Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF58 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5204,-2.0935,-2.445;.2522,-.7026,2.123;2.6391,-1.1368,-.3009;-2.1639,-2.2091,-1.4098;-2.782,-2.8161,-1.8283;.7469,.1742,3.4997;1.3559,-.4012,3.9717;-2.3174,-2.2977,-.4455;1.3259,.8271,3.0371;.0193,-1.0834,1.2416;-.7523,-1.6641,1.3819;2.1252,-1.9665,-.2574;1.3868,-1.7392,.3444;2.2722,1.9136,2.1058;2.73,1.3829,1.428;1.6146,2.4137,1.587;-2.3022,.4915,-2.0562;-1.4469,.5675,-2.5233;-2.3746,-.4664,-1.8757;3.3342,.5264,-.1353;2.8757,1.1074,-.7962;4.2755,.6301,-.3071;-3.2085,.1042,2.2804;-2.663,.1102,3.0735;-2.6607,.576,1.6187;.4311,3.0413,.3241;-.3028,2.38,.3542;.0123,3.9064,.3726;-1.4298,1.1165,.4178;-1.7843,.94,-.4891;-.8628,.3389,.6188;-2.4711,-2.3163,1.3027;-2.7862,-3.0552,1.8322;-2.8632,-1.5004,1.6952;1.9818,2.1166,-1.7973;1.4074,2.5361,-1.1281;1.3868,1.5247,-2.3015;.2561,.4509,-3.1468;.4039,-.5061,-2.9187;-.359,-2.2314,-2.0529;.3123,.5006,-4.1065;1.1385,-2.0667,-1.6777; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520722/Gau-1738029.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520722/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/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 14H2O CONF58 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 2 2 3 3 4 4 4 4 6 6 8 9 10 10 10 11 12 12 14 14 15 16 17 17 17 18 20 20 21 23 23 23 25 26 26 26 27 29 29 32 32 35 35 37 38 38 39 40 42 6 10 12 20 5 8 19 40 7 9 32 14 11 13 31 32 13 42 15 16 20 26 18 19 30 38 21 22 35 24 25 34 29 27 28 36 29 30 31 33 34 36 37 38 39 41 1.6606 0.9727 0.9856 1.7055 0.9879 0.9769 1.8102 0.9621 0.9805 1.8162 1.9162 0.9617 0.9877 1.755 1.7156 0.9759 1.7621 1.7857 1.8401 0.9794 1.7323 0.975 0.9756 1.8822 1.8411 0.9775 0.9775 1.7103 1.8173 0.9923 0.9624 1.6792 0.9627 0.98 1.7425 1.8027 0.9884 0.9624 1.8213 1.6942 0.9896 0.9831 0.9621 0.9866 0.9765 0.9791 1.7737 0.9949 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 5 5 5 8 8 19 2 2 7 2 2 2 11 11 13 10 3 3 13 9 9 15 18 18 19 3 3 3 15 15 21 24 24 25 16 16 16 27 27 28 25 25 25 27 27 30 8 8 8 11 11 33 21 21 36 18 18 18 37 37 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 19 40 19 40 40 7 9 9 11 13 31 13 31 31 32 13 42 42 15 16 16 19 30 30 15 21 22 21 22 22 25 34 34 27 28 36 28 36 36 27 30 31 30 31 31 11 33 34 33 34 34 36 37 37 37 39 41 39 41 41 100.7816 103.895 104.8901 105.6796 114.7818 116.8613 108.7124 118.4621 91.9671 105.7969 97.5738 104.7185 106.7081 114.504 96.9291 117.7319 97.671 120.1445 160.6153 103.1092 108.1965 95.0342 106.9601 103.9776 103.0516 103.2529 98.7778 96.3274 111.7657 107.4326 117.2778 97.9548 114.4064 105.657 103.6797 99.7967 96.075 103.1979 123.4725 96.188 106.0693 103.6951 121.5267 134.6535 108.2014 91.173 109.689 102.356 104.648 87.5535 125.8048 114.978 123.6698 93.4959 106.6234 99.3689 105.5011 104.7892 113.2683 97.0249 113.1648 112.2356 113.9919 105.6437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 12 4 6 10 14 14 17 4 20 23 26 17 10 23 26 35 1 1 1 6 12 4 6 10 14 14 17 4 20 23 26 17 10 23 26 35 1 1 1 2 3 8 9 13 15 16 18 19 21 25 27 30 31 34 36 37 39 40 42 2 3 8 9 13 15 16 18 19 21 25 27 30 31 34 36 37 39 40 42 10 20 32 14 12 20 26 38 17 35 29 29 29 29 32 35 38 38 4 12 10 20 32 14 12 20 26 38 17 35 29 29 29 29 32 35 38 38 4 12 15 2 3 1 5 2 1 2 2 1 4 3 3 4 2 4 2 2 2 8 15 2 3 1 5 2 1 2 2 1 4 3 3 4 2 4 2 2 2 8 -1 -1 -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 -2 -2 171.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.0913 175.061 175.2542 177.8541 178.4649 167.0005 169.7259 170.3422 179.9897 172.1558 173.8785 174.9291 182.8696 168.1604 175.135 177.6724 176.524 180.9136 176.0428 184.3958 181.2181 176.4182 178.5157 169.4654 167.345 183.2321 174.201 173.1321 174.2343 190.4022 178.6887 182.8297 170.6655 185.7015 190.1502 178.4566 184.501 169.9948 182.0688 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 39 39 39 42 42 42 39 39 40 40 40 40 40 42 42 42 5 5 8 8 40 40 5 5 5 19 19 19 40 40 40 7 7 7 9 9 9 2 2 7 7 2 2 11 11 31 31 2 2 2 11 11 11 13 13 13 13 13 13 42 42 42 2 13 31 10 10 10 9 9 9 16 16 16 9 9 9 15 15 15 18 18 18 19 19 19 19 19 19 30 30 30 3 3 15 15 22 22 24 24 24 34 34 34 24 24 24 25 25 25 16 16 16 28 28 28 36 36 36 16 16 27 27 28 28 21 21 21 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 12 12 12 12 38 38 38 38 38 38 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 11 11 11 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 5 8 19 5 8 19 3 13 3 13 18 37 41 18 37 41 18 30 18 30 18 30 11 33 34 11 33 34 11 33 34 11 13 31 11 13 31 15 16 15 16 3 42 3 42 3 42 25 27 30 25 27 30 25 27 30 15 21 22 15 21 22 32 32 32 8 33 34 3 21 22 3 21 22 27 28 36 27 28 36 25 27 31 25 27 31 37 39 41 37 39 41 36 37 36 37 36 37 27 30 31 27 30 31 8 11 33 8 11 33 25 30 31 25 30 31 25 30 31 21 37 21 37 21 37 18 39 41 18 39 41 116.8827 -111.6502 -0.6616 -137.0196 -5.5525 105.436 -21.7183 83.316 -126.0894 -21.055 -0.3984 116.8236 -116.187 -108.2513 8.9707 135.9601 -112.6661 148.2377 127.2569 28.1607 7.6086 -91.4875 157.5 27.3601 -110.616 -77.9804 151.8797 13.9036 22.4937 -107.6462 114.3777 87.4745 -48.2438 -172.9844 -165.5885 58.6932 -66.0475 -40.7715 67.0593 67.1373 174.9681 -57.4812 -166.1982 172.635 63.9179 55.4224 -53.2947 -71.7433 63.3552 -179.4327 35.6261 170.7246 -72.0633 164.601 -60.3005 56.9116 20.753 -83.8114 155.1426 118.0466 13.4822 -107.5638 112.959 -116.7222 13.315 57.4344 -170.1017 -57.4528 8.3093 118.8846 -131.3858 -98.2415 12.3338 122.0634 -19.4797 101.7101 -123.9941 89.3327 -149.4776 -15.1818 -162.5676 40.3197 -67.5283 -58.4694 144.4178 36.5698 -123.442 -7.485 101.8839 -26.4166 89.5404 -161.0906 101.8067 -5.8291 -12.7428 -120.3786 -130.5174 121.8469 -43.8871 165.0929 60.7131 -143.6804 65.2997 -39.0801 -141.2603 -55.7099 69.1998 -37.1114 48.439 173.3487 69.0337 -142.9197 -33.1086 -62.4199 85.6268 -164.5621 167.5925 -44.3609 65.4502 16.1982 122.9156 -88.0049 18.7125 151.7573 -101.5252 105.1406 -2.9224 -123.5624 1.4491 -106.6139 132.746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1301.9785571701 42 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= 476 RedAO= T EigKep= 1.10D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00164 0.00261 0.00275 0.00302 0.00311 0.00337 0.00368 0.00396 0.00421 0.00452 0.00544 0.00717 0.00737 0.00799 0.00871 0.01039 0.01055 0.01247 0.01345 0.01441 0.01640 0.01767 0.01988 0.02366 0.02569 0.02623 0.02697 0.02821 0.02888 0.03143 0.03311 0.03364 0.03482 0.03487 0.03606 0.03725 0.03864 0.03909 0.03954 0.04089 0.04238 0.04280 0.04429 0.04478 0.04572 0.04614 0.04736 0.04802 0.04913 0.05021 0.05138 0.05147 0.05280 0.05377 0.05436 0.05500 0.05635 0.05719 0.05745 0.05802 0.05875 0.05906 0.06063 0.06139 0.06207 0.06335 0.06379 0.06499 0.06515 0.06679 0.06714 0.06863 0.06939 0.07004 0.07105 0.07236 0.07280 0.07302 0.07392 0.07471 0.07569 0.07757 0.07806 0.08080 0.08318 0.08701 0.09024 0.09125 0.09949 0.10305 0.10616 0.37682 0.38230 0.39570 0.40227 0.41988 0.43877 0.46217 0.46337 0.47143 0.47618 0.48155 0.48369 0.49016 0.49305 0.49786 0.50280 0.50553 0.50721 0.51077 0.51368 0.52181 0.54920 0.54974 0.54989 0.55031 0.55066 0.55214 0.56284 -2.94644116e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.25107 1.84841 1.86072 3.35806 1.85912 1.85081 3.43025 1.82385 1.85880 3.45777 3.49773 1.82347 1.86755 3.35850 3.30553 1.84795 3.36328 3.35977 3.46349 1.85588 3.36631 1.84911 1.85096 3.50364 3.45185 1.84956 1.85130 3.32923 3.47683 1.87252 1.82346 3.25844 1.82407 1.86003 3.34826 3.40656 1.86842 1.82335 3.45242 3.27792 1.86580 1.86268 1.82334 1.86406 1.85064 1.85332 3.39524 1.87438 1.82388 1.80436 1.82877 1.83217 1.84757 2.03639 2.05355 1.91559 2.08540 1.51327 1.93262 1.68599 1.83668 1.88067 1.87213 1.82290 2.06943 1.70282 2.09303 2.78842 1.81929 1.90353 1.66013 1.89581 1.85735 1.81056 1.81619 1.78763 1.69102 1.81129 1.85507 2.11931 1.66634 2.09254 1.85362 1.83435 1.92512 1.68242 1.88579 2.14842 1.58517 1.85786 1.83324 2.12063 2.50580 1.75308 1.65296 1.88202 1.73963 1.82852 1.57680 2.11302 1.89451 2.22628 1.74229 1.86313 1.77612 1.87832 1.84196 1.90779 1.62544 2.04451 1.94112 2.04522 1.85158 2.91534 3.03241 3.06055 3.07955 3.11481 3.08401 3.00072 2.96319 3.01086 3.13501 2.96424 2.97882 3.11233 3.12911 2.97934 3.11364 3.11355 3.03707 3.15150 3.07889 3.20425 3.18500 3.03923 3.07326 3.03348 2.94117 3.18516 3.04001 3.07814 2.99127 3.21957 3.12533 3.22273 3.05479 3.31953 3.28242 3.15474 3.23870 3.03288 3.18121 1.98062 -1.98581 -0.06975 -2.40686 -0.09011 1.82595 -0.37536 1.48258 -2.25199 -0.39405 0.04363 1.96598 -2.02388 -1.85347 0.06887 2.36220 -1.91204 2.56807 2.24959 0.44652 0.16506 -1.63801 2.79051 0.42400 -1.75106 -1.27755 2.63912 0.46405 0.37150 -1.99502 2.11310 1.48112 -0.81950 -2.99147 -2.92873 1.05384 -1.11813 -0.91571 1.00916 1.06135 2.98622 -1.07669 -2.99984 3.04479 1.12163 0.98361 -0.93955 -1.50792 1.04047 3.00720 0.41297 2.96136 -1.35510 2.66416 -1.07064 0.89609 0.38560 -1.34443 2.80684 2.11361 0.38357 -1.74834 2.34027 -1.81447 0.45771 0.84728 3.13302 -1.05333 0.28949 2.16058 -2.19141 -1.63070 0.24039 2.17159 -0.34155 1.85993 -2.17821 1.62178 -2.45993 -0.21487 -2.92634 0.60212 -1.23635 -1.08100 2.44747 0.60899 -2.09287 -0.13225 1.76092 -0.37738 1.58324 -2.80677 1.57602 -0.33584 -0.24732 -2.15918 -2.38691 1.98442 -0.45286 -2.96819 1.47844 -2.39569 1.37216 -0.46439 -2.90405 -1.31440 