.413737 3.835106 4.383495 4.414248 0.987407 0.000000 3.027744 4.045118 3.856242 1.903419 3.158591 3.481450 4.455099 4.408343 3.803353 2.973114 3.122236 5.270530 3.452488 3.850290 3.609837 4.529282 4.577695 6.986017 7.767464 6.267588 7.026554 6.468399 7.044341 3.910925 3.658800 4.019571 5.066237 4.229533 5.030636 5.082908 5.530281 5.775402 0.972259 1.527164 0.000000 3.642207 4.241096 4.901112 3.525058 2.756702 6.073993 3.951152 4.422373 3.720008 4.069012 4.562915 5.114325 3.760609 6.139074 5.601904 3.890196 3.303400 4.237697 4.964226 3.571871 5.074164 4.727080 4.762423 5.482912 5.601513 5.113253 2.767826 1.786769 3.121561 2.761577 3.027938 3.391695 2.723361 1.762107 2.938734 0.000000 2.749614 3.435386 3.976936 2.886428 1.772926 5.482872 3.588661 3.693092 2.887517 3.991114 4.268192 4.332346 3.689070 5.448936 4.828052 3.771993 3.323935 4.353566 5.194977 3.779172 4.648575 4.304004 4.505454 4.945679 4.998506 4.483603 3.089710 2.202076 3.163739 3.076494 3.157857 3.879805 2.833159 2.049296 2.754039 0.985198 0.000000 4.282762 4.966339 5.422921 4.306517 3.160491 6.641927 3.485675 4.282081 3.736800 4.010877 4.584502 4.944116 3.481769 6.618219 6.117104 3.300961 2.555767 4.088664 4.777144 3.589262 5.269413 5.096153 4.847332 5.561473 5.843457 5.126445 3.214263 2.291452 3.711667 1.787456 2.163405 2.425669 3.249105 2.317636 3.610252 0.981745 1.558113 0.000000 3.815740 2.772830 4.988166 4.346525 3.914894 7.295841 7.157923 6.599754 5.631947 7.697692 7.773694 6.835036 7.536529 7.338491 6.461991 7.544321 7.040052 4.113450 4.786699 3.530753 2.795270 1.826578 3.131842 8.042626 7.737428 7.534048 2.818380 3.176250 1.845924 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6.941089 7.632500 6.358658 6.257977 6.865243 6.847579 6.340619 6.695387 4.775433 6.148219 0.000000 BF3H30O15 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7607,-1.936,-.1167;.2723,-2.9233,-.0324;-1.7095,-2.4141,-1.0827;-1.4361,-1.8879,1.1375;-.2536,-.6404,-.4472;-4.4378,-2.3308,.6809;-1.7263,2.4908,-1.1904;-1.9131,.8982,-2.0201;-1.3317,.3045,-1.4899;-3.3194,2.0149,1.0976;-3.8012,1.4054,.4199;-1.6885,.7406,-2.9453;-2.6505,2.55,.5283;-4.3767,-2.1297,-.2616;-3.4471,-2.3039,-.4918;-1.7444,3.2159,-.5291;-.8135,3.3117,-.2286;4.5658,1.0814,.2161;5.3939,1.4487,.5478;4.0814,.7211,1.0018;4.1129,-1.3071,-1.2048;3.7467,-1.8383,-.4687;4.4186,-.4837,-.7742;-4.346,.5856,-.7532;-4.4185,-.3691,-.5247;-3.5655,.6388,-1.3474;3.086,-.067,2.1746;2.1952,.3225,2.0286;3.0138,-.975,1.8192;.8815,3.3558,.2892;1.5484,3.0195,-.3634;1.2611,4.1479,.6885;-1.9234,.4819,2.6071;-1.0005,.7654,2.4001;-1.9695,-.3968,2.1934;.5746,.9643,1.6357;.3189,.389,.8779;.6857,1.8581,1.2451;2.8491,-2.587,.9349;3.1384,-3.4072,1.3538;1.9288,-2.7395,.6543;1.7883,-.3082,-2.2055;2.6359,-.7354,-1.9238;1.6453,-.5695,-3.1236;2.66,2.2669,-1.4296;3.3829,1.9426,-.8524;.4903,-.6537,-1.0926;2.2705,1.4466,-1.7933;-2.7755,1.404,1.719; 0.2749765 0.1708691 0.1397214 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. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.79D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94589471863 -1471.94589472 1 1.467094602458e+03 -7.683945363460e+03 2.645170952149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT228S Fri Jul 19 08:22:47 2024 -24.64649 -24.64442 -24.64276 -19.17023 -19.13687 -19.13238 -19.13116 -19.13043 -19.13011 -19.12943 -19.12690 -19.12408 -19.12377 -19.11932 -19.11612 -19.11571 -19.11272 -19.11170 -6.85438 -1.19812 -1.15619 -1.15241 -1.07529 -1.02998 -1.02697 -1.02569 -1.02212 -1.02141 -1.02057 -1.01649 -1.00986 -1.00821 -1.00358 -1.00070 -0.99595 -0.99473 -0.98957 -0.57892 -0.57146 -0.56193 -0.55058 -0.54545 -0.54238 -0.54044 -0.53944 -0.53840 -0.53551 -0.53397 -0.53103 -0.52984 -0.52625 -0.52340 -0.52240 -0.51829 -0.49942 -0.49633 -0.44355 -0.44219 -0.43985 -0.43307 -0.42864 -0.42311 -0.42110 -0.41436 -0.41387 -0.41143 -0.40383 -0.39860 -0.39480 -0.39237 -0.38962 -0.38686 -0.38071 -0.37960 -0.37291 -0.36868 -0.35491 -0.33507 -0.33334 -0.33300 -0.33053 -0.32996 -0.32795 -0.32664 -0.32600 -0.32508 -0.32020 -0.31933 -0.31773 -0.31711 -0.31411 -0.00752 0.01268 0.01966 0.02512 0.04459 0.05060 0.06141 0.06999 0.07084 0.07718 0.09349 0.09758 0.10173 0.10526 0.10799 0.11430 0.11443 0.11952 0.12353 0.12899 0.13288 0.13983 0.14227 0.14606 0.15134 0.15584 0.15881 0.16241 0.16464 0.16794 0.17290 0.17869 0.18105 0.18451 0.18926 0.19507 0.19541 0.20025 0.20144 0.20490 0.20875 0.21360 0.21636 0.21874 0.22186 0.22509 0.22905 0.23326 0.23605 0.23882 0.24025 0.24569 0.24787 0.25297 0.25692 0.25927 0.26090 0.26342 0.26386 0.26911 0.27157 0.27401 0.27461 0.27905 0.28108 0.28629 0.28927 0.28985 0.29270 0.29487 0.29667 0.29908 0.30544 0.30787 0.30941 0.31209 0.31540 0.31773 0.32208 0.32925 0.33334 0.34243 0.34789 0.35472 0.36090 0.36756 0.36924 0.38332 0.38861 0.39371 0.40746 0.41638 0.42544 0.43179 0.44864 0.45610 0.45749 0.46327 0.47245 0.48366 0.49070 0.49674 0.49762 0.50530 0.51147 0.51643 0.51988 0.52851 0.53548 0.53640 0.54185 0.54823 0.55665 0.55943 0.56940 0.57262 0.57690 0.57824 0.58647 0.59038 0.60567 0.60946 0.61139 0.61536 0.62213 0.62536 0.63019 0.64020 0.65249 0.65938 0.66126 0.66601 0.67187 0.67340 0.67589 0.68000 0.68211 0.69250 0.71193 0.71421 0.72679 0.75598 0.77759 0.83375 0.95528 0.96169 0.96441 0.97555 0.97939 0.98262 0.98749 0.99008 0.99345 0.99906 1.00309 1.01068 1.01664 1.02108 1.02664 1.03128 1.03636 1.03925 1.04460 1.04870 1.05255 1.06483 1.07256 1.07470 1.07692 1.08565 1.08577 1.08603 1.09596 1.09945 1.10793 1.10953 1.11629 1.11895 1.12434 1.12686 1.12870 1.13500 1.14218 1.15329 1.15865 1.18197 1.18588 1.19629 1.20995 1.22481 1.23809 1.23860 1.25384 1.26996 1.27772 1.28492 1.29314 1.29649 1.30584 1.31048 1.31483 1.31675 1.32433 1.33487 1.34199 1.34469 1.34909 1.34965 1.35586 1.36381 1.36965 1.37550 1.37710 1.38457 1.39334 1.40222 1.40879 1.41141 1.42247 1.42814 1.43129 1.43848 1.43967 1.45206 1.45573 1.46576 1.46950 1.47687 1.48442 1.48840 1.49286 1.49831 1.50982 1.51198 1.52441 1.53595 1.53841 1.54194 1.55672 1.56216 1.56892 1.57816 1.58293 1.59018 1.59935 1.60215 1.61100 1.61340 1.62541 1.63465 1.64389 1.64696 1.66273 1.67008 1.67923 1.68957 1.69370 1.69911 1.70657 1.71675 1.71743 1.72714 1.74054 1.75240 1.77025 1.77522 1.78305 1.78643 1.79917 1.81245 1.81907 1.82836 1.83918 1.84304 1.84935 1.87464 1.91122 1.98665 2.03035 2.04275 2.05247 2.05502 2.05833 2.07016 2.09384 2.10963 2.17321 2.19988 2.20730 2.21874 2.22603 2.23639 2.24461 2.26296 2.28670 2.30166 2.30558 2.31587 2.34054 2.34391 2.35453 2.37270 2.37421 2.39161 2.40385 2.40883 2.42368 2.44150 2.45760 2.46337 2.48811 2.51809 2.54544 2.55058 2.55429 2.57169 2.58529 2.59369 2.60798 2.62571 2.68371 2.68622 2.70590 2.71181 2.71687 2.72212 2.72530 2.74044 2.74689 2.76244 2.76366 2.78085 2.79413 2.80778 2.81928 2.83328 2.84853 2.85453 2.86653 2.88672 2.90051 2.90124 2.93488 2.95963 3.06780 3.08235 3.08500 3.08833 3.09506 3.09740 3.10606 3.10928 3.11389 3.11570 3.12155 3.12408 3.12823 3.13204 3.13777 3.14388 3.14525 3.15011 3.15455 3.16031 3.16719 3.17051 3.17784 3.18473 3.19417 3.19624 3.20080 3.21932 3.23960 3.27799 3.30170 3.30663 3.31260 3.31662 3.31952 3.32379 3.32958 3.33519 3.34937 3.35580 3.36516 3.37087 3.37563 3.38531 3.50487 3.56623 3.67063 3.68494 3.69084 3.70159 3.70846 3.72076 3.72863 3.73636 3.74434 3.75723 3.76395 3.77208 3.77775 3.79097 3.81030 3.82159 3.83956 3.84237 3.85321 3.87494 3.89385 3.90485 3.91071 3.91659 3.92131 3.92576 3.92931 3.93623 3.93860 3.94893 3.95029 3.95393 3.95976 3.96633 3.97106 3.97520 3.98337 4.01151 4.10069 4.21203 4.22635 4.39014 4.65469 4.67199 4.98053 4.99598 5.01430 5.02195 5.02679 5.02844 5.02953 5.03431 5.05212 5.05851 5.07121 5.10859 5.21106 5.22997 5.25792 5.37027 5.38630 5.40121 5.40358 5.41933 5.44515 5.45129 5.45680 5.46090 5.47809 5.49665 5.50471 5.51605 5.54049 5.63338 5.64519 5.65583 5.66254 5.66626 5.67038 5.68109 5.69488 5.70456 5.72538 5.73143 5.74519 5.74736 5.75841 5.77276 5.78865 6.34668 6.37981 6.40979 6.43824 6.45263 6.49203 6.53200 6.63459 6.70800 14.58870 49.88737 49.89531 49.90180 49.91242 49.91882 49.92619 49.93055 49.93567 49.93686 49.94711 49.95040 49.97112 49.97572 49.98896 49.99571 66.84480 66.85645 66.86891 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.129065 -0.489332 -0.482325 -0.504489 -0.996892 0.308533 0.351826 -0.714708 0.400324 -0.658735 0.480851 0.348551 0.445320 -0.660496 0.327478 -0.733207 0.428470 -0.772227 0.355767 0.404090 -0.736279 0.384035 0.367064 -0.785926 0.449837 0.360517 -0.763653 0.391956 0.376401 -0.807772 0.430567 0.345645 -0.653523 0.353711 0.312693 -0.819333 0.405833 0.441478 -0.706390 0.354453 0.334757 -0.774358 0.421496 0.333587 -0.710183 0.368011 0.497718 0.350375 0.509421 -0.00000 5.5139 2.3689 -1.0326 6.0894 -140.1917 -127.4415 -126.8809 4.2334 2.3731 -2.0093 -8.6870 4.0632 4.6238 4.2334 2.3731 -2.0093 169.3320 -0.2390 -114.3611 94.6469 2.9906 96.2300 -17.9068 -19.2455 81.8897 20.6639 -5771.4501 -2639.4989 -1394.0635 326.3878 18.8163 21.9546 33.5081 14.0960 -9.9689 -1386.2223 -1310.2258 -709.3652 -126.7161 100.7642 -22.8638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF155 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9458947 RMSD=6.655e-09 Dipole=0.5277053,2.092405,1.0406919 Quadrupole=-1.1429317,-1.852075,2.9950066,-6.2758786,0.2233977,0.538045 PG=C01 [X(B1F3H30O15)] 0 0.739278443 -0.9969370016 -1.663409952 0 2.057835906 -0.5496399397 -1.995162731 0 0.0534454285 -1.2150467456 -2.9060905038 0 0.845969598 -2.2652042182 -1.0218848282 0 0.0471668231 -0.0778251781 -0.8140799998 0 -0.8904304224 -4.3011197145 -2.5235848757 0 -3.2447900125 0.1262112796 