1.03401 -1.03565 0.55399 2.90241 1.50322 -2.26726 -0.38578 -0.85334 1.65937 -2.74233 3.13808 -0.63240 1.24908 0.24404 2.17565 -1.64417 0.28744 2.50501 -1.84657 1.89315 0.12820 -2.00348 0.01517 -1.74978 2.40173 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 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-0.00046 0.00037 -0.00006 -0.00009 -0.00032 0.00008 -0.00015 -0.00002 0.00013 -0.00049 -0.00013 0.00046 -0.00005 0.00004 -0.00010 0.00033 0.00013 -0.00046 0.00024 0.00010 -0.00016 0.00014 0.00029 0.00003 -0.00053 -0.00002 0.00001 0.00028 0.00064 -0.00007 -0.00021 -0.00005 -0.00036 0.00018 0.00025 0.00001 -0.00026 -0.00010 -0.00076 0.00029 0.00025 0.00009 0.00024 0.00019 0.00043 -0.00004 -0.00001 0.00013 0.00028 0.00033 0.00008 -0.00024 -0.00022 -0.00012 0.00006 0.00026 0.00001 -0.00004 0.00016 -0.00008 0.00023 0.00038 -0.00013 0.00002 0.00008 0.00011 0.00036 0.00006 0.00010 0.00034 -0.00042 -0.00035 -0.00061 -0.00054 -0.00028 -0.00021 0.00002 -0.00036 0.00017 0.00017 -0.00021 0.00032 -0.00027 -0.00066 -0.00012 -0.00045 0.00009 -0.00027 -0.00037 0.00016 -0.00020 0.00045 0.00040 0.00049 0.00044 0.00014 0.00005 0.00031 0.00022 0.00083 0.00074 0.00011 -0.00006 -0.00004 0.00012 -0.00005 -0.00003 -0.00069 -0.00085 -0.00084 -0.00057 -0.00040 -0.00021 -0.00013 0.00004 0.00023 0.00043 0.00034 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0.00001 -0.00004 0.00007 0.00007 0.00002 -0.00004 -0.00007 0.00010 0.00007 0.00003 0.00005 0.00005 0.00008 -0.00008 0.00014 -0.00021 -0.00004 -0.00001 -0.00006 0.00019 -0.00008 0.00011 0.00001 -0.00003 -0.00001 0.00016 0.00003 0.00014 -0.00007 -0.00026 0.00018 -0.00007 -0.00008 0.00012 -0.00005 0.00011 -0.00011 -0.00000 0.00016 -0.00013 -0.00005 0.00004 -0.00011 0.00013 -0.00001 -0.00002 0.00001 0.00008 -0.00015 -0.00005 -0.00007 0.00006 0.00014 0.00010 0.00007 -0.00001 0.00004 -0.00016 -0.00000 0.00016 -0.00002 -0.00003 -0.00021 -0.00006 -0.00001 0.00009 -0.00005 0.00000 -0.00019 0.00021 -0.00022 -0.00016 0.00029 -0.00009 0.00004 -0.00010 -0.00019 0.00002 -0.00016 -0.00003 0.00009 -0.00009 -0.00010 0.00005 0.00002 0.00000 0.00015 0.00018 -0.00004 0.00031 -0.00021 0.00017 0.00008 -0.00011 -0.00001 -0.00025 0.00007 0.00016 0.00010 0.00001 0.00021 0.00014 0.00009 -0.00001 0.00001 0.00021 0.00011 0.00013 -0.00013 -0.00010 -0.00003 -0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00003 -0.00006 -0.00004 0.00004 0.00005 -0.00007 0.00005 0.00002 0.00001 0.00013 0.00010 -0.00007 0.00005 0.00002 -0.00005 -0.00002 0.00021 -0.00000 0.00003 0.00026 -0.00003 0.00001 0.00012 0.00017 -0.00002 -0.00000 -0.00005 -0.00003 0.00002 0.00003 -0.00014 -0.00006 -0.00001 -0.00005 0.00003 0.00008 -0.00019 -0.00011 -0.00007 -0.00007 0.00017 0.00018 0.00009 0.00033 0.00034 0.00005 0.00011 -0.00010 -0.00003 -0.00021 0.00000 0.00006 0.00016 -0.00002 -0.00009 0.00001 -0.00017 -0.00006 0.00021 0.00008 -0.00016 0.00011 -0.00001 0.00026 0.00036 0.00038 0.00028 0.00038 0.00039 -0.00031 -0.00015 -0.00022 -0.00011 0.00005 -0.00002 -0.00007 -0.00014 -0.00007 -0.00013 -0.00019 -0.00025 -0.00016 0.00006 0.00003 -0.00029 -0.00007 -0.00010 0.00023 0.00030 0.00030 0.00011 0.00018 0.00018 0.00022 0.00007 0.00005 0.00019 0.00003 0.00002 0.00019 0.00003 0.00002 0.00005 0.00014 -0.00004 0.00005 -0.00015 -0.00006 -0.00014 -0.00002 -0.00007 -0.00023 -0.00011 -0.00017 -0.00043 -0.00001 0.00005 -0.00010 0.00001 0.00004 -0.00029 -0.00001 0.00004 -0.00061 0.00019 -0.00000 0.00002 -0.00060 -0.00028 0.00005 -0.00038 0.00002 -0.00005 0.00004 -0.00041 0.00005 0.00000 -0.00064 -0.00000 0.00002 0.00003 -0.00023 -0.00023 0.00003 0.00001 -0.00006 -0.00000 -0.00000 0.00022 -0.00014 0.00000 0.00001 -0.00016 0.00020 0.00004 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00037 0.00005 0.00000 0.00025 -0.00001 -0.00005 0.00007 0.00023 0.00026 0.00002 -0.00029 -0.00033 0.00015 0.00026 0.00002 -0.00004 0.00042 0.00049 -0.00078 0.00018 -0.00016 -0.00073 -0.00003 0.00001 0.00052 0.00013 0.00001 0.00001 0.00002 -0.00012 0.00012 0.00018 0.00026 -0.00036 -0.00052 0.00045 -0.00008 -0.00004 -0.00036 -0.00004 0.00018 -0.00020 0.00017 -0.00003 -0.00007 -0.00001 -0.00020 -0.00009 0.00041 0.00002 -0.00002 0.00003 0.00084 -0.00061 0.00031 -0.00013 -0.00003 -0.00018 0.00018 -0.00008 -0.00003 0.00017 -0.00064 -0.00014 0.00062 -0.00007 0.00000 -0.00031 0.00027 0.00012 -0.00036 0.00019 0.00011 -0.00035 0.00035 0.00007 -0.00013 -0.00025 -0.00011 0.00005 0.00018 0.00045 -0.00005 -0.00038 -0.00007 -0.00027 0.00008 0.00015 0.00007 -0.00024 -0.00010 -0.00061 0.00048 0.00021 0.00040 0.00003 0.00036 0.00050 -0.00015 -0.00002 -0.00011 0.00035 0.00048 0.00018 -0.00022 -0.00001 0.00002 0.00015 0.00024 0.00002 0.00017 0.00027 0.00004 0.00010 0.00028 -0.00016 0.00002 0.00006 0.00008 0.00041 0.00004 0.00006 0.00039 -0.00041 -0.00032 -0.00067 -0.00058 -0.00025 -0.00016 -0.00005 -0.00031 0.00019 0.00018 -0.00008 0.00043 -0.00034 -0.00061 -0.00010 -0.00050 0.00007 -0.00006 -0.00037 0.00019 0.00007 0.00041 0.00041 0.00061 0.00061 0.00012 0.00004 0.00027 0.00019 0.00085 0.00077 -0.00003 -0.00012 -0.00005 0.00007 -0.00001 0.00005 -0.00088 -0.00097 -0.00091 -0.00064 -0.00023 -0.00003 -0.00004 0.00037 0.00057 0.00048 0.00045 -0.00010 -0.00006 -0.00016 -0.00053 0.00034 0.00054 0.00028 0.00017 0.00037 0.00012 -0.00054 -0.00046 -0.00048 -0.00046 -0.00039 -0.00041 -0.00018 0.00025 0.00023 -0.00014 0.00029 0.00027 -0.00025 0.00027 -0.00004 -0.00007 0.00045 0.00014 -0.00025 -0.00030 -0.00038 -0.00044 -0.00071 -0.00076 -0.00068 -0.00037 -0.00043 -0.00015 0.00016 0.00010 -0.00021 0.00072 0.00065 -0.00029 0.00064 0.00057 0.00070 0.00015 0.00016 0.00087 0.00032 0.00034 0.00088 0.00033 0.00034 0.00037 0.00027 0.00019 0.00008 0.00019 0.00008 -0.00048 -0.00001 -0.00047 -0.00053 -0.00006 -0.00052 3.25065 1.84840 1.86077 3.35795 1.85913 1.85085 3.42997 1.82385 1.85884 3.45716 3.49792 1.82347 1.86757 3.35790 3.30526 1.84800 3.36290 3.35980 3.46344 1.85592 3.36590 1.84916 1.85096 3.50300 3.45185 1.84958 1.85133 3.32900 3.47659 1.87255 1.82347 3.25838 1.82407 1.86003 3.34848 3.40642 1.86842 1.82336 3.45225 3.27812 1.86583 1.86264 1.82336 1.86408 1.85065 1.85333 3.39487 1.87444 1.82388 1.80461 1.82876 1.83212 1.84765 2.03662 2.05381 1.91561 2.08510 1.51294 1.93276 1.68625 1.83671 1.88063 1.87254 1.82339 2.06865 1.70300 2.09287 2.78769 1.81927 1.90353 1.66065 1.89593 1.85736 1.81057 1.81621 1.78751 1.69114 1.81147 1.85533 2.11895 1.66582 2.09300 1.85353 1.83430 1.92476 1.68237 1.88597 2.14822 1.58534 1.85784 1.83316 2.12062 2.50560 1.75299 1.65336 1.88204 1.73961 1.82854 1.57764 2.11241 1.89482 2.22614 1.74226 1.86295 1.77631 1.87825 1.84193 1.90796 1.62479 2.04438 1.94174 2.04515 1.85158 2.91503 3.03268 3.06067 3.07919 3.11500 3.08412 3.00037 2.96354 3.01093 3.13488 2.96399 2.97871 3.11237 3.12929 2.97979 3.11359 3.11317 3.03699 3.15123 3.07898 3.20440 3.18507 3.03899 3.07317 3.03287 2.94165 3.18537 3.04041 3.07817 2.99163 3.22007 3.12518 3.22271 3.05467 3.31988 3.28290 3.15492 3.23847 3.03287 3.18123 1.98077 -1.98557 -0.06973 -2.40669 -0.08984 1.82600 -0.37525 1.48286 -2.25215 -0.39403 0.04369 1.96606 -2.02347 -1.85344 0.06894 2.36259 -1.91245 2.56775 2.24892 0.44594 0.16481 -1.63817 2.79046 0.42368 -1.75087 -1.27737 2.63903 0.46448 0.37115 -1.99563 2.11300 1.48061 -0.81943 -2.99153 -2.92911 1.05403 -1.11807 -0.91530 1.00958 1.06196 2.98683 -1.07656 -2.99980 3.04506 1.12182 0.98445 -0.93878 -1.50795 1.04035 3.00714 0.41304 2.96134 -1.35505 2.66328 -1.07161 0.89518 0.38496 -1.34467 2.80681 2.11357 0.38394 -1.74777 2.34075 -1.81402 0.45760 0.84722 3.13286 -1.05386 0.28983 2.16112 -2.19113 -1.63053 0.24076 2.17170 -0.34209 1.85946 -2.17869 1.62132 -2.46032 -0.21528 -2.92652 0.60237 -1.23612 -1.08114 2.44776 0.60926 -2.09312 -0.13198 1.76088 -0.37745 1.58369 -2.80663 1.57578 -0.33614 -0.24770 -2.15961 -2.38762 1.98366 -0.45354 -2.96856 1.47801 -2.39584 1.37232 -0.46429 -2.90426 -1.31368 1.03466 -1.03595 0.55463 2.90298 1.50392 -2.26712 -0.38562 -0.85246 1.65969 -2.74200 3.13896 -0.63207 1.24943 0.24442 2.17592 -1.64398 0.28752 2.50520 -1.84649 1.89267 0.12819 -2.00395 0.01464 -1.74984 2.40121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001522 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.450729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 6 6 8 9 10 10 10 11 12 12 14 14 15 16 17 17 17 18 20 20 21 23 23 23 25 26 26 26 27 29 29 32 32 35 35 37 38 38 39 40 42 6 10 12 20 5 8 19 40 7 9 32 14 11 13 31 32 13 42 15 16 20 26 18 19 30 38 21 22 35 24 25 34 29 27 28 36 29 30 31 33 34 36 37 38 39 41 1.7204 0.9781 0.9846 1.777 0.9838 0.9794 1.8152 0.9651 0.9836 1.8298 1.8509 0.9649 0.9883 1.7772 1.7492 0.9779 1.7798 1.7779 1.8328 0.9821 1.7814 0.9785 0.9795 1.854 1.8266 0.9787 0.9797 1.7618 1.8399 0.9909 0.9649 1.7243 0.9653 0.9843 1.7718 1.8027 0.9887 0.9649 1.8269 1.7346 0.9873 0.9857 0.9649 0.9864 0.9793 0.9807 1.7967 0.9919 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 5 5 5 8 8 19 2 2 7 2 2 2 11 11 13 10 3 3 13 9 9 15 18 18 19 3 3 3 15 15 21 24 24 25 16 16 16 27 27 28 25 25 25 27 27 30 8 8 8 11 11 33 21 21 36 18 18 18 37 37 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 19 40 19 40 40 7 9 9 11 13 31 13 31 31 32 13 42 42 15 16 16 19 30 30 15 21 22 21 22 22 25 34 34 27 28 36 28 36 36 27 30 31 30 31 31 11 33 34 33 34 34 36 37 37 37 39 41 39 41 41 103.3824 104.7808 104.9756 105.8581 116.6765 117.6595 109.755 119.4844 86.704 110.7308 96.6004 105.2342 107.7543 107.265 104.4447 118.5697 97.5644 119.9218 159.7649 104.2379 109.0641 95.1184 108.6217 106.4184 103.7374 104.0602 102.4235 96.8882 103.779 106.2874 121.4276 95.474 119.8939 106.2044 105.1004 110.3015 96.3955 108.0481 123.0952 90.8235 106.4477 105.0368 121.5032 143.5717 100.4443 94.7075 107.8318 99.6732 104.7663 90.3442 121.0672 108.5472 127.5562 99.826 106.7494 101.7645 107.6199 105.5367 109.3084 93.1306 117.142 111.2178 117.1824 106.