0.4693169712 0 -2.6701034344 0.0904018645 -1.2418439081 0 -1.6911025638 0.0302242379 -1.1439140496 0 -2.897564386 -2.6005307506 1.1354778035 0 -3.0855465711 -2.6902914472 0.1257735028 0 -2.8348248836 0.7929604147 -1.8826007847 0 -3.093203357 -1.6126124267 1.344064474 0 -1.3993569644 -3.6138719729 -2.9720279133 0 -0.8188334875 -2.8324328676 -2.965742419 0 -3.4448243815 -0.1106482026 1.4006509924 0 -2.8091862479 0.4103963415 1.9396457731 0 2.1366288643 3.499510674 2.2629055782 0 2.5438752313 3.996786902 2.9822946298 0 2.4241075851 2.5575788334 2.3718694494 0 2.8157558755 3.4294414836 -0.4689428553 0 3.2663799547 2.5605764516 -0.4769219306 0 2.6467372576 3.6006124062 0.4792198543 0 -3.390218454 -2.5716110541 -1.3702707756 0 -2.7034245015 -3.0182654309 -1.9160091843 0 -3.2104488607 -1.612547176 -1.4833360203 0 2.8526522299 0.8858084435 2.2772527706 0 1.9886051002 0.424819426 2.1911757245 0 3.2527744035 0.8169977823 1.3877355552 0 -1.5786163164 1.3433356519 2.8104357363 0 -1.2363185532 2.1534311655 2.3518499252 0 -1.6956355277 1.5800669163 3.7384796415 0 -0.3722170169 -2.9213162063 1.447666959 0 -0.0880792819 -2.0393752618 1.7888680451 0 -0.0011792965 -2.9267457168 0.5490078539 0 0.4049295336 -0.3516706276 1.9055557472 0 0.2969103374 -0.2163310196 0.9356944458 0 -0.2892478234 0.2086830746 2.3153672999 0 3.8296772307 0.8265891734 -0.3656967749 0 4.7315497166 0.5619576278 -0.5860498065 0 3.2467071984 0.2860377111 -0.9285861962 0 0.3007057517 2.6095643349 -1.1055972328 0 1.2228926509 2.9440611283 -0.9714705241 0 -0.0163886174 3.0103296573 -1.9244499693 0 -0.5293831071 3.4398356201 1.4662532572 0 0.378403373 3.5247714401 1.8263078382 0 0.2261632466 0.8690094699 -1.0178561263 0 -0.3842079318 3.1660940588 0.5384237928 0 -1.890019074 -2.749931515 1.26901885 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7393,-.9969,-1.6634;2.0578,-.5496,-1.9952;.0534,-1.215,-2.9061;.846,-2.2652,-1.0219;.0472,-.0778,-.8141;-.8904,-4.3011,-2.5236;-3.2448,.1262,.4693;-2.6701,.0904,-1.2418;-1.6911,.0302,-1.1439;-2.8976,-2.6005,1.1355;-3.0855,-2.6903,.1258;-2.8348,.793,-1.8826;-3.0932,-1.6126,1.3441;-1.3994,-3.6139,-2.972;-.8188,-2.8324,-2.9657;-3.4448,-.1106,1.4007;-2.8092,.4104,1.9396;2.1366,3.4995,2.2629;2.5439,3.9968,2.9823;2.4241,2.5576,2.3719;2.8158,3.4294,-.4689;3.2664,2.5606,-.4769;2.6467,3.6006,.4792;-3.3902,-2.5716,-1.3703;-2.7034,-3.0183,-1.916;-3.2104,-1.6125,-1.4833;2.8527,.8858,2.2773;1.9886,.4248,2.1912;3.2528,.817,1.3877;-1.5786,1.3433,2.8104;-1.2363,2.1534,2.3519;-1.6956,1.5801,3.7385;-.3722,-2.9213,1.4477;-.0881,-2.0394,1.7889;-.0012,-2.9267,.549;.4049,-.3517,1.9056;.2969,-.2163,.9357;-.2892,.2087,2.3154;3.8297,.8266,-.3657;4.7316,.562,-.586;3.2467,.286,-.9286;.3007,2.6096,-1.1056;1.2229,2.9441,-.9715;-.0164,3.0103,-1.9244;-.5294,3.4398,1.4663;.3784,3.5248,1.8263;.2262,.869,-1.0179;-.3842,3.1661,.5384;-1.89,-2.7499,1.269; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF155/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF155 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2099.7749405722 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0578255474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431338 0.000000 1.436034 2.300030 0.000000 1.425286 2.314962 2.298077 0.000000 1.430086 2.379150 2.381138 2.337926 0.000000 3.783315 4.800532 3.249778 3.068410 4.651635 0.000000 4.656478 5.886279 4.906191 4.967581 3.539169 5.839669 0.000000 3.603319 4.830171 3.448424 4.237928 2.755874 4.908723 1.805441 0.000000 2.689180 3.887854 2.774782 3.423539 1.772582 4.615746 2.241801 0.985725 0.000000 4.861266 6.209916 5.192523 4.333671 4.340076 4.506587 2.828331 3.597849 3.684026 0.000000 4.549496 5.961136 4.606714 4.117601 4.185952 3.799000 2.841842 3.126536 3.310255 1.030969 0.000000 4.003248 5.074778 3.663568 4.862248 3.194664 5.490099 2.478738 0.965034 1.560617 4.541863 4.028582 0.000000 4.910384 6.230053 5.303138 4.641193 4.107929 5.199903 1.952350 3.125091 3.294668 1.028477 1.626556 4.032978 0.000000 3.624168 4.721860 2.805235 3.265494 4.387801 0.965617 5.407097 4.281352 4.087365 4.488105 3.645903 4.761049 5.050031 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6.941089 7.632500 6.358658 6.257977 6.865243 6.847579 6.340619 6.695387 4.775433 6.148219 0.000000 BF3H30O15 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7607,-1.936,-.1167;.2723,-2.9233,-.0324;-1.7095,-2.4141,-1.0827;-1.4361,-1.8879,1.1375;-.2536,-.6404,-.4472;-4.4378,-2.3308,.6809;-1.7263,2.4908,-1.1904;-1.9131,.8982,-2.0201;-1.3317,.3045,-1.4899;-3.3194,2.0149,1.0976;-3.8012,1.4054,.4199;-1.6885,.7406,-2.9453;-2.6505,2.55,.5283;-4.3767,-2.1297,-.2616;-3.4471,-2.3039,-.4918;-1.7444,3.2159,-.5291;-.8135,3.3117,-.2286;4.5658,1.0814,.2161;5.3939,1.4487,.5478;4.0814,.7211,1.0018;4.1129,-1.3071,-1.2048;3.7467,-1.8383,-.4687;4.4186,-.4837,-.7742;-4.346,.5856,-.7532;-4.4185,-.3691,-.5247;-3.5655,.6388,-1.3474;3.086,-.067,2.1746;2.1952,.3225,2.0286;3.0138,-.975,1.8192;.8815,3.3558,.2892;1.5484,3.0195,-.3634;1.2611,4.1479,.6885;-1.9234,.4819,2.6071;-1.0005,.7654,2.4001;-1.9695,-.3968,2.1934;.5746,.9643,1.6357;.3189,.389,.8779;.6857,1.8581,1.2451;2.8491,-2.587,.9349;3.1384,-3.4072,1.3538;1.9288,-2.7395,.6543;1.7883,-.3082,-2.2055;2.6359,-.7354,-1.9238;1.6453,-.5695,-3.1236;2.66,2.2669,-1.4296;3.3829,1.9426,-.8524;.4903,-.6537,-1.0926;2.2705,1.4466,-1.7933;-2.7755,1.404,1.719; 0.2749765 0.1708691 0.1397214 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. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.79D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94589471863 -1471.94589472 1 1.467094602458e+03 -7.683945363460e+03 2.645170952149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT22068.400S Fri Jul 19 08:47:23 2024 -24.64649 -24.64442 -24.64276 -19.17023 -19.13687 -19.13238 -19.13116 -19.13043 -19.13011 -19.12943 -19.12690 -19.12408 -19.12377 -19.11932 -19.11612 -19.11571 -19.11272 -19.11170 -6.85438 -1.19812 -1.15619 -1.15241 -1.07529 -1.02998 -1.02697 -1.02569 -1.02212 -1.02141 -1.02057 -1.01649 -1.00986 -1.00821 -1.00358 -1.00070 -0.99595 -0.99473 -0.98957 -0.57892 -0.57146 -0.56193 -0.55058 -0.54545 -0.54238 -0.54044 -0.53944 -0.53840 -0.53551 -0.53397 -0.53103 -0.52984 -0.52625 -0.52340 -0.52240 -0.51829 -0.49942 -0.49633 -0.44355 -0.44219 -0.43985 -0.43307 -0.42864 -0.42311 -0.42110 -0.41436 -0.41387 -0.41143 -0.40383 -0.39860 -0.39480 -0.39237 -0.38962 -0.38686 -0.38071 -0.37960 -0.37291 -0.36868 -0.35491 -0.33507 -0.33334 -0.33300 -0.33053 -0.32996 -0.32795 -0.32664 -0.32600 -0.32508 -0.32020 -0.31933 -0.31773 -0.31711 -0.31411 -0.00752 0.01268 0.01966 0.02512 0.04459 0.05060 0.06141 0.06999 0.07084 0.07718 0.09349 0.09758 0.10173 0.10526 0.10799 0.11430 0.11443 0.11952 0.12353 0.12899 0.13288 0.13983 0.14227 0.14606 0.15134 0.15584 0.15881 0.16241 0.16464 0.16794 0.17290 0.17869 0.18105 0.18451 0.18926 0.19507 0.19541 0.20025 0.20144 0.20490 0.20875 0.21360 0.21636 0.21874 0.22186 0.22509 0.22905 0.23326 0.23605 0.23882 0.24025 0.24569 0.24787 0.25297 0.25692 0.25927 0.26090 0.26342 0.26386 0.26911 0.27157 0.27401 0.27461 0.27905 0.28108 0.28629 0.28927 0.28985 0.29270 0.29487 0.29667 0.29908 0.30544 0.30787 0.30941 0.31209 0.31540 0.31773 0.32208 0.32925 0.33334 0.34243 0.34789 0.35472 0.36090 0.36756 0.36924 0.38332 0.38861 0.39371 0.40746 0.41638 0.42544 0.43179 0.44864 0.45610 0.45749 0.46327 0.47245 0.48366 0.49070 0.49674 0.49762 0.50530 0.51147 0.51643 0.51988 0.52851 0.53548 0.53640 0.54185 0.54823 0.55665 0.55943 0.56940 0.57262 0.57690 0.57824 0.58647 0.59038 0.60567 0.60946 0.61139 0.61536 0.62213 0.62536 0.63019 0.64020 0.65249 0.65938 0.66126 0.66601 0.67187 0.67340 0.67589 0.68000 0.68211 0.69250 0.71193 0.71421 0.72679 0.75598 0.77759 0.83375 0.95528 0.96169 0.96441 0.97555 0.97939 0.98262 0.98749 0.99008 0.99345 0.99906 1.00309 1.01068 1.01664 1.02108 1.02664 1.03128 1.03636 1.03925 1.04460 1.04870 1.05255 1.06483 1.07256 1.07470 1.07692 1.08565 1.08577 1.08603 1.09596 1.09945 1.10793 1.10953 1.11629 1.11895 1.12434 1.12686 1.12870 1.13500 1.14218 1.15329 1.15865 1.18197 1.18588 1.19629 1.20995 1.22481 1.23809 1.23860 1.25384 1.26996 1.27772 1.28492 1.29314 1.29649 1.30584 1.31048 1.31483 1.31675 1.32433 1.33487 1.34199 1.34469 1.34909 1.34965 1.35586 1.36381 1.36965 1.37550 1.37710 1.38457 1.39334 1.40222 1.40879 1.41141 1.42247 1.42814 1.43129 1.43848 1.43967 1.45206 1.45573 1.46576 1.46950 1.47687 1.48442 1.48840 1.49286 1.49831 1.50982 1.51198 1.52441 1.53595 1.53841 1.54194 1.55672 1.56216 1.56892 1.57816 1.58293 1.59018 1.59935 1.60215 1.61100 1.61340 1.62541 1.63465 1.64389 1.64696 1.66273 1.67008 1.67923 1.68957 1.69370 1.69911 1.70657 1.71675 1.71743 1.72714 1.74054 1.75240 1.77025 1.77522 1.78305 1.78643 1.79917 1.81245 1.81907 1.82836 1.83918 1.84304 1.84935 1.87464 1.91122 1.98665 2.03035 2.04275 2.05247 2.05502 2.05833 2.07016 2.09384 2.10963 2.17321 2.19988 2.20730 2.21874 2.22603 2.23639 2.24461 2.26296 2.28670 2.30166 2.30558 2.31587 2.34054 2.34391 2.35453 2.37270 2.37421 2.39161 2.40385 2.40883 2.42368 2.44150 2.45760 2.46337 2.48811 2.51809 2.54544 2.55058 2.55429 2.57169 2.58529 2.59369 2.60798 2.62571 2.68371 2.68622 2.70590 2.71181 2.71687 2.72212 2.72530 2.74044 2.74689 2.76244 2.76366 2.78085 2.79413 2.80778 2.81928 2.83328 2.84853 2.85453 2.86653 2.88672 2.90051 2.90124 2.93488 2.95963 3.06780 3.08235 3.08500 3.08833 3.09506 3.09740 3.10606 3.10928 3.11389 3.11570 3.12155 3.12408 3.12823 3.13204 3.13777 3.14388 3.14525 3.15011 3.15455 3.16031 3.16719 3.17051 3.17784 3.18473 3.19417 3.19624 3.20080 3.21932 3.23960 3.27799 3.30170 3.30663 3.31260 3.31662 3.31952 