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 4 6 10 14 14 17 4 20 23 26 17 10 23 26 35 1 1 1 6 12 4 6 10 14 14 17 4 20 23 26 17 10 23 26 35 1 1 2 3 8 9 13 15 16 18 19 21 25 27 30 31 34 36 37 39 40 42 2 3 8 9 13 15 16 18 19 21 25 27 30 31 34 36 37 39 40 10 20 32 14 12 20 26 38 17 35 29 29 29 29 32 35 38 38 4 12 10 20 32 14 12 20 26 38 17 35 29 29 29 29 32 35 38 38 4 15 2 3 1 5 2 1 2 2 1 4 3 3 4 2 4 2 2 2 8 15 2 3 1 5 2 1 2 2 1 4 3 3 4 2 4 2 2 2 -1 -1 -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 -2 167.0368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7443 175.3565 176.4453 178.4654 176.7009 171.9284 169.7781 172.5098 179.6228 169.8382 170.6741 178.3232 179.285 170.7035 178.3986 178.393 174.0112 180.5674 176.4075 183.5902 182.487 174.1351 176.0851 173.8054 168.5169 182.4965 174.1798 176.3643 171.3871 184.4675 179.068 184.6489 175.0264 190.1949 188.0688 180.7531 185.5638 173.7714 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 39 39 39 42 42 42 39 39 40 40 40 40 40 42 42 42 5 5 8 8 40 40 5 5 5 19 19 19 40 40 40 7 7 7 9 9 9 2 2 7 7 2 2 11 11 31 31 2 2 2 11 11 11 13 13 13 13 13 13 42 42 42 2 13 31 10 10 10 9 9 9 16 16 16 9 9 9 15 15 15 18 18 18 19 19 19 19 19 19 30 30 30 3 3 15 15 22 22 24 24 24 34 34 34 24 24 24 25 25 25 16 16 16 28 28 28 36 36 36 16 16 27 27 28 28 21 21 21 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 4 4 4 4 4 4 12 12 12 12 38 38 38 38 38 38 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 11 11 11 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 5 8 19 5 8 19 3 13 3 13 18 37 41 18 37 41 18 30 18 30 18 30 11 33 34 11 33 34 11 33 34 11 13 31 11 13 31 15 16 15 16 3 42 3 42 3 42 25 27 30 25 27 30 25 27 30 15 21 22 15 21 22 32 32 32 8 33 34 3 21 22 3 21 22 27 28 36 27 28 36 25 27 31 25 27 31 37 39 41 37 39 41 36 37 36 37 36 37 27 30 31 27 30 31 8 11 33 8 11 33 25 30 31 25 30 31 25 30 31 21 37 21 37 21 37 18 39 41 18 39 113.4812 -113.7785 -3.9964 -137.9029 -5.1627 104.6194 -21.5064 84.9458 -129.0294 -22.5772 2.4998 112.6422 -115.9597 -106.1962 3.9462 135.3443 -109.552 147.1399 128.8921 25.584 9.4573 -93.8508 159.8847 24.2932 -100.3286 -73.1984 151.2102 26.5884 21.2852 -114.3063 121.0719 84.8617 -46.9536 -171.3984 -167.8041 60.3805 -64.0642 -52.4663 57.8207 60.8109 171.0979 -61.6896 -171.8782 174.4536 64.2649 56.3565 -53.8322 -86.3972 59.6145 172.2998 23.6615 169.6733 -77.6415 152.6451 -61.3432 51.3421 22.0934 -77.0303 160.82 121.1007 21.977 -100.1727 134.0875 -103.9616 26.2247 48.5454 179.509 -60.3516 16.5865 123.7923 -125.5585 -93.4323 13.7735 124.4227 -19.5694 106.5659 -124.8021 92.9214 -140.9433 -12.3114 -167.6672 34.4992 -70.8377 -61.9368 140.2296 34.8927 -119.9127 -7.5772 100.8935 -21.6224 90.7131 -160.8163 90.2994 -19.242 -14.1704 -123.7118 -136.7599 113.6986 -25.9472 -170.065 84.7085 -137.263 78.6192 -26.6073 -166.3896 -75.3096 59.2447 -59.3386 31.7415 166.2957 86.1281 -129.9046 -22.1034 -48.8927 95.0747 -157.1242 179.7986 -36.234 71.5671 13.9826 124.6556 -94.2038 16.4692 143.5266 -105.8004 108.4694 7.3453 -114.7907 0.8693 -100.2548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0449299950 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 0 223.99160000000003 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0.3439400 0.2838567 0.2351454 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= 490 489 489 490 490 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 1.75679960e+00 7.49844450e-01 -5.37819038e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 0.000862572 -0.001150064 -0.001903037 -0.000043595 -0.000420431 -0.000479126 0.001614265 0.002540040 0.000344800 0.002801748 0.001646053 -0.001912015 -0.001875222 -0.002079079 -0.001375806 -0.002457485 0.000771152 0.000937704 0.001856476 -0.002201287 0.002745686 -0.000311960 -0.000520919 0.002155153 0.001112943 0.001250412 -0.000986019 0.000445287 -0.000358597 -0.000794166 -0.001198378 -0.000550005 -0.000404433 0.001745030 -0.003179692 -0.001162185 -0.002508004 0.000796742 0.002069944 0.000897179 0.000684044 0.002868102 0.001872710 -0.001828672 -0.002742690 -0.002204945 0.002029947 -0.002116940 -0.002524704 0.001762642 -0.000715427 0.002316052 0.000495738 -0.001624846 -0.000190197 -0.002728570 0.000543374 -0.000620892 -0.001122870 0.002144166 0.000092811 0.000372042 -0.000590067 0.002733052 -0.000008651 -0.000156865 -0.003116862 -0.000607990 0.000101636 0.001010656 0.000391344 0.003855616 0.001741060 0.001651302 -0.002990318 0.002998364 0.000324737 0.000193892 -0.001832603 -0.001117010 -0.000056835 -0.000767949 0.002457576 0.000174371 -0.001240828 0.000774644 0.000352718 0.000080787 0.000370830 0.000403798 0.001048733 -0.001151889 0.000909399 0.001035619 0.000588314 -0.000718476 -0.000856341 -0.002458539 0.000977590 -0.000399184 0.000185612 0.000115619 0.002103208 0.001319208 -0.000862687 -0.001538720 0.001339773 0.002306277 -0.001801205 -0.001493672 -0.001834292 -0.000190287 0.001831941 0.000969909 -0.000005480 -0.000226348 -0.000339224 -0.004090826 -0.000426069 0.001285220 0.000246708 0.000560584 -0.002754244 0.001160410 -0.000514324 0.001064723 0.004090826 0.001577262 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74567865776 -1070.74567949743 -0.000000839665 -1070.74567949339 0.000000004035 -1070.74567950931 -0.000000015918 -1070.74567950950 -0.000000000196 -1070.74567950947 0.000000000030 -1070.74567951 6 1.067096691657e+03 -5.102713753061e+03 1.679534694982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT29304.400S Tue Nov 5 05:04:44 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 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 H H -0.786071 0.464392 0.385791 -0.761099 0.345336 -0.774707 0.325263 0.427697 0.434173 -0.834807 0.406088 -0.756556 0.358526 -0.721592 0.350679 0.375986 -0.781849 0.386499 0.389576 -0.771316 0.430692 0.333211 -0.662809 0.294639 0.375169 -0.785124 0.429657 0.341496 -0.860883 0.462739 0.393246 -0.779151 0.357642 0.409670 -0.776524 0.384304 0.403844 -0.783986 0.447187 0.364732 0.335439 0.422802 -0.00000 -19.13185 -19.13000 -19.12747 -19.12696 -19.12616 -19.12499 -19.12114 -19.11946 -19.11751 -19.11349 -19.11310 -19.11250 -19.11187 -19.10845 -1.03020 -1.02391 -1.02133 -1.01762 -1.01510 -1.01489 -1.01017 -1.00782 -1.00406 -0.99943 -0.99395 -0.99170 -0.99065 -0.98612 -0.55095 -0.53959 -0.53769 -0.53748 -0.53678 -0.53517 -0.52831 -0.52713 -0.52652 -0.52589 -0.52369 -0.52102 -0.52036 -0.51944 -0.44090 -0.43656 -0.43235 -0.42221 -0.41679 -0.40665 -0.40150 -0.39967 -0.39531 -0.39287 -0.38317 -0.37815 -0.37559 -0.36207 -0.33254 -0.32852 -0.32725 -0.32680 -0.32534 -0.32499 -0.32260 -0.32145 -0.31859 -0.31747 -0.31522 -0.31451 -0.31429 -0.30999 -0.00061 0.02653 0.03351 0.04304 0.05836 0.06185 0.07244 0.07660 0.08660 0.10028 0.10355 0.10723 0.11061 0.11539 0.11629 0.12040 0.12480 0.13399 0.14141 0.14739 0.14894 0.15310 0.15919 0.16196 0.16692 0.17263 0.17755 0.17804 0.18450 0.18626 0.19220 0.19787 0.20209 0.20872 0.20945 0.21414 0.21645 0.22001 0.22229 0.23114 0.23402 0.24138 0.24450 0.24950 0.25383 0.25418 0.25752 0.25874 0.26289 0.26628 0.27052 0.27541 0.27908 0.28260 0.28558 0.28957 0.29111 0.29364 0.29592 0.29778 0.30130 0.30256 0.30437 0.30937 0.31417 0.32422 0.33193 0.33749 0.35399 0.36449 0.37506 0.39424 0.41128 0.41854 0.42808 0.44013 0.44690 0.45651 0.46681 0.47769 0.49279 0.50709 0.51312 0.51842 0.52500 0.53552 0.53968 0.55259 0.55341 0.55897 0.56122 0.57722 0.58401 0.58996 0.59703 0.60095 0.60486 0.61481 0.62433 0.62787 0.63805 0.64388 0.64744 0.66111 0.66420 0.66903 0.68139 0.68408 0.69248 0.70501 0.73299 0.73495 0.94735 0.95562 0.96337 0.97085 0.97323 0.98021 0.98374 0.98849 0.99628 1.01219 1.01689 1.02204 1.02359 1.03454 1.03636 1.04337 1.05275 1.05699 1.05882 1.06264 1.07043 1.07829 1.08449 1.08770 1.08912 1.09672 1.10646 1.10769 1.11364 1.11573 1.11726 1.12476 1.13249 1.13979 1.14620 1.15237 1.15548 1.16440 1.17970 1.18891 1.20152 1.21966 1.24801 1.25399 1.26080 1.27048 1.27462 1.28196 1.29394 1.29454 1.29944 1.30882 1.31568 1.32082 1.32383 1.33713 1.34797 1.35232 1.36057 1.36628 1.37463 1.37694 1.38353 1.39305 1.39957 1.41083 1.41321 1.42823 1.43139 1.44427 1.44863 1.46245 1.46933 1.48015 1.48665 1.49632 1.50680 1.50790 1.51719 1.54670 1.55141 1.56204 1.56922 1.57842 1.58915 1.60402 1.61058 1.61610 1.62838 1.64682 1.64826 1.65733 1.66399 1.66923 1.67881 1.69928 1.70443 1.71362 1.72236 1.73489 1.74348 1.75413 1.76734 1.78298 1.78766 1.80523 1.81247 1.82082 1.83852 1.84019 1.86177 1.89214 2.02822 2.03305 2.04005 2.04403 2.04919 2.05211 2.06115 2.21915 2.22110 2.23056 2.26289 2.28756 2.29781 2.30308 2.32065 2.32389 2.33177 2.34084 2.34764 2.36457 2.38295 2.40857 2.41876 2.43835 2.46565 2.47210 2.51403 2.54384 2.56213 2.57352 2.58225 2.59361 2.59712 2.59944 2.63674 2.67729 2.69665 2.70409 2.70833 2.72649 2.73791 2.74456 2.74959 2.75094 2.76291 2.76729 2.77578 2.80744 2.82752 2.83264 2.84231 2.84475 2.85182 2.87034 2.89183 2.92514 3.06458 3.06819 3.07576 3.07798 3.07944 3.09768 3.10117 3.10319 3.10676 3.10978 3.11569 3.11749 3.12289 3.12349 3.13042 3.13341 3.14472 3.15166 3.15816 3.16141 3.16418 3.16905 3.17419 3.17523 3.18117 3.18994 3.19371 3.22027 3.29092 3.29876 3.30245 3.31187 3.31378 3.31894 3.32694 3.33645 3.34891 3.35389 3.36177 3.36368 3.37565 3.38224 3.68498 3.69446 3.70775 3.71190 3.71882 3.72497 3.72809 3.73326 3.73517 3.74115 3.75959 3.76804 3.78273 3.79522 3.90803 3.91294 3.91881 3.92451 3.93107 3.93513 3.93860 3.94298 3.94529 3.95579 3.96127 3.97059 3.98679 4.00445 5.00697 5.01294 5.02194 5.02504 5.02657 5.03434 5.03737 5.04570 5.04867 5.05968 5.06748 5.07268 5.16169 5.24097 5.37102 5.39656 5.40413 5.41245 5.42405 5.44797 5.45093 5.46263 5.46691 5.47463 5.50146 5.51682 5.53079 5.54887 5.65728 5.66045 5.66596 5.67040 5.67426 5.67863 5.68150 5.70792 5.72365 5.73273 5.75153 5.76961 5.77629 5.78381 49.87024 49.88528 49.90589 49.91233 49.92133 49.92397 49.92584 49.93574 49.94182 49.94631 49.95510 49.95858 49.97309 49.98460 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 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 H H -0.790348 0.459596 0.396374 -0.760985 0.349400 -0.765712 0.322004 0.419367 0.424131 -0.833096 0.409694 -0.774190 0.363206 -0.729398 0.354533 0.376896 -0.785118 0.384500 0.390293 -0.762926 0.417717 0.339001 -0.713705 0.314238 0.391211 -0.773635 0.421404 0.345445 -0.849635 0.450595 0.401079 -0.747129 0.356596 0.400067 -0.781765 0.386634 0.405439 -0.768170 0.426934 0.379152 0.339311 0.410995 -0.00000 1.93614210e+00 8.41010981e-01 -3.68937853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9212 2.1376 -0.9377 5.4467 -79.3897 -89.3883 -102.3355 12.0125 -13.1473 -7.0021 10.9814 0.9828 -11.9643 12.0125 -13.1473 -7.0021 87.3708 -32.8005 49.8975 52.2680 -8.2112 -113.5488 -25.6846 69.6327 5.7219 -5.4079 -2435.8945 -1958.3288 -1368.5009 117.9394 -127.1324 190.5645 -159.2478 -169.1762 -34.7248 -770.1629 -652.6342 -552.8446 32.5707 35.2337 -17.1228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7456795 3.941E-9 1.847E-5 -2.6816566,0.7909924,1.8906642,12.3562136,-7.4694042,-7.8358948 C01[X(H28O14)] -1.6047857 -1.123637 0.8684259 0.000000562 0.000024715 -0.000007612 -0.000017054 -0.000005097 -0.000000674 0.000002539 -0.000013122 -0.000005138 -0.000019315 0.000018057 -0.000027295 -0.000011962 -0.000001244 0.000013149 0.000011597 -0.000009418 -0.000014609 -0.000000013 0.000005176 0.000002469 -0.000006866 -0.000009606 0.000025890 0.000019068 0.000000384 0.000004223 0.000008320 0.000022461 0.000016147 0.000028712 -0.000031710 0.000012916 -0.000022048 -0.000012924 -0.000024420 -0.000021007 0.000007162 0.000019118 -0.000013743 0.000004351 0.000008063 -0.000006707 -0.000008584 -0.000021621 0.000019714 0.000008890 0.000004798 -0.000005387 0.000014470 0.000034331 0.000022206 -0.000014364 -0.000005119 -0.000004832 -0.000018008 -0.000010026 0.000008788 -0.000030470 0.000023700 0.000000034 0.000042378 -0.000002378 -0.000001753 -0.000017949 -0.000029784 -0.000000842 0.000028245 -0.000000228 0.000014499 0.000016464 -0.000005178 -0.000025406 0.000000621 0.000016720 -0.000052699 -0.000004577 0.000021125 0.000043918 0.000021773 -0.000023389 0.000034265 0.000000150 0.000001329 -0.000000706 -0.000028726 0.000031163 -0.000009235 0.000002479 -0.000026182 0.000023255 0.000018015 -0.000025983 -0.000038155 0.000031661 0.000003451 0.000009105 -0.000004393 -0.000008705 0.000018525 -0.000019825 -0.000003980 0.000011891 -0.000025149 0.000019614 -0.000002445 -0.000004040 -0.000029901 -0.000007029 0.000013446 -0.000013468 0.000014493 0.000026344 0.000021010 -0.000036158 -0.000046508 0.000002545 0.000005659 0.000013066 -0.000002694 -0.000003202 -0.000003038 -0.000000678 0.000009415 -0.000011554 0.000007301 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4792,-2.0621,-2.4046;.3327,-.7239,2.2467;2.6442,-1.0612,-.2382;-2.1345,-2.2899,-1.3562;-2.7435,-2.9109,-1.7746;1.1622,.0737,3.6008;1.8239,-.5119,3.9886;-2.2781,-2.3838,-.3877;1.6745,.7195,3.0556;-.0191,-1.0055,1.3722;-.7764,-1.6027,1.5337;2.0969,-1.8707,-.1713;1.3565,-1.6134,.4204;2.4545,1.8686,1.9922;2.9184,1.3756,1.2857;1.7374,2.3368,1.5168;-2.2599,.4293,-2.0242;-1.4315,.5427,-2.533;-2.2947,-.5318,-1.8375;3.5002,.5392,-.2633;2.9875,1.119,-.882;4.4246,.6113,-.5306;-3.7075,.0483,1.8358;-3.6806,.3071,2.7654;-2.9741,.5474,1.4094;.4348,3.0259,.4374;-.3456,2.42,.4741;.09,3.9218,.534;-1.5241,1.1481,.5227;-1.7845,.9415,-.407;-.9463,.3972,.7946;-2.4465,-2.3419,1.3811;-2.802,-3.0969,1.8654;-2.9988,-1.562,1.6253;1.9266,2.1526,-1.7649;1.3618,2.5151,-1.0517;1.337,1.5829,-2.3031;.262,.4993,-3.2508;.4015,-.451,-3.003;-.4077,-2.2026,-2.0169;.3337,.5382,-4.2125;1.0894,-2.0144,-1.6333; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF58 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4792,-2.0621,-2.4046;.3327,-.7239,2.2467;2.6442,-1.0612,-.2382;-2.1345,-2.2899,-1.3562;-2.7435,-2.9109,-1.7746;1.1622,.0737,3.6008;1.8239,-.5119,3.9886;-2.2781,-2.3838,-.3877;1.6745,.7195,3.0556;-.0191,-1.0055,1.3722;-.7764,-1.6027,1.5337;2.0969,-1.8707,-.1713;1.3565,-1.6134,.4204;2.4545,1.8686,1.9922;2.9184,1.3756,1.2857;1.7374,2.3368,1.5168;-2.2599,.4293,-2.0242;-1.4315,.5427,-2.533;-2.2947,-.5318,-1.8375;3.5002,.5392,-.2633;2.9875,1.119,-.882;4.4246,.6113,-.5306;-3.7075,.0483,1.8358;-3.6806,.3071,2.7654;-2.9741,.5474,1.4094;.4348,3.0259,.4374;-.3456,2.42,.4741;.09,3.9218,.534;-1.5241,1.1481,.5227;-1.7845,.9415,-.407;-.9463,.3972,.7946;-2.4465,-2.3419,1.3811;-2.802,-3.0969,1.8654;-2.9988,-1.562,1.6253;1.9266,2.1526,-1.7649;1.3618,2.5151,-1.0517;1.337,1.5829,-2.3031;.262,.4993,-3.2508;.4015,-.451,-3.003;-.4077,-2.2026,-2.0169;.3337,.5382,-4.2125;1.0894,-2.0144,-1.6333; Optimization 14H2O CONF58 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/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 1 1 1 2 2 3 3 4 4 4 4 6 6 8 9 10 10 10 11 12 12 14 14 15 16 17 17 17 18 20 20 21 23 23 23 25 26 26 26 27 29 29 32 32 35 35 37 38 38 39 40 42 6 10 12 20 5 8 19 40 7 9 32 14 11 13 31 32 13 42 15 16 20 26 18 19 30 38 21 22 35 24 25 34 29 27 28 36 29 30 31 33 34 36 37 38 39 41 1.7204 0.9781 0.9846 1.777 0.9838 0.9794 1.8152 0.9651 0.9836 1.8298 1.8509 0.9649 0.9883 1.7772 1.7492 0.9779 1.7798 1.7779 1.8328 0.9821 1.7814 0.9785 0.9795 1.854 1.8266 0.9787 0.9797 1.7618 1.8399 0.9909 0.9649 1.7243 0.9653 0.9843 1.7718 1.8027 0.9887 0.9649 1.8269 1.7346 0.9873 0.9857 0.9649 0.9864 0.9793 0.9807 1.7967 0.9919 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 40 5 5 5 8 8 19 2 2 7 2 2 2 11 11 13 10 3 3 13 9 9 15 18 18 19 3 3 3 15 15 21 24 24 25 16 16 16 27 27 28 25 25 25 27 27 30 8 8 8 11 11 33 21 21 36 18 18 18 37 37 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 19 40 19 40 40 7 9 9 11 13 31 13 31 31 32 13 42 42 15 16 16 19 30 30 15 21 22 21 22 22 25 34 34 27 28 36 28 36 36 27 30 31 30 31 31 11 33 34 33 34 34 36 37 37 37 39 41 39 41 41 103.3824 104.7808 104.9756 105.8581 116.6765 117.6595 109.755 119.4844 86.704 110.7308 96.6004 105.2342 107.7543 107.265 104.4447 118.5697 97.5644 119.9218 159.7649 104.2379 109.0641 95.1184 108.6217 106.4184 103.7374 104.0602 102.4235 96.8882 103.779 106.2874 121.4276 95.474 119.8939 106.2044 105.1004 110.3015 96.3955 108.0481 123.0952 90.8235 106.4477 105.0368 121.5032 143.5717 100.4443 94.7075 107.8318 99.6732 104.7663 90.3442 121.0672 108.5472 127.5562 99.826 106.7494 101.7645 107.6199 105.5367 109.3084 93.1306 117.142 111.2178 117.1824 106.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 12 4 6 10 14 14 17 4 20 23 26 17 10 23 26 35 1 1 1 6 12 4 6 10 14 14 17 4 20 23 26 17 10 23 26 35 1 1 1 2 3 8 9 13 15 16 18 19 21 25 27 30 31 34 36 37 39 40 42 2 3 8 9 13 15 16 18 19 21 25 27 30 31 34 36 37 39 40 42 10 20 32 14 12 20 26 38 17 35 29 29 29 29 32 35 38 38 4 12 10 20 32 14 12 20 26 38 17 35 29 29 29 29 32 35 38 38 4 12 15 2 3 1 5 2 1 2 2 1 4 3 3 4 2 4 2 2 2 8 15 2 3 1 5 2 1 2 2 1 4 3 3 4 2 4 2 2 2 8 -1 -1 -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 -2 -2 167.0368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7443 175.3565 176.4453 178.4654 176.7009 171.9284 169.7781 172.5098 179.6228 169.8382 170.6741 178.3232 179.285 170.7035 178.3986 178.393 174.0112 180.5674 176.4075 183.5902 182.487 174.1351 176.0851 173.8054 168.5169 182.4965 174.1798 176.3643 171.3871 184.4675 179.068 184.6489 175.0264 190.1949 188.0688 180.7531 185.5638 173.7714 182.2699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 39 39 39 42 42 42 39 39 40 40 40 40 40 42 42 42 5 5 8 8 40 40 5 5 5 19 19 19 40 40 40 7 7 7 9 9 9 2 2 7 7 2 2 11 11 31 31 2 2 2 11 11 11 13 13 13 13 13 13 42 42 42 2 13 31 10 10 10 9 9 9 16 16 16 9 9 9 15 15 15 18 18 18 19 19 19 19 19 19 30 30 30 3 3 15 15 22 22 24 24 24 34 34 34 24 24 24 25 25 25 16 16 16 28 28 28 36 36 36 16 16 27 27 28 28 21 21 21 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 12 12 12 12 38 38 38 38 38 38 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 11 11 11 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 5 8 19 5 8 19 3 13 3 13 18 37 41 18 37 41 18 30 18 30 18 30 11 33 34 11 33 34 11 33 34 11 13 31 11 13 31 15 16 15 16 3 42 3 42 3 42 25 27 30 25 27 30 25 27 30 15 21 22 15 21 22 32 32 32 8 33 34 3 21 22 3 21 22 27 28 36 27 28 