3.32379 3.32958 3.33519 3.34937 3.35580 3.36516 3.37087 3.37563 3.38531 3.50487 3.56623 3.67063 3.68494 3.69084 3.70159 3.70846 3.72076 3.72863 3.73636 3.74434 3.75723 3.76395 3.77208 3.77775 3.79097 3.81030 3.82159 3.83956 3.84237 3.85321 3.87494 3.89385 3.90485 3.91071 3.91659 3.92131 3.92576 3.92931 3.93623 3.93860 3.94893 3.95029 3.95393 3.95976 3.96633 3.97106 3.97520 3.98337 4.01151 4.10069 4.21203 4.22635 4.39014 4.65469 4.67199 4.98053 4.99598 5.01430 5.02195 5.02679 5.02844 5.02953 5.03431 5.05212 5.05851 5.07121 5.10859 5.21106 5.22997 5.25792 5.37027 5.38630 5.40121 5.40358 5.41933 5.44515 5.45129 5.45680 5.46090 5.47809 5.49665 5.50471 5.51605 5.54049 5.63338 5.64519 5.65583 5.66254 5.66626 5.67038 5.68109 5.69488 5.70456 5.72538 5.73143 5.74519 5.74736 5.75841 5.77276 5.78865 6.34668 6.37981 6.40979 6.43824 6.45263 6.49203 6.53200 6.63459 6.70800 14.58870 49.88737 49.89531 49.90180 49.91242 49.91882 49.92619 49.93055 49.93567 49.93686 49.94711 49.95040 49.97112 49.97572 49.98896 49.99571 66.84480 66.85645 66.86891 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.129065 -0.489332 -0.482325 -0.504489 -0.996892 0.308533 0.351826 -0.714708 0.400324 -0.658735 0.480851 0.348551 0.445320 -0.660496 0.327478 -0.733207 0.428470 -0.772227 0.355767 0.404090 -0.736279 0.384035 0.367064 -0.785926 0.449837 0.360517 -0.763653 0.391956 0.376401 -0.807772 0.430567 0.345645 -0.653523 0.353711 0.312693 -0.819333 0.405833 0.441478 -0.706390 0.354453 0.334757 -0.774358 0.421496 0.333587 -0.710183 0.368011 0.497718 0.350375 0.509421 -0.00000 5.5139 2.3689 -1.0326 6.0894 -140.1917 -127.4415 -126.8809 4.2334 2.3731 -2.0093 -8.6870 4.0632 4.6238 4.2334 2.3731 -2.0093 169.3320 -0.2390 -114.3611 94.6469 2.9906 96.2300 -17.9068 -19.2455 81.8897 20.6639 -5771.4501 -2639.4989 -1394.0635 326.3878 18.8163 21.9546 33.5081 14.0960 -9.9689 -1386.2223 -1310.2258 -709.3652 -126.7161 100.7642 -22.8638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF155 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9458947 RMSD=6.655e-09 Dipole=0.5277053,2.092405,1.0406919 Quadrupole=-1.1429317,-1.852075,2.9950066,-6.2758786,0.2233977,0.538045 PG=C01 [X(B1F3H30O15)] 0 0.739278443 -0.9969370016 -1.663409952 0 2.057835906 -0.5496399397 -1.995162731 0 0.0534454285 -1.2150467456 -2.9060905038 0 0.845969598 -2.2652042182 -1.0218848282 0 0.0471668231 -0.0778251781 -0.8140799998 0 -0.8904304224 -4.3011197145 -2.5235848757 0 -3.2447900125 0.1262112796 0.4693169712 0 -2.6701034344 0.0904018645 -1.2418439081 0 -1.6911025638 0.0302242379 -1.1439140496 0 -2.897564386 -2.6005307506 1.1354778035 0 -3.0855465711 -2.6902914472 0.1257735028 0 -2.8348248836 0.7929604147 -1.8826007847 0 -3.093203357 -1.6126124267 1.344064474 0 -1.3993569644 -3.6138719729 -2.9720279133 0 -0.8188334875 -2.8324328676 -2.965742419 0 -3.4448243815 -0.1106482026 1.4006509924 0 -2.8091862479 0.4103963415 1.9396457731 0 2.1366288643 3.499510674 2.2629055782 0 2.5438752313 3.996786902 2.9822946298 0 2.4241075851 2.5575788334 2.3718694494 0 2.8157558755 3.4294414836 -0.4689428553 0 3.2663799547 2.5605764516 -0.4769219306 0 2.6467372576 3.6006124062 0.4792198543 0 -3.390218454 -2.5716110541 -1.3702707756 0 -2.7034245015 -3.0182654309 -1.9160091843 0 -3.2104488607 -1.612547176 -1.4833360203 0 2.8526522299 0.8858084435 2.2772527706 0 1.9886051002 0.424819426 2.1911757245 0 3.2527744035 0.8169977823 1.3877355552 0 -1.5786163164 1.3433356519 2.8104357363 0 -1.2363185532 2.1534311655 2.3518499252 0 -1.6956355277 1.5800669163 3.7384796415 0 -0.3722170169 -2.9213162063 1.447666959 0 -0.0880792819 -2.0393752618 1.7888680451 0 -0.0011792965 -2.9267457168 0.5490078539 0 0.4049295336 -0.3516706276 1.9055557472 0 0.2969103374 -0.2163310196 0.9356944458 0 -0.2892478234 0.2086830746 2.3153672999 0 3.8296772307 0.8265891734 -0.3656967749 0 4.7315497166 0.5619576278 -0.5860498065 0 3.2467071984 0.2860377111 -0.9285861962 0 0.3007057517 2.6095643349 -1.1055972328 0 1.2228926509 2.9440611283 -0.9714705241 0 -0.0163886174 3.0103296573 -1.9244499693 0 -0.5293831071 3.4398356201 1.4662532572 0 0.378403373 3.5247714401 1.8263078382 0 0.2261632466 0.8690094699 -1.0178561263 0 -0.3842079318 3.1660940588 0.5384237928 0 -1.890019074 -2.749931515 1.26901885 