36 25 27 31 25 27 31 37 39 41 37 39 41 36 37 36 37 36 37 27 30 31 27 30 31 8 11 33 8 11 33 25 30 31 25 30 31 25 30 31 21 37 21 37 21 37 18 39 41 18 39 41 113.4812 -113.7785 -3.9964 -137.9029 -5.1627 104.6194 -21.5064 84.9458 -129.0294 -22.5772 2.4998 112.6422 -115.9597 -106.1962 3.9462 135.3443 -109.552 147.1399 128.8921 25.584 9.4573 -93.8508 159.8847 24.2932 -100.3286 -73.1984 151.2102 26.5884 21.2852 -114.3063 121.0719 84.8617 -46.9536 -171.3984 -167.8041 60.3805 -64.0642 -52.4663 57.8207 60.8109 171.0979 -61.6896 -171.8782 174.4536 64.2649 56.3565 -53.8322 -86.3972 59.6145 172.2998 23.6615 169.6733 -77.6415 152.6451 -61.3432 51.3421 22.0934 -77.0303 160.82 121.1007 21.977 -100.1727 134.0875 -103.9616 26.2247 48.5454 179.509 -60.3516 16.5865 123.7923 -125.5585 -93.4323 13.7735 124.4227 -19.5694 106.5659 -124.8021 92.9214 -140.9433 -12.3114 -167.6672 34.4992 -70.8377 -61.9368 140.2296 34.8927 -119.9127 -7.5772 100.8935 -21.6224 90.7131 -160.8163 90.2994 -19.242 -14.1704 -123.7118 -136.7599 113.6986 -25.9472 -170.065 84.7085 -137.263 78.6192 -26.6073 -166.3896 -75.3096 59.2447 -59.3386 31.7415 166.2957 86.1281 -129.9046 -22.1034 -48.8927 95.0747 -157.1242 179.7986 -36.234 71.5671 13.9826 124.6556 -94.2038 16.4692 143.5266 -105.8004 108.4694 7.3453 -114.7907 0.8693 -100.2548 137.6092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00057 0.00072 0.00084 0.00090 0.00105 0.00109 0.00122 0.00147 0.00152 0.00198 0.00200 0.00206 0.00224 0.00238 0.00257 0.00273 0.00280 0.00316 0.00358 0.00370 0.00407 0.00425 0.00434 0.00481 0.00493 0.00508 0.00533 0.00550 0.00573 0.00601 0.00637 0.00663 0.00716 0.00728 0.00760 0.00774 0.00788 0.00844 0.00855 0.00903 0.00914 0.00923 0.00946 0.00985 0.01001 0.01024 0.01033 0.01052 0.01097 0.01116 0.01130 0.01153 0.01175 0.01200 0.01210 0.01255 0.01272 0.01328 0.01343 0.01353 0.01379 0.01413 0.01438 0.01464 0.01517 0.01535 0.01579 0.01633 0.01636 0.01742 0.01749 0.01815 0.01844 0.01940 0.01986 0.02023 0.02083 0.03170 0.03475 0.04089 0.04223 0.04233 0.04444 0.04449 0.04578 0.04663 0.04753 0.05128 0.05162 0.05347 0.05399 0.31096 0.32186 0.33447 0.34309 0.36151 0.38645 0.40736 0.41422 0.42135 0.42413 0.42922 0.43456 0.43872 0.44169 0.45012 0.45317 0.45713 0.46115 0.46303 0.46603 0.47418 0.52629 0.52685 0.52699 0.52707 0.52725 0.52767 0.52813 Angle between quadratic step and forces= 60.67 degrees. 1 2 3 0.00232478 0.00000575 0.00000000 0.00000857 0.00000213 0.00000213 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.25107 1.84841 1.86072 3.35806 1.85912 1.85081 3.43025 1.82385 1.85880 3.45777 3.49773 1.82347 1.86755 3.35850 3.30553 1.84795 3.36328 3.35977 3.46349 1.85588 3.36631 1.84911 1.85096 3.50364 3.45185 1.84956 1.85130 3.32923 3.47683 1.87252 1.82346 3.25844 1.82407 1.86003 3.34826 3.40656 1.86842 1.82335 3.45242 3.27792 1.86580 1.86268 1.82334 1.86406 1.85064 1.85332 3.39524 1.87438 1.82388 1.80436 1.82877 1.83217 1.84757 2.03639 2.05355 1.91559 2.08540 1.51327 1.93262 1.68599 1.83668 1.88067 1.87213 1.82290 2.06943 1.70282 2.09303 2.78842 1.81929 1.90353 1.66013 1.89581 1.85735 1.81056 1.81619 1.78763 1.69102 1.81129 1.85507 2.11931 1.66634 2.09254 1.85362 1.83435 1.92512 1.68242 1.88579 2.14842 1.58517 1.85786 1.83324 2.12063 2.50580 1.75308 1.65296 1.88202 1.73963 1.82852 1.57680 2.11302 1.89451 2.22628 1.74229 1.86313 1.77612 1.87832 1.84196 1.90779 1.62544 2.04451 1.94112 2.04522 1.85158 2.91534 3.03241 3.06055 3.07955 3.11481 3.08401 3.00072 2.96319 3.01086 3.13501 2.96424 2.97882 3.11233 3.12911 2.97934 3.11364 3.11355 3.03707 3.15150 3.07889 3.20425 3.18500 3.03923 3.07326 3.03348 2.94117 3.18516 3.04001 3.07814 2.99127 3.21957 3.12533 3.22273 3.05479 3.31953 3.28242 3.15474 3.23870 3.03288 3.18121 1.98062 -1.98581 -0.06975 -2.40686 -0.09011 1.82595 -0.37536 1.48258 -2.25199 -0.39405 0.04363 1.96598 -2.02388 -1.85347 0.06887 2.36220 -1.91204 2.56807 2.24959 0.44652 0.16506 -1.63801 2.79051 0.42400 -1.75106 -1.27755 2.63912 0.46405 0.37150 -1.99502 2.11310 1.48112 -0.81950 -2.99147 -2.92873 1.05384 -1.11813 -0.91571 1.00916 1.06135 2.98622 -1.07669 -2.99984 3.04479 1.12163 0.98361 -0.93955 -1.50792 1.04047 3.00720 0.41297 2.96136 -1.35510 2.66416 -1.07064 0.89609 0.38560 -1.34443 2.80684 2.11361 0.38357 -1.74834 2.34027 -1.81447 0.45771 0.84728 3.13302 -1.05333 0.28949 2.16058 -2.19141 -1.63070 0.24039 2.17159 -0.34155 1.85993 -2.17821 1.62178 -2.45993 -0.21487 -2.92634 0.60212 -1.23635 -1.08100 2.44747 0.60899 -2.09287 -0.13225 1.76092 -0.37738 1.58324 -2.80677 1.57602 -0.33584 -0.24732 -2.15918 -2.38691 1.98442 -0.45286 -2.96819 1.47844 -2.39569 1.37216 -0.46439 -2.90405 -1.31440 1.03401 -1.03565 0.55399 2.90241 1.50322 -2.26726 -0.38578 -0.85334 1.65937 -2.74233 3.13808 -0.63240 1.24908 0.24404 2.17565 -1.64417 0.28744 2.50501 -1.84657 1.89315 0.12820 -2.00348 0.01517 -1.74978 2.40173 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00211 -0.00006 0.00021 0.00015 -0.00005 0.00007 0.00010 -0.00001 0.00014 -0.00103 0.00124 -0.00002 -0.00002 -0.00081 0.00013 -0.00010 -0.00162 0.00015 0.00242 0.00014 -0.00264 -0.00007 -0.00001 0.00104 0.00016 0.00007 0.00005 -0.00164 -0.00100 0.00012 0.00001 -0.00083 -0.00001 -0.00005 0.00199 0.00010 -0.00016 -0.00003 0.00097 0.00125 0.00014 -0.00007 0.00001 -0.00016 -0.00008 0.00004 -0.00081 0.00024 0.00000 0.00024 -0.00013 -0.00009 0.00001 0.00180 0.00169 -0.00097 -0.00119 -0.00155 0.00144 0.00110 0.00008 0.00059 0.00209 0.00234 -0.00274 0.00179 -0.00339 -0.00361 -0.00018 -0.00044 0.00323 -0.00081 0.00095 0.00013 0.00011 -0.00037 0.00189 0.00141 0.00038 -0.00554 -0.00164 0.00587 -0.00021 -0.00024 -0.00001 -0.00071 0.00086 -0.00074 -0.00031 0.00034 -0.00100 0.00075 -0.00060 -0.00076 0.00069 0.00062 0.00022 0.00028 0.00487 -0.00317 -0.00001 -0.00042 -0.00065 -0.00007 0.00094 -0.00051 -0.00001 0.00032 -0.00157 -0.00074 0.00216 -0.00020 0.00002 -0.00188 -0.00009 0.00020 -0.00026 0.00045 -0.00058 -0.00016 0.00040 -0.00068 -0.00066 0.00038 -0.00063 0.00100 0.00015 0.00003 -0.00024 -0.00074 -0.00015 -0.00131 0.00062 -0.00024 -0.00044 0.00007 -0.00029 0.00032 0.00033 -0.00019 0.00072 0.00048 0.00088 0.00053 -0.00081 -0.00075 -0.00146 0.00001 0.00126 0.00065 -0.00079 0.00068 0.00043 0.00122 0.00167 -0.00045 0.00105 0.00149 -0.00063 -0.00171 -0.00072 -0.00192 -0.00094 0.00120 0.00128 0.00246 0.00127 0.00135 0.00252 -0.00128 -0.00124 -0.00162 -0.00158 0.00025 0.00029 0.00007 -0.00189 0.00091 0.00154 -0.00041 0.00239 -0.00118 -0.00314 -0.00034 -0.00172 -0.00049 0.00196 -0.00118 0.00004 0.00250 -0.00094 -0.00075 0.00101 0.00120 0.00067 0.00029 0.00021 -0.00017 0.00307 0.00268 -0.00115 -0.00161 -0.00037 0.00034 -0.00011 0.00113 -0.00392 -0.00437 -0.00313 -0.00218 -0.00098 0.00293 0.00128 0.00248 0.00638 0.00570 0.00703 0.00235 -0.00401 -0.00384 -0.00485 0.00253 0.00267 0.00310 0.00166 0.00180 0.00224 -0.00160 -0.00089 -0.00050 -0.00220 -0.00148 -0.00110 -0.00045 0.00114 0.00028 0.00023 0.00181 0.00096 -0.00256 -0.00069 -0.00156 -0.00054 0.00133 0.00045 -0.00060 -0.00087 -0.00182 -0.00209 -0.00786 -0.00814 -0.00323 -0.00175 -0.00210 -0.00288 -0.00139 -0.00175 -0.00073 0.00419 0.00333 -0.00132 0.00360 0.00274 0.00273 0.00141 0.00188 0.00298 0.00167 0.00213 0.00221 0.00090 0.00136 0.00142 0.00096 0.00078 0.00032 0.00043 -0.00002 -0.00096 -0.00008 -0.00168 -0.00159 -0.00072 -0.00231 -0.00211 -0.00007 0.00021 0.00015 -0.00005 0.00007 0.00010 -0.00001 0.00014 -0.00103 0.00124 -0.00002 -0.00002 -0.00081 0.00013 -0.00009 -0.00162 0.00016 0.00242 0.00014 -0.00264 -0.00007 -0.00001 0.00104 0.00016 0.00007 0.00005 -0.00164 -0.00100 0.00012 0.00001 -0.00083 -0.00001 -0.00005 0.00199 0.00010 -0.00016 -0.00003 0.00096 0.00125 0.00014 -0.00007 0.00001 -0.00016 -0.00008 0.00004 -0.00081 0.00023 0.00000 0.00024 -0.00013 -0.00009 0.00002 0.00180 0.00169 -0.00097 -0.00119 -0.00155 0.00144 0.00110 0.00008 0.00058 0.00209 0.00235 -0.00274 0.00178 -0.00339 -0.00361 -0.00018 -0.00044 0.00323 -0.00081 0.00095 0.00013 0.00011 -0.00037 0.00189 0.00141 0.00038 -0.00554 -0.00164 0.00587 -0.00022 -0.00024 -0.00001 -0.00071 0.00086 -0.00074 -0.00031 0.00034 -0.00100 0.00075 -0.00060 -0.00076 0.00069 0.00062 0.00022 0.00028 0.00488 -0.00318 -0.00001 -0.00041 -0.00065 -0.00008 0.00094 -0.00051 -0.00001 0.00032 -0.00157 -0.00074 0.00216 -0.00020 0.00002 -0.00188 -0.00009 0.00020 -0.00026 0.00046 -0.00058 -0.00016 0.00040 -0.00068 -0.00066 0.00038 -0.00063 0.00100 0.00015 0.00003 -0.00025 -0.00074 -0.00015 -0.00131 0.00062 -0.00024 -0.00044 0.00007 -0.00030 0.00032 0.00033 -0.00019 0.00072 0.00048 0.00088 0.00053 -0.00081 -0.00075 -0.00145 0.00001 0.00126 0.00065 -0.00079 0.00068 0.00043 0.00123 0.00167 -0.00045 0.00105 0.00149 -0.00062 -0.00171 -0.00072 -0.00192 -0.00094 0.00120 0.00128 0.00246 0.00127 0.00135 0.00252 -0.00128 -0.00124 -0.00162 -0.00158 0.00025 0.00029 0.00007 -0.00189 0.00091 0.00154 -0.00041 0.00239 -0.00118 -0.00313 -0.00034 -0.00172 -0.00049 0.00196 -0.00118 0.00004 0.00250 -0.00094 -0.00075 0.00101 0.00120 0.00067 0.00029 0.00022 -0.00017 0.00306 0.00268 -0.00115 -0.00161 -0.00037 0.00034 -0.00012 0.00113 -0.00391 -0.00437 -0.00313 -0.00218 -0.00098 0.00292 0.00128 0.00248 0.00637 0.00570 0.00703 0.00235 -0.00401 -0.00383 -0.00485 0.00253 0.00267 0.00310 0.00166 0.00180 0.00223 -0.00160 -0.00089 -0.00050 -0.00220 -0.00148 -0.00110 -0.00045 0.00114 0.00028 0.00023 0.00181 0.00096 -0.00256 -0.00069 -0.00156 -0.00054 0.00133 0.00045 -0.00060 -0.00087 -0.00182 -0.00209 -0.00787 -0.00814 -0.00323 -0.00175 -0.00210 -0.00288 -0.00139 -0.00175 -0.00073 0.00420 0.00333 -0.00132 0.00360 0.00274 0.00273 0.00141 0.00188 0.00298 0.00167 0.00213 0.00221 0.00090 0.00136 0.00142 0.00096 0.00078 0.00032 0.00043 -0.00002 -0.00096 -0.00008 -0.00168 -0.00160 -0.00072 -0.00231 3.24896 1.84835 1.86093 3.35821 1.85907 1.85088 3.43035 1.82385 1.85894 3.45674 3.49897 1.82345 1.86753 3.35768 3.30566 1.84786 3.36166 3.35993 3.46591 1.85602 3.36367 1.84905 1.85094 3.50469 3.45201 1.84963 1.85135 3.32759 3.47583 1.87265 1.82347 3.25761 1.82406 1.85998 3.35025 3.40666 1.86826 1.82332 3.45338 3.27916 1.86594 1.86261 1.82335 1.86390 1.85056 1.85336 3.39443 1.87462 1.82388 1.80460 1.82864 1.83208 1.84759 2.03819 2.05524 1.91462 2.08420 1.51172 1.93406 1.68710 1.83676 1.88125 1.87422 1.82525 2.06669 1.70460 2.08964 2.78481 1.81912 1.90308 1.66336 1.89500 1.85830 1.81069 1.81630 1.78725 1.69291 1.81269 1.85545 2.11377 1.66470 2.09842 1.85340 1.83411 1.92511 1.68170 1.88665 2.14768 1.58486 1.85820 1.83224 2.12138 2.50520 1.75233 1.65365 1.88264 1.73984 1.82880 1.58168 2.10984 1.89449 2.22586 1.74164 1.86305 1.77706 1.87781 1.84195 1.90811 1.62386 2.04378 1.94327 2.04502 1.85160 2.91346 3.03232 3.06075 3.07929 3.11526 3.08343 3.00056 2.96359 3.01018 3.13435 2.96461 2.97819 3.11333 3.12926 2.97937 3.11340 3.11281 3.03692 3.15019 3.07951 3.20401 3.18456 3.03930 3.07297 3.03379 2.94151 3.18498 3.04073 3.07862 2.99215 3.22010 3.12452 3.22198 3.05333 3.31954 3.28368 3.15539 3.23791 3.03356 3.18164 1.98185 -1.98414 -0.07020 -2.40581 -0.08861 1.82533 -0.37706 1.48186 -2.25391 -0.39499 0.04483 1.96726 -2.02142 -1.85221 0.07022 2.36472 -1.91332 2.56684 2.24797 0.44494 0.16531 -1.63771 2.79058 0.42211 -1.75015 -1.27601 2.63870 0.46644 0.37032 -1.99815 2.11277 1.47940 -0.81999 -2.98950 -2.92992 1.05388 -1.11563 -0.91665 1.00841 1.06236 2.98742 -1.07602 -2.99955 3.04500 1.12147 0.98667 -0.93687 -1.50907 1.03886 3.00683 0.41331 2.96124 -1.35397 2.66025 -1.07501 0.89296 0.38343 -1.34541 2.80976 2.11488 0.38605 -1.74197 2.34596 -1.80744 0.46005 0.84327 3.12919 -1.05819 0.29202 2.16325 -2.18831 -1.62904 0.24220 2.17382 -0.34315 1.85904 -2.17871 1.61959 -2.46141 -0.21597 -2.92679 0.60326 -1.23607 -1.08077 2.44928 0.60995 -2.09543 -0.13294 1.75936 -0.37792 1.58457 -2.80632 1.57542 -0.33671 -0.24914 -2.16127 -2.39478 1.97628 -0.45609 -2.96994 1.47634 -2.39857 1.37077 -0.46613 -2.90478 -1.31020 1.03735 -1.03698 0.55760 2.90515 1.50595 -2.26585 -0.38390 -0.85036 1.66104 -2.74020 3.14029 -0.63151 1.25044 0.24547 2.17662 -1.64339 0.28776 2.50545 -1.84659 1.89219 0.12811 -2.00515 0.01358 -1.75050 2.39942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.013331 0.002326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.167376e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1285.3654298947 42 42 42 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) -0.0434121602 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.842249 0.000000 3.222155 3.410506 0.000000 2.825357 4.639042 5.059203 0.000000 3.391616 5.515135 5.899869 0.965142 0.000000 6.410402 1.777007 4.268735 6.405231 7.284014 0.000000 6.714533 2.302778 4.340567 6.884593 7.735021 0.964937 0.000000 3.431402 4.063476 5.099082 0.983636 1.554950 5.812336 6.283521 0.000000 6.243436 2.130291 3.867882 6.559694 7.485273 0.988265 1.552071 6.091826 0.000000 3.953359 0.983804 3.112777 3.683603 4.577661 2.743506 3.238197 3.178077 2.945818 0.000000 4.159056 1.584576 3.890111 3.266214 4.065123 3.292660 3.738744 2.560637 3.703511 0.977894 0.000000 2.764320 3.205343 0.979407 4.414144 5.204005 4.345428 4.384693 4.410309 4.159368 2.758290 3.351764 0.000000 2.991951 2.274817 1.548186 3.975047 4.828133 3.605406 3.763504 3.802200 3.533840 1.779771 2.405932 0.982090 0.000000 6.219706 3.359749 3.687134 7.040197 8.003219 2.734813 3.170162 6.793012 1.749214 3.842342 4.764364 4.334890 3.975052 0.000000 5.602335 3.466589 2.887156 6.778479 7.732813 3.184123 3.473610 6.628541 2.260604 3.782315 4.752200 3.651869 3.481763 0.978509 0.000000 6.025840 3.445824 3.930492 6.682223 7.645231 3.129762 3.772545 6.483498 2.233312 3.778487 4.673241 4.547716 4.117200 0.979485 1.540154 0.000000 3.722102 5.127559 5.427804 2.802785 3.384195 6.593750 7.329161 3.254544 6.431827 4.314509 4.357524 5.263505 4.819389 6.358348 6.218184 5.670582 0.000000 3.233021 5.250013 4.944716 3.146867 3.771471 6.676149 7.364874 3.726134 6.396229 4.431986 4.644356 4.883868 4.598323 6.110385 5.847937 5.446249 0.978744 0.000000 3.218406 4.860185 5.218346 1.829774 2.421832 6.472441 7.134941 2.352083 6.423698 3.962978 3.849301 4.884206 4.427129 6.556251 6.369462 5.978182 0.979666 1.543881 0.000000 4.525349 4.234266 1.815212 6.399128 7.291856 4.540296 4.689743 6.476821 3.792243 4.176912 5.109462 2.790283 3.114031 2.819280 1.854049 3.083417 6.024248 5.428968 6.099765 0.000000 4.327682 4.498130 2.299082 6.170895 7.062585 4.951767 5.266579 6.343544 4.169991 4.316744 5.235452 3.199465 3.438407 3.017871 2.184007 2.966501 5.414306 4.752379 5.616037 0.990897 0.000000 5.121022 5.122491 2.460222 7.219441 8.082958 5.291565 5.333714 7.342855 4.520606 5.097143 6.017748 3.421631 3.907323 3.439057 2.480300 3.793452 6.851712 6.189370 6.940048 0.964933 1.564170 0.000000 6.321687 4.133778 6.773207 4.257988 4.766677 5.179736 5.961901 3.591972 5.559178 3.863897 3.377633 6.434418 5.514371 6.427139 6.779902 5.914902 4.140139 4.950915 3.978192 7.523215 7.304508 8.488109 0.000000 7.045982 4.175928 7.134176 5.110971 5.643112 4.919878 5.697922 4.376025 5.378815 4.131640 3.687655 6.837094 5.878700 6.377734 6.846760 5.918915 4.997343 5.760805 4.879650 7.796868 7.643690 8.755017 0.965255 0.000000 5.769055 3.640412 6.071899 4.050168 4.706470 4.704911 5.549386 3.508016 4.934565 3.338464 3.077130 5.836201 4.939795 5.617418 5.951768 5.041049 3.509084 4.233472 3.488379 6.686974 6.412351 7.649131 0.984285 1.547756 0.000000 5.828092 4.164698 4.694916 6.170577 7.088005 4.387630 5.201536 6.107856 3.702889 4.163138 4.908435 5.206675 4.729995 2.799219 3.100213 1.826640 4.479219 4.297991 5.028243 4.008878 3.448655 4.762952 5.289668 5.454179 4.325344 0.000000 5.390434 3.672378 4.643877 5.360339 6.262961 4.189857 5.065020 5.249195 3.692858 3.556290 4.182169 4.979232 4.378207 3.232561 3.521892 2.330937 3.724093 3.707569 4.225631 4.344184 3.826427 5.199649 4.333755 4.564677 3.360105 0.988726 0.000000 6.677899 4.957312 5.652548 6.863421 7.748802 5.036162 5.882037 6.798431 4.373160 4.999284 5.680713 6.170785 5.679433 3.454415 3.879258 2.488442 4.925860 4.810376 5.580857 4.869044 4.272786 5.557189 5.578519 5.680019 4.641297 0.964876 1.564863 0.000000 4.784145 3.150276 4.778578 3.965201 4.820787 4.224351 5.096756 3.724516 4.102512 2.761276 3.024592 4.765128 3.991769 4.302065 4.513307 3.610900 2.746799 3.116502 2.997805 5.121770 4.725304 6.065046 2.775093 3.222937 1.802675 2.714904 1.734598 3.209176 0.000000 4.258698 3.781285 4.863393 3.386061 4.198920 5.049589 5.869741 3.361834 4.899367 3.173773 3.354912 4.798872 4.132533 4.958295 5.017078 4.248707 1.761754 2.191720 2.116013 5.301959 4.798830 6.219094 3.086434 3.749875 2.206755 3.159593 2.243337 3.644356 0.987337 0.000000 4.279616 2.236398 4.010620 3.641211 4.557870 3.524960 4.324609 3.302409 3.476334 1.777916 2.138927 3.916276 3.079832 3.894169 4.016745 3.389040 3.109971 3.365909 3.099902 4.572814 4.336611 5.536075 2.971601 3.371767 2.124353 2.990768 2.134244 3.682977 0.985689 1.562853 0.000000 4.792697 3.330411 5.493422 2.755515 3.220259 4.877053 5.327764 1.777240 5.399969 2.771057 1.832798 4.824375 3.989546 6.490190 6.527782 6.278088 4.394346 4.967067 3.695798 6.809505 6.828485 7.719367 2.740417 3.233635 2.937280 6.164925 5.283228 6.810738 3.710544 3.796900 3.177731 0.000000 5.483681 3.950100 6.183073 3.387603 3.645224 5.364676 5.708743 2.420618 6.001766 3.515996 2.538889 5.445281 4.645631 7.232148 7.284438 7.088964 5.277982 5.871264 4.533088 7.581012 7.670776 8.468524 3.273078 3.628918 3.676817 7.071444 6.197275 7.707094 4.632102 4.744277 4.098769 0.964871 0.000000 5.346683 3.491064 5.963778 3.188455 3.666599 4.887965 5.472342 2.290607 5.393603 3.041795 2.224687 5.411941 4.519162 6.453068 6.614992 6.135453 4.222521 4.917072 3.680746 7.086566 7.022088 8.029813 1.771823 2.293002 2.120542 5.852277 4.921432 6.387742 3.276411 3.445571 2.956605 0.986419 1.566069 0.000000 4.501958 5.187263 3.629657 6.032843 6.888280 5.804881 6.341344 6.336840 5.035369 4.858022 5.682340 4.330762 4.391294 3.804644 3.300573 3.292300 4.534709 3.802437 5.003109 2.708131 1.724292 3.184192 7.009746 7.441105 6.055577 2.799691 3.201227 3.433433 4.260229 4.133144 4.229115 7.015861 7.943337 7.039237 0.000000 4.853856 4.736016 3.885442 5.950179 6.842289 5.257969 5.897551 6.139170 4.493620 4.491847 5.311544 4.533314 4.383150 3.298131 3.030744 2.601970 4.291001 3.726506 4.824040 3.016401 2.149610 3.643770 6.334103 6.698603 5.359955 1.826941 2.291848 2.472036 3.560318 3.576437 3.636092 6.634209 7.572451 6.542442 0.979316 0.000000 3.745949 5.199093 3.600592 5.286418 6.092900 6.096224 6.649102 5.698479 5.438325 4.695341 5.416190 4.129131 4.199341 4.447496 3.927293 3.914091 3.787576 2.966343 4.228247 3.151158 2.226837 3.690443 6.703148 7.245188 5.782748 3.225875 3.353302 3.882585 4.044724 