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7393,-.9969,-1.6634;2.0578,-.5496,-1.9952;.0534,-1.215,-2.9061;.846,-2.2652,-1.0219;.0472,-.0778,-.8141;-.8904,-4.3011,-2.5236;-3.2448,.1262,.4693;-2.6701,.0904,-1.2418;-1.6911,.0302,-1.1439;-2.8976,-2.6005,1.1355;-3.0855,-2.6903,.1258;-2.8348,.793,-1.8826;-3.0932,-1.6126,1.3441;-1.3994,-3.6139,-2.972;-.8188,-2.8324,-2.9657;-3.4448,-.1106,1.4007;-2.8092,.4104,1.9396;2.1366,3.4995,2.2629;2.5439,3.9968,2.9823;2.4241,2.5576,2.3719;2.8158,3.4294,-.4689;3.2664,2.5606,-.4769;2.6467,3.6006,.4792;-3.3902,-2.5716,-1.3703;-2.7034,-3.0183,-1.916;-3.2104,-1.6125,-1.4833;2.8527,.8858,2.2773;1.9886,.4248,2.1912;3.2528,.817,1.3877;-1.5786,1.3433,2.8104;-1.2363,2.1534,2.3519;-1.6956,1.5801,3.7385;-.3722,-2.9213,1.4477;-.0881,-2.0394,1.7889;-.0012,-2.9267,.549;.4049,-.3517,1.9056;.2969,-.2163,.9357;-.2892,.2087,2.3154;3.8297,.8266,-.3657;4.7316,.562,-.586;3.2467,.286,-.9286;.3007,2.6096,-1.1056;1.2229,2.9441,-.9715;-.0164,3.0103,-1.9244;-.5294,3.4398,1.4663;.3784,3.5248,1.8263;.2262,.869,-1.0179;-.3842,3.1661,.5384;-1.89,-2.7499,1.269; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF155/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF155 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2099.7749405722 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0578255474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431338 0.000000 1.436034 2.300030 0.000000 1.425286 2.314962 2.298077 0.000000 1.430086 2.379150 2.381138 2.337926 0.000000 3.783315 4.800532 3.249778 3.068410 4.651635 0.000000 4.656478 5.886279 4.906191 4.967581 3.539169 5.839669 0.000000 3.603319 4.830171 3.448424 4.237928 2.755874 4.908723 1.805441 0.000000 2.689180 3.887854 2.774782 3.423539 1.772582 4.615746 2.241801 0.985725 0.000000 4.861266 6.209916 5.192523 4.333671 4.340076 4.506587 2.828331 3.597849 3.684026 0.000000 4.549496 5.961136 4.606714 4.117601 4.185952 3.799000 2.841842 3.126536 3.310255 1.030969 0.000000 4.003248 5.074778 3.663568 4.862248 3.194664 5.490099 2.478738 0.965034 1.560617 4.541863 4.028582 0.000000 4.910384 6.230053 5.303138 4.641193 4.107929 5.199903 1.952350 3.125091 3.294668 1.028477 1.626556 4.032978 0.000000 3.624168 4.721860 2.805235 3.265494 4.387801 0.965617 5.407097 4.281352 4.087365 4.488105 3.645903 4.761049 5.050031 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6.941089 7.632500 6.358658 6.257977 6.865243 6.847579 6.340619 6.695387 4.775433 6.148219 0.000000 BF3H30O15 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7607,-1.936,-.1167;.2723,-2.9233,-.0324;-1.7095,-2.4141,-1.0827;-1.4361,-1.8879,1.1375;-.2536,-.6404,-.4472;-4.4378,-2.3308,.6809;-1.7263,2.4908,-1.1904;-1.9131,.8982,-2.0201;-1.3317,.3045,-1.4899;-3.3194,2.0149,1.0976;-3.8012,1.4054,.4199;-1.6885,.7406,-2.9453;-2.6505,2.55,.5283;-4.3767,-2.1297,-.2616;-3.4471,-2.3039,-.4918;-1.7444,3.2159,-.5291;-.8135,3.3117,-.2286;4.5658,1.0814,.2161;5.3939,1.4487,.5478;4.0814,.7211,1.0018;4.1129,-1.3071,-1.2048;3.7467,-1.8383,-.4687;4.4186,-.4837,-.7742;-4.346,.5856,-.7532;-4.4185,-.3691,-.5247;-3.5655,.6388,-1.3474;3.086,-.067,2.1746;2.1952,.3225,2.0286;3.0138,-.975,1.8192;.8815,3.3558,.2892;1.5484,3.0195,-.3634;1.2611,4.1479,.6885;-1.9234,.4819,2.6071;-1.0005,.7654,2.4001;-1.9695,-.3968,2.1934;.5746,.9643,1.6357;.3189,.389,.8779;.6857,1.8581,1.2451;2.8491,-2.587,.9349;3.1384,-3.4072,1.3538;1.9288,-2.7395,.6543;1.7883,-.3082,-2.2055;2.6359,-.7354,-1.9238;1.6453,-.5695,-3.1236;2.66,2.2669,-1.4296;3.3829,1.9426,-.8524;.4903,-.6537,-1.0926;2.2705,1.4466,-1.7933;-2.7755,1.404,1.719; 0.2749765 0.1708691 0.1397214 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. One-electron integral symmetry used in STVInt NBasis= 1011 RedAO= T EigKep= 2.69D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1104 1104 1104 1104 1104 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95743144117 -1472.00633915671 -0.048907715543 -1472.00653884903 -0.000199692318 -1472.00669436894 -0.000155519909 -1472.00670549490 -0.000011125956 -1472.00670657339 -0.000001078490 -1472.00670660347 -0.000000030079 -1472.00670661717 -0.000000013706 -1472.00670661727 -0.000000000101 -1472.00670662 9 1.466927270306e+03 -7.684529979414e+03 2.645862088356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 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. PT4849S Fri Jul 19 08:52:29 2024 -24.64478 -24.64243 -24.64087 -19.16973 -19.13653 -19.13201 -19.13077 -19.13015 -19.12960 -19.12911 -19.12657 -19.12390 -19.12370 -19.11902 -19.11606 -19.11567 -19.11265 -19.10971 -6.84449 -1.19450 -1.15332 -1.14958 -1.07422 -1.02898 -1.02596 -1.02468 -1.02103 -1.02037 -1.01946 -1.01556 -1.00877 -1.00704 -1.00247 -0.99969 -0.99449 -0.99356 -0.98802 -0.57580 -0.57029 -0.56088 -0.54874 -0.54433 -0.54125 -0.53909 -0.53827 -0.53720 -0.53409 -0.53291 -0.52995 -0.52860 -0.52523 -0.52248 -0.52134 -0.51628 -0.49668 -0.49359 -0.44347 -0.44172 -0.43933 -0.43269 -0.42800 -0.42284 -0.42029 -0.41421 -0.41388 -0.41110 -0.40348 -0.39840 -0.39454 -0.39199 -0.38941 -0.38659 -0.38048 -0.37899 -0.37225 -0.36850 -0.35397 -0.33518 -0.33355 -0.33324 -0.33054 -0.33008 -0.32796 -0.32683 -0.32614 -0.32527 -0.32032 -0.31925 -0.31744 -0.31712 -0.31424 -0.00802 0.01209 0.01880 0.02443 0.04334 0.04913 0.05929 0.06839 0.06938 0.07541 0.09236 0.09562 0.09992 0.10285 0.10597 0.11231 