3.708093 4.026689 6.579691 7.510562 6.642370 0.980736 1.560586 0.000000 2.706237 5.632414 4.145596 4.136674 4.779244 6.923591 7.474709 4.791872 6.466470 4.869850 5.328027 4.297358 4.374849 5.845669 5.329626 5.318227 2.805218 1.839858 3.097975 4.406030 3.663793 4.973870 6.467951 7.195524 5.673841 4.474018 4.234816 5.105729 4.225018 3.531445 4.223195 6.071495 6.963960 6.217544 2.777116 3.179486 1.796684 0.000000 1.720395 5.257290 3.611992 3.539035 4.177421 6.668169 7.135124 4.213814 6.300645 4.430217 4.826536 3.592900 3.739416 5.877767 5.297629 5.475875 2.969118 2.137343 2.938460 4.253112 3.694689 4.840118 6.367699 7.107211 5.644563 4.891466 4.570707 5.632864 4.323875 3.668372 4.117956 5.559432 6.400409 5.849572 3.261526 3.677964 2.345600 0.991882 0.000000 0.978138 4.573147 3.712268 1.850920 2.452745 6.261411 6.626117 2.487091 6.213334 3.615286 3.619739 3.128875 3.065982 6.390692 5.896997 6.139639 3.218262 2.975139 2.526764 5.085798 4.883494 5.786077 5.549661 6.315105 5.088111 5.837043 5.251470 6.653113 4.350120 3.791164 3.867014 3.965167 4.648116 4.515509 4.947781 5.130280 4.178065 3.044869 2.166903 0.000000 3.170331 6.581385 4.867413 4.716836 5.225768 7.870832 8.401294 5.476251 7.393025 5.804850 6.231728 5.024268 5.209559 6.690795 6.132923 6.166880 3.395183 2.436551 3.700586 5.061932 4.297881 5.504279 7.290688 8.053519 6.522875 5.274549 5.095820 5.834209 5.123089 4.373971 5.170013 6.878462 7.745209 7.042462 3.336830 3.867260 2.396651 0.965154 1.563941 3.589205 0.000000 0.984650 4.158466 2.296139 3.247520 3.938851 5.635735 5.865431 3.609482 5.459204 3.358535 3.698717 1.781375 2.109491 5.485086 4.833038 5.410736 4.164362 3.701820 3.700304 3.769638 3.739679 4.385619 6.268972 6.891353 5.686265 5.488260 5.115153 6.398057 4.634709 4.301237 3.981792 4.657986 5.343811 5.247553 4.252297 4.574814 3.667517 3.101526 2.189437 1.556935 3.706621 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.584,-2.6888,-1.6474;.0338,2.0952,-1.1394;-1.8191,-.5949,-2.1198;2.9849,-1.4675,-.7947;3.8191,-1.913,-.9875;-1.0877,3.4701,-1.0413;-1.3986,3.7206,-1.9198;3.1459,-.5116,-.9611;-1.8386,2.9751,-.6315;.4858,1.2231,-1.0847;1.4337,1.3658,-1.2784;-.9553,-.5912,-2.5813;-.4301,.0886,-2.1053;-3.0577,2.0131,.1735;-3.2267,1.2114,-.3615;-2.6416,1.665,.9891;1.8187,-1.7555,1.7377;1.0402,-2.3115,1.531;2.3012,-1.696,.8871;-3.3289,-.4778,-1.119;-3.1442,-.9694,-.2787;-4.1751,-.8086,-1.4441;3.2351,2.1259,1.4757;3.0798,3.0762,1.5436;2.3574,1.7105,1.6365;-1.8076,.7982,2.3637;-.834,.8184,2.1927;-1.9275,1.0411,3.2897;.8047,.7947,1.6244;1.1413,-.1295,1.7106;.647,.9157,.659;3.2564,1.2549,-1.1225;3.9212,1.6623,-1.6909;3.3726,1.6454,-.2242;-2.6879,-1.6164,1.2531;-2.3684,-.8171,1.7202;-1.8937,-2.1749,1.1148;-.4248,-3.1662,.818;-.1018,-3.0592,-.1137;1.4282,-2.2512,-1.4181;-.4966,-4.1168,.9688;.0157,-1.9711,-2.0099; 0.3439400 0.2838567 0.2351454 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= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74567950953 -1070.74567951 1 1.067096682282e+03 -5.102713723006e+03 1.679534674302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.10D+01 1.16D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.64D+00 1.30D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.90D-02 1.18D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.58D-05 6.40D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.03D-08 1.52D-05. 67 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.85D-11 5.72D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.76D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.20D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 703 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.649 0.855 157.439 -1.319 -1.317 155.475 147.784 1.537 145.583 -1.245 -1.074 143.849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14513.200S Tue Nov 5 05:35:44 2024 -19.13185 -19.13000 -19.12747 -19.12696 -19.12616 -19.12499 -19.12114 -19.11946 -19.11751 -19.11349 -19.11310 -19.11250 -19.11187 -19.10845 -1.03020 -1.02391 -1.02133 -1.01762 -1.01510 -1.01489 -1.01017 -1.00782 -1.00406 -0.99943 -0.99395 -0.99170 -0.99065 -0.98612 -0.55095 -0.53959 -0.53769 -0.53748 -0.53678 -0.53517 -0.52831 -0.52713 -0.52652 -0.52589 -0.52369 -0.52102 -0.52036 -0.51944 -0.44090 -0.43656 -0.43235 -0.42221 -0.41679 -0.40665 -0.40150 -0.39967 -0.39531 -0.39287 -0.38317 -0.37815 -0.37559 -0.36207 -0.33254 -0.32852 -0.32725 -0.32680 -0.32534 -0.32499 -0.32260 -0.32145 -0.31859 -0.31747 -0.31522 -0.31451 -0.31429 -0.30999 -0.00061 0.02653 0.03351 0.04304 0.05836 0.06185 0.07244 0.07660 0.08660 0.10028 0.10355 0.10723 0.11061 0.11539 0.11629 0.12040 0.12480 0.13399 0.14141 0.14739 0.14894 0.15310 0.15919 0.16196 0.16692 0.17263 0.17755 0.17804 0.18450 0.18626 0.19220 0.19787 0.20209 0.20872 0.20945 0.21414 0.21645 0.22001 0.22229 0.23114 0.23402 0.24138 0.24450 0.24950 0.25383 0.25418 0.25752 0.25874 0.26289 0.26628 0.27052 0.27541 0.27908 0.28260 0.28558 0.28957 0.29111 0.29364 0.29592 0.29778 0.30130 0.30256 0.30437 0.30937 0.31417 0.32422 0.33193 0.33749 0.35399 0.36449 0.37506 0.39424 0.41128 0.41854 0.42808 0.44013 0.44690 0.45651 0.46681 0.47769 0.49279 0.50709 0.51312 0.51842 0.52500 0.53552 0.53968 0.55259 0.55341 0.55897 0.56122 0.57722 0.58401 0.58996 0.59703 0.60095 0.60486 0.61481 0.62433 0.62787 0.63805 0.64388 0.64744 0.66111 0.66420 0.66903 0.68139 0.68408 0.69248 0.70501 0.73299 0.73495 0.94735 0.95562 0.96337 0.97085 0.97323 0.98021 0.98374 0.98849 0.99628 1.01219 1.01689 1.02204 1.02359 1.03454 1.03636 1.04337 1.05275 1.05699 1.05882 1.06264 1.07043 1.07829 1.08449 1.08770 1.08912 1.09672 1.10646 1.10769 1.11364 1.11573 1.11726 1.12476 1.13249 1.13979 1.14620 1.15237 1.15548 1.16440 1.17970 1.18891 1.20152 1.21966 1.24801 1.25399 1.26080 1.27048 1.27462 1.28196 1.29394 1.29454 1.29944 1.30882 1.31568 1.32082 1.32383 1.33713 1.34797 1.35232 1.36057 1.36628 1.37463 1.37694 1.38353 1.39305 1.39957 1.41083 1.41321 1.42823 1.43139 1.44427 1.44863 1.46245 1.46933 1.48015 1.48665 1.49632 1.50680 1.50790 1.51719 1.54670 1.55141 1.56204 1.56922 1.57842 1.58915 1.60402 1.61058 1.61610 1.62838 1.64682 1.64826 1.65733 1.66399 1.66923 1.67881 1.69928 1.70443 1.71362 1.72236 1.73489 1.74348 1.75413 1.76734 1.78298 1.78766 1.80523 1.81247 1.82082 1.83852 1.84019 1.86177 1.89214 2.02822 2.03305 2.04005 2.04403 2.04919 2.05211 2.06115 2.21915 2.22110 2.23056 2.26289 2.28756 2.29781 2.30309 2.32065 2.32389 2.33177 2.34084 2.34764 2.36457 2.38295 2.40857 2.41876 2.43835 2.46565 2.47210 2.51403 2.54384 2.56213 2.57352 2.58225 2.59361 2.59712 2.59944 2.63674 2.67729 2.69665 2.70409 2.70833 2.72649 2.73791 2.74456 2.74959 2.75094 2.76291 2.76729 2.77578 2.80744 2.82752 2.83264 2.84231 2.84475 2.85182 2.87034 2.89183 2.92514 3.06458 3.06819 3.07576 3.07798 3.07944 3.09768 3.10117 3.10319 3.10676 3.10978 3.11569 3.11749 3.12289 3.12349 3.13042 3.13341 3.14472 3.15166 3.15816 3.16141 3.16418 3.16905 3.17419 3.17523 3.18117 3.18994 3.19371 3.22027 3.29092 3.29876 3.30245 3.31187 3.31378 3.31894 3.32694 3.33645 3.34891 3.35389 3.36177 3.36368 3.37565 3.38224 3.68498 3.69446 3.70775 3.71190 3.71882 3.72497 3.72809 3.73326 3.73517 3.74115 3.75959 3.76804 3.78273 3.79522 3.90803 3.91294 3.91881 3.92451 3.93107 3.93513 3.93860 3.94298 3.94529 3.95579 3.96127 3.97059 3.98680 4.00445 5.00697 5.01294 5.02194 5.02504 5.02657 5.03434 5.03737 5.04570 5.04867 5.05968 5.06748 5.07268 5.16169 5.24097 5.37102 5.39656 5.40413 5.41245 5.42405 5.44797 5.45093 5.46263 5.46691 5.47463 5.50146 5.51682 5.53079 5.54887 5.65728 5.66045 5.66596 5.67040 5.67426 5.67863 5.68150 5.70792 5.72365 5.73273 5.75153 5.76961 5.77629 5.78381 49.87024 49.88528 49.90589 49.91233 49.92133 49.92397 49.92584 49.93574 49.94182 49.94631 49.95510 49.95858 49.97309 49.98460 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 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 H H -0.790347 0.459596 0.396374 -0.760985 0.349400 -0.765712 0.322004 0.419367 0.424131 -0.833096 0.409694 -0.774190 0.363206 -0.729398 0.354533 0.376896 -0.785118 0.384500 0.390293 -0.762926 0.417716 0.339001 -0.713705 0.314238 0.391211 -0.773634 0.421404 0.345444 -0.849635 0.450595 0.401079 -0.747129 0.356596 0.400067 -0.781765 0.386634 0.405439 -0.768171 0.426934 0.379152 0.339311 0.410995 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.000201 0.007782 -0.019577 0.036194 -0.014610 0.002031 -0.010325 -0.006209 -0.008256 -0.006786 0.002039 0.009535 0.010307 -0.001926 -0.00000 1.93614215e+00 8.41010946e-01 -3.68937801e-01 1.59649016e+02 8.55485827e-01 1.57439009e+02 -1.31924731e+00 -1.31715530e+00 1.55475036e+02 -9.3539 -0.0005 0.0004 0.0009 2.0998 5.2308 32.9447 37.4171 43.1737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8331 37.2165 43.1598 44.7104 51.5106 53.7879 57.6907 59.6636 61.2059 63.0113 65.4364 67.5609 78.0021 93.3772 95.6923 143.7506 158.5902 162.3127 169.9292 173.1009 181.7900 183.9915 195.4643 200.7319 209.4356 213.7720 217.1063 221.6219 228.1029 234.6868 245.4136 248.0477 253.2789 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/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 14H2O CONF58 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 490 A 476 A 476 728 490 70 70 1285.3654298947 42 42 42 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) -0.0434121602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.842249 