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0.64713 0.65262 0.65535 0.66175 0.66668 0.67283 0.67672 0.68417 0.69146 0.69899 0.70563 0.71443 0.71749 0.72394 0.73263 0.73634 0.74838 0.75365 0.76352 0.77069 0.77763 0.78115 0.78927 0.79043 0.79262 0.80195 0.80587 0.81235 0.81729 0.82129 0.82490 0.83092 0.83706 0.84490 0.85143 0.85795 0.86160 0.86591 0.87365 0.87419 0.87956 0.88043 0.88463 0.88869 0.89302 0.89957 0.90505 0.90762 0.91359 0.91724 0.92559 0.92705 0.93148 0.93622 0.94013 0.94228 0.94699 0.95260 0.95698 0.96193 0.96591 0.97078 0.98130 0.98446 0.98768 0.99259 0.99397 0.99747 1.00207 1.00461 1.00615 1.01252 1.01662 1.02059 1.02915 1.02997 1.03666 1.04142 1.04440 1.04518 1.05048 1.05399 1.05987 1.06261 1.06353 1.06978 1.07168 1.07690 1.08199 1.08391 1.08783 1.09011 1.09428 1.09871 1.10054 1.10449 1.11650 1.12066 1.12769 1.13279 1.13705 1.14157 1.14859 1.15094 1.15635 1.16085 1.16249 1.16558 1.17686 1.17866 1.18542 1.18976 1.19331 1.19744 1.20819 1.21222 1.21638 1.22621 1.23095 1.23373 1.23669 1.24212 1.24319 1.24960 1.25276 1.25860 1.26131 1.27052 1.27537 1.28092 1.28546 1.29133 1.29654 1.30431 1.31179 1.32029 1.32435 1.32724 1.33553 1.34038 1.34098 1.34527 1.35570 1.36018 1.36775 1.37695 1.38519 1.38742 1.39559 1.39695 1.40236 1.40597 1.41404 1.41475 1.42039 1.42535 1.42934 1.43832 1.44444 1.44994 1.45420 1.46221 1.46974 1.47328 1.47672 1.48095 1.49159 1.49859 1.50006 1.51282 1.51779 1.51867 1.52552 1.53428 1.53594 1.54348 1.54799 1.54938 1.55452 1.55844 1.56166 1.57484 1.57845 1.58113 1.58724 1.59466 1.60025 1.60980 1.61508 1.61779 1.63150 1.63803 1.64299 1.65125 1.65374 1.66698 1.66911 1.68038 1.68946 1.69684 1.70290 1.71313 1.72893 1.73592 1.74202 1.75250 1.76776 1.77655 1.78923 1.79627 1.80594 1.81509 1.82755 1.83711 1.84577 1.85176 1.85823 1.87696 1.89095 1.90859 1.91720 1.92860 1.94708 1.95861 1.96439 1.98486 1.98754 2.01110 2.03551 2.04104 2.04851 2.06104 2.08187 2.10209 2.11174 2.11976 2.13977 2.14502 2.15694 2.16484 2.17532 2.17757 2.20017 2.22295 2.23071 2.24058 2.25183 2.25645 2.26799 2.27781 2.28247 2.29581 2.30699 2.31312 2.31665 2.33387 2.34934 2.37846 2.38266 2.39252 2.39969 2.42089 2.43547 2.45769 2.47639 2.56446 2.57739 2.66419 2.69863 2.71404 2.73229 2.74515 2.74732 2.74846 2.75598 2.76054 2.77574 2.78845 2.79201 2.80484 2.81103 2.82463 2.83461 2.83734 2.84355 2.85050 2.86842 2.87363 2.88346 2.89518 2.90172 2.91392 2.93081 2.94252 2.96874 2.97796 2.99596 3.00982 3.02202 3.02774 3.05873 3.09722 3.12207 3.13563 3.14325 3.15240 3.15821 3.18161 3.18799 3.19374 3.20473 3.21414 3.23601 3.24437 3.24789 3.25529 3.26221 3.27331 3.29343 3.30474 3.31268 3.31509 3.31955 3.33505 3.33900 3.34579 3.35237 3.35634 3.36732 3.37402 3.37596 3.38285 3.38547 3.39445 3.40239 3.40572 3.40802 3.40967 3.41369 3.43314 3.43497 3.43981 3.44609 3.44870 3.46141 3.46676 3.47235 3.47874 3.48411 3.48865 3.49335 3.50044 3.50747 3.51095 3.51851 3.52791 3.53444 3.54278 3.54339 3.55174 3.55379 3.56113 3.56754 3.57082 3.58200 3.58909 3.59721 3.61156 3.61709 3.62350 3.62647 3.63007 3.64195 3.64552 3.66308 3.70474 3.75483 3.77477 3.78563 3.79982 3.82745 3.85165 3.85931 3.89223 3.92590 3.93355 3.95881 3.96147 3.97547 3.98258 3.99689 4.00436 4.01355 4.01778 4.03582 4.03859 4.05132 4.05609 4.06167 4.06945 4.08462 4.09711 4.11482 4.12298 4.12851 4.13043 4.15004 4.15792 4.16519 4.17161 4.17947 4.18628 4.19064 4.20283 4.20852 4.22283 4.22412 4.23512 4.24693 4.28007 4.28382 4.29695 4.30150 4.32217 4.33515 4.33939 4.35108 4.35686 4.36163 4.36966 4.37458 4.38074 4.38865 4.39164 4.41301 4.41903 4.43368 4.43689 4.45382 4.47930 4.63795 4.64376 4.65095 4.65452 4.65994 4.67292 4.67854 4.68646 4.69563 4.71787 4.72804 4.72991 4.73998 4.75028 4.75105 4.75696 4.76148 4.77097 4.77957 4.79696 4.80257 4.80927 4.82267 4.84364 4.85412 4.86222 4.86619 4.87127 4.87869 4.88365 4.89294 4.90103 4.90822 4.91495 4.91817 4.92155 4.92734 4.93686 4.95165 4.96006 4.98457 5.00485 5.02091 5.02872 5.03440 5.04927 5.05665 5.05801 5.06848 5.07235 5.08504 5.09989 5.12202 5.12958 5.13657 5.15302 5.15988 5.17099 5.17373 5.17756 5.18563 5.19412 5.19810 5.21655 5.22056 5.22847 5.24251 5.24941 5.25660 5.26604 5.27163 5.27380 5.28201 5.28604 5.29387 5.30082 5.30242 5.30805 5.31485 5.31795 5.32759 5.33730 5.34108 5.34490 5.35802 5.35987 5.36743 5.37470 5.37608 5.39145 5.39456 5.40006 5.40481 5.40542 5.41127 5.41820 5.42401 5.42690 5.43562 5.43969 5.44224 5.44674 5.45460 5.45861 5.46803 5.46967 5.47284 5.47577 5.47985 5.48502 5.49771 5.50508 5.51312 5.51412 5.53399 5.54608 5.54688 5.55000 5.56248 5.56788 5.57163 5.57553 5.58184 5.58627 5.58875 5.59014 5.59455 5.59654 5.60757 5.61300 5.61770 5.62121 5.62240 5.62688 5.63242 5.64487 5.64855 5.65489 5.65755 5.66887 5.67854 5.69066 5.69696 5.72705 5.73204 5.73548 5.75245 5.75472 5.75987 5.77031 5.77845 5.79173 5.79894 5.81658 5.84701 5.85614 5.86223 5.88459 5.91173 5.91256 5.92587 5.94348 5.94596 5.96430 5.97977 5.99321 6.02402 6.02606 6.04808 6.16654 6.43333 6.48577 6.54432 6.57252 6.58601 6.63113 6.65425 6.66478 6.67203 6.67841 6.72363 6.73796 6.74335 6.75355 6.75920 6.78267 6.81452 6.86830 6.88175 6.92285 6.95099 6.95363 6.96385 6.96669 6.97153 6.97502 6.98464 6.99646 7.00400 7.00948 7.01189 7.01585 7.01999 7.02604 7.03457 7.04344 7.04535 7.05529 7.06056 7.06889 7.07979 7.09171 7.09952 7.10264 7.11614 7.13604 7.14567 7.15379 7.16400 7.18841 7.19621 7.23979 7.32084 7.39781 7.42004 7.45777 7.47698 7.67214 8.05678 8.08485 14.36985 14.37684 14.37915 14.38235 14.38576 14.39042 14.39266 14.39591 14.40157 14.40271 14.40527 14.40827 14.41218 14.41344 14.41619 14.41798 14.41904 14.42436 14.42859 14.43118 14.43521 14.43878 14.44055 14.44659 14.45111 14.45343 14.45412 14.45993 14.46104 14.47411 14.47791 14.48311 14.48648 14.49065 14.49210 14.49939 14.50269 14.51305 14.51668 14.53203 14.53678 14.54717 14.56323 14.59110 14.64877 14.66935 14.66965 14.67277 14.67460 14.67809 14.68207 14.68382 14.69018 14.69358 14.69673 14.70110 14.70783 14.71857 14.76233 14.86116 14.87713 14.98738 15.05320 15.05769 15.05835 15.06238 15.06378 15.07360 15.07524 15.07777 15.07898 15.08159 15.08303 15.08502 15.08734 16.06160 19.35472 19.37943 19.38299 19.39644 19.39858 19.40753 19.42555 19.46136 19.48419 19.49009 19.53160 19.57594 19.59685 19.65472 19.67111 50.02077 50.02669 50.03551 50.03957 50.04810 50.05443 50.06525 50.07168 50.07602 50.08221 50.09458 50.09798 50.10200 50.11880 50.24870 66.99719 67.06956 67.08465 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.515669 -0.554859 -0.570947 -0.564068 -1.432513 0.288898 0.398027 -0.763812 0.564068 -0.858204 0.603613 0.313320 0.571381 -0.696089 0.361894 -0.874130 0.468445 -0.767919 0.316428 0.468997 -0.832927 0.417181 0.393191 -0.903709 0.488837 0.397669 -0.872873 0.455884 0.403369 -0.824472 0.507530 0.297543 -0.802217 0.438596 0.339844 -0.993963 0.577068 0.459302 -0.694210 0.315400 0.387246 -0.793777 0.484027 0.300461 -0.824050 0.408170 0.662531 0.395313 0.624838 -0.00000 5.1765 2.6707 -1.0123 5.9122 -137.0368 -125.8698 -125.2074 3.5013 2.1453 -1.6919 -7.6655 3.5015 4.1640 3.5013 2.1453 -1.6919 159.2822 3.5581 -110.8809 91.5109 5.0220 93.4543 -17.6068 -17.9112 79.9597 19.7515 -5670.2481 -2615.9713 -1377.4779 315.6016 18.0634 14.4960 33.5916 11.8168 -7.4040 -1366.1282 -1290.5919 -703.1701 -121.0788 97.6940 -24.5197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF155water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0067066 RMSD=5.387e-09 Dipole=0.3718871,2.0210324,1.0897268 Quadrupole=-0.8980622,-1.7361234,2.6341856,-5.457841,0.2162787,0.3290394 PG=C01 [X(B1F3H30O15)] 0 0.739278443 -0.9969370016 -1.663409952 0 2.057835906 -0.5496399397 -1.995162731 0 0.0534454285 -1.2150467456 -2.9060905038 0 0.845969598 -2.2652042182 -1.0218848282 0 0.0471668231 -0.0778251781 -0.8140799998 0 -0.8904304224 -4.3011197145 -2.5235848757 0 -3.2447900125 0.1262112796 0.4693169712 0 -2.6701034344 0.0904018645 -1.2418439081 0 -1.6911025638 0.0302242379 -1.1439140496 0 -2.897564386 -2.6005307506 1.1354778035 0 -3.0855465711 -2.6902914472 0.1257735028 0 -2.8348248836 0.7929604147 -1.8826007847 0 -3.093203357 -1.6126124267 1.344064474 0 -1.3993569644 -3.6138719729 -2.9720279133 0 -0.8188334875 -2.8324328676 -2.965742419 0 -3.4448243815 -0.1106482026 1.4006509924 0 -2.8091862479 0.4103963415 1.9396457731 0 2.1366288643 3.499510674 2.2629055782 0 2.5438752313 3.996786902 2.9822946298 0 2.4241075851 2.5575788334 2.3718694494 0 2.8157558755 3.4294414836 -0.4689428553 0 3.2663799547 2.5605764516 -0.4769219306 0 2.6467372576 3.6006124062 0.4792198543 0 -3.390218454 -2.5716110541 -1.3702707756 0 -2.7034245015 -3.0182654309 -1.9160091843 0 -3.2104488607 -1.612547176 -1.4833360203 0 2.8526522299 0.8858084435 2.2772527706 0 1.9886051002 0.424819426 2.1911757245 0 3.2527744035 0.8169977823 1.3877355552 0 -1.5786163164 1.3433356519 2.8104357363 0 -1.2363185532 2.1534311655 2.3518499252 0 -1.6956355277 1.5800669163 3.7384796415 0 -0.3722170169 -2.9213162063 1.447666959 0 -0.0880792819 -2.0393752618 1.7888680451 0 -0.0011792965 -2.9267457168 0.5490078539 0 0.4049295336 -0.3516706276 1.9055557472 0 0.2969103374 -0.2163310196 0.9356944458 0 -0.2892478234 0.2086830746 2.3153672999 0 3.8296772307 0.8265891734 -0.3656967749 0 4.7315497166 0.5619576278 -0.5860498065 0 3.2467071984 0.2860377111 -0.9285861962 0 0.3007057517 2.6095643349 -1.1055972328 0 1.2228926509 2.9440611283 -0.9714705241 0 -0.0163886174 3.0103296573 -1.9244499693 0 -0.5293831071 3.4398356201 1.4662532572 0 0.378403373 3.5247714401 1.8263078382 0 0.2261632466 0.8690094699 -1.0178561263 0 -0.3842079318 3.1660940588 0.5384237928 0 -1.890019074 -2.749931515 1.26901885