0.000000 3.222155 3.410506 0.000000 2.825357 4.639042 5.059203 0.000000 3.391616 5.515135 5.899869 0.965142 0.000000 6.410402 1.777007 4.268735 6.405231 7.284014 0.000000 6.714533 2.302778 4.340567 6.884593 7.735021 0.964937 0.000000 3.431402 4.063476 5.099082 0.983636 1.554950 5.812336 6.283521 0.000000 6.243436 2.130291 3.867882 6.559694 7.485273 0.988265 1.552071 6.091826 0.000000 3.953359 0.983804 3.112777 3.683603 4.577661 2.743506 3.238197 3.178077 2.945818 0.000000 4.159056 1.584576 3.890111 3.266214 4.065123 3.292660 3.738744 2.560637 3.703511 0.977894 0.000000 2.764320 3.205343 0.979407 4.414144 5.204005 4.345428 4.384693 4.410309 4.159368 2.758290 3.351764 0.000000 2.991951 2.274817 1.548186 3.975047 4.828133 3.605406 3.763504 3.802200 3.533840 1.779771 2.405932 0.982090 0.000000 6.219706 3.359749 3.687134 7.040197 8.003219 2.734813 3.170162 6.793012 1.749214 3.842342 4.764364 4.334890 3.975052 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.584,-2.6888,-1.6474;.0338,2.0952,-1.1394;-1.8191,-.5949,-2.1198;2.9849,-1.4675,-.7947;3.8191,-1.913,-.9875;-1.0877,3.4701,-1.0413;-1.3986,3.7206,-1.9198;3.1459,-.5116,-.9611;-1.8386,2.9751,-.6315;.4858,1.2231,-1.0847;1.4337,1.3658,-1.2784;-.9553,-.5912,-2.5813;-.4301,.0886,-2.1053;-3.0577,2.0131,.1735;-3.2267,1.2114,-.3615;-2.6416,1.665,.9891;1.8187,-1.7555,1.7377;1.0402,-2.3115,1.531;2.3012,-1.696,.8871;-3.3289,-.4778,-1.119;-3.1442,-.9694,-.2787;-4.1751,-.8086,-1.4441;3.2351,2.1259,1.4757;3.0798,3.0762,1.5436;2.3574,1.7105,1.6365;-1.8076,.7982,2.3637;-.834,.8184,2.1927;-1.9275,1.0411,3.2897;.8047,.7947,1.6244;1.1413,-.1295,1.7106;.647,.9157,.659;3.2564,1.2549,-1.1225;3.9212,1.6623,-1.6909;3.3726,1.6454,-.2242;-2.6879,-1.6164,1.2531;-2.3684,-.8171,1.7202;-1.8937,-2.1749,1.1148;-.4248,-3.1662,.818;-.1018,-3.0592,-.1137;1.4282,-2.2512,-1.4181;-.4966,-4.1168,.9688;.0157,-1.9711,-2.0099; 0.3439400 0.2838567 0.2351454 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= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74567950947 -1070.74567951 1 1.067096695903e+03 -5.102713726848e+03 1.679534664524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT183.200S Tue Nov 5 05:36:08 2024 -19.13185 -19.13000 -19.12747 -19.12696 -19.12616 -19.12499 -19.12114 -19.11946 -19.11751 -19.11349 -19.11310 -19.11250 -19.11187 -19.10845 -1.03020 -1.02391 -1.02133 -1.01762 -1.01510 -1.01489 -1.01017 -1.00782 -1.00406 -0.99943 -0.99395 -0.99170 -0.99065 -0.98612 -0.55095 -0.53959 -0.53769 -0.53748 -0.53678 -0.53517 -0.52831 -0.52713 -0.52652 -0.52589 -0.52369 -0.52102 -0.52036 -0.51944 -0.44090 -0.43656 -0.43235 -0.42221 -0.41679 -0.40665 -0.40150 -0.39967 -0.39531 -0.39287 -0.38317 -0.37815 -0.37559 -0.36207 -0.33254 -0.32852 -0.32725 -0.32680 -0.32534 -0.32499 -0.32260 -0.32145 -0.31859 -0.31747 -0.31522 -0.31451 -0.31429 -0.30999 -0.00061 0.02653 0.03351 0.04304 0.05836 0.06185 0.07244 0.07660 0.08660 0.10028 0.10355 0.10723 0.11061 0.11539 0.11629 0.12040 0.12480 0.13399 0.14141 0.14739 0.14894 0.15310 0.15919 0.16196 0.16692 0.17263 0.17755 0.17804 0.18450 0.18626 0.19220 0.19787 0.20209 0.20872 0.20945 0.21414 0.21645 0.22001 0.22229 0.23114 0.23402 0.24138 0.24450 0.24950 0.25383 0.25418 0.25752 0.25874 0.26289 0.26628 0.27052 0.27541 0.27908 0.28260 0.28558 0.28957 0.29111 0.29364 0.29592 0.29778 0.30130 0.30256 0.30437 0.30937 0.31417 0.32422 0.33193 0.33749 0.35399 0.36449 0.37506 0.39424 0.41128 0.41854 0.42808 0.44013 0.44690 0.45651 0.46681 0.47769 0.49279 0.50709 0.51312 0.51842 0.52500 0.53552 0.53968 0.55259 0.55341 0.55897 0.56122 0.57722 0.58401 0.58996 0.59703 0.60095 0.60486 0.61481 0.62433 0.62787 0.63805 0.64388 0.64744 0.66111 0.66420 0.66903 0.68139 0.68408 0.69248 0.70501 0.73299 0.73495 0.94735 0.95562 0.96337 0.97085 0.97323 0.98021 0.98374 0.98849 0.99628 1.01219 1.01689 1.02204 1.02359 1.03454 1.03636 1.04337 1.05275 1.05699 1.05882 1.06264 1.07043 1.07829 1.08449 1.08770 1.08912 1.09672 1.10646 1.10769 1.11364 1.11573 1.11726 1.12476 1.13249 1.13979 1.14620 1.15237 1.15548 1.16440 1.17970 1.18891 1.20152 1.21966 1.24801 1.25399 1.26080 1.27048 1.27462 1.28196 1.29394 1.29454 1.29944 1.30882 1.31568 1.32082 1.32383 1.33713 1.34797 1.35232 1.36057 1.36628 1.37463 1.37694 1.38353 1.39305 1.39957 1.41083 1.41321 1.42823 1.43139 1.44427 1.44863 1.46245 1.46933 1.48015 1.48665 1.49632 1.50680 1.50790 1.51719 1.54670 1.55141 1.56204 1.56922 1.57842 1.58915 1.60402 1.61058 1.61610 1.62838 1.64682 1.64826 1.65733 1.66399 1.66923 1.67881 1.69928 1.70443 1.71362 1.72236 1.73489 1.74348 1.75413 1.76734 1.78298 1.78766 1.80523 1.81247 1.82082 1.83852 1.84019 1.86177 1.89214 2.02822 2.03305 2.04005 2.04403 2.04919 2.05211 2.06115 2.21915 2.22110 2.23056 2.26289 2.28756 2.29781 2.30308 2.32065 2.32389 2.33177 2.34084 2.34764 2.36457 2.38295 2.40857 2.41876 2.43835 2.46565 2.47210 2.51403 2.54384 2.56213 2.57352 2.58225 2.59361 2.59712 2.59944 2.63674 2.67729 2.69665 2.70409 2.70833 2.72649 2.73791 2.74456 2.74959 2.75094 2.76291 2.76729 2.77578 2.80744 2.82752 2.83264 2.84231 2.84475 2.85182 2.87034 2.89183 2.92514 3.06458 3.06819 3.07576 3.07798 3.07944 3.09768 3.10117 3.10319 3.10676 3.10978 3.11569 3.11749 3.12289 3.12349 3.13042 3.13341 3.14472 3.15166 3.15816 3.16141 3.16418 3.16905 3.17419 3.17523 3.18117 3.18994 3.19371 3.22027 3.29092 3.29876 3.30245 3.31187 3.31378 3.31894 3.32694 3.33645 3.34891 3.35389 3.36177 3.36368 3.37565 3.38224 3.68498 3.69446 3.70775 3.71190 3.71882 3.72497 3.72809 3.73326 3.73517 3.74115 3.75959 3.76804 3.78273 3.79522 3.90803 3.91294 3.91881 3.92451 3.93107 3.93513 3.93860 3.94298 3.94529 3.95579 3.96127 3.97059 3.98679 4.00445 5.00697 5.01294 5.02194 5.02504 5.02657 5.03434 5.03737 5.04570 5.04867 5.05968 5.06748 5.07268 5.16169 5.24097 5.37102 5.39656 5.40413 5.41245 5.42405 5.44797 5.45093 5.46263 5.46691 5.47463 5.50146 5.51682 5.53079 5.54887 5.65728 5.66045 5.66596 5.67040 5.67426 5.67863 5.68150 5.70792 5.72365 5.73273 5.75153 5.76961 5.77629 5.78381 49.87024 49.88528 49.90589 49.91233 49.92133 49.92397 49.92584 49.93574 49.94182 49.94631 49.95510 49.95858 49.97309 49.98460 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 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 H H -0.790348 0.459596 0.396374 -0.760985 0.349400 -0.765712 0.322004 0.419367 0.424131 -0.833096 0.409694 -0.774190 0.363206 -0.729398 0.354533 0.376896 -0.785119 0.384500 0.390293 -0.762926 0.417717 0.339001 -0.713705 0.314238 0.391211 -0.773635 0.421404 0.345445 -0.849635 0.450595 0.401079 -0.747129 0.356596 0.400067 -0.781765 0.386634 0.405439 -0.768170 0.426934 0.379152 0.339311 0.410995 -0.00000 4.9212 2.1376 -0.9377 5.4467 -79.3897 -89.3883 -102.3355 12.0125 -13.1473 -7.0021 10.9814 0.9828 -11.9643 12.0125 -13.1473 -7.0021 87.3707 -32.8005 49.8975 52.2680 -8.2113 -113.5488 -25.6846 69.6327 5.7219 -5.4079 -2435.8944 -1958.3288 -1368.5008 117.9394 -127.1324 190.5645 -159.2478 -169.1762 -34.7248 -770.1629 -652.6341 -552.8445 32.5707 35.2338 -17.1228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7456795 RMSD=1.464e-09 Dipole=-1.6047857,-1.1236369,0.868426 Quadrupole=-2.6816569,0.7909926,1.8906644,12.3562145,-7.4694056,-7.8358959 PG=C01 [X(H28O14)] 0 0.4792180646 -2.0620925866 -2.4046326902 0 0.3326945972 -0.7238879935 2.2467237705 0 2.6441848069 -1.061249027 -0.238181143 0 -2.1345148314 -2.2898823725 -1.3562270201 0 -2.7434580948 -2.9108956125 -1.7745935823 0 1.1622096128 0.0737025797 3.6007943557 0 1.8238849617 -0.5118613638 3.9886146065 0 -2.2781150035 -2.3838405809 -0.3876764813 0 1.6745204238 0.7194721879 3.0556454247 0 -0.0190838214 -1.0054913237 1.3721826792 0 -0.7763906625 -1.6027247461 1.5336630786 0 2.0968919918 -1.8707117947 -0.171255951 0 1.3564663235 -1.6134327315 0.4204182482 0 2.4544845021 1.8686320671 1.9922378381 0 2.9184233372 1.3755775285 1.2857404932 0 1.7374152318 2.3367776767 1.5167986202 0 -2.2598525867 0.4292536723 -2.0242046698 0 -1.4314976123 0.5427318007 -2.5330181007 0 -2.2947365385 -0.5318290663 -1.8375280517 0 3.5002403466 0.5392301909 -0.2632946937 0 2.9874755811 1.1189744361 -0.88204065 0 4.4246062417 0.6112575443 -0.5306057836 0 -3.7074881803 0.0482629716 1.8358404378 0 -3.6805994365 0.3070611415 2.7653659405 0 -2.9741496651 0.5474234169 1.4093778914 0 0.4348368652 3.0258737695 0.4374246352 0 -0.3456472133 2.4200050954 0.4741133455 0 0.0899643488 3.921821143 0.5340042559 0 -1.5240979571 1.1481077337 0.5227187533 0 -1.7844833884 0.9414987586 -0.4069831336 0 -0.9462668523 0.3972416129 0.7945522207 0 -2.4465453256 -2.3419440467 1.3810685195 0 -2.8020307165 -3.096941716 1.8654079265 0 -2.9988171569 -1.5619555488 1.6252745146 0 1.926615547 2.1525729367 -1.7648951918 0 1.3617833865 2.5150958126 -1.0517322477 0 1.3369543022 1.5829193141 -2.3030748395 0 0.2620031985 0.4992542726 -3.2508218398 0 0.4014869098 -0.4509942031 -3.0030283375 0 -0.4077373059 -2.2026323082 -2.0169311307 0 0.3337319085 0.5381716898 -4.2125201401 0 1.0894150509 -2.0144176176 -1.633321138 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4792,-2.0621,-2.4046;.3327,-.7239,2.2467;2.6442,-1.0612,-.2382;-2.1345,-2.2899,-1.3562;-2.7435,-2.9109,-1.7746;1.1622,.0737,3.6008;1.8239,-.5119,3.9886;-2.2781,-2.3838,-.3877;1.6745,.7195,3.0556;-.0191,-1.0055,1.3722;-.7764,-1.6027,1.5337;2.0969,-1.8707,-.1713;1.3565,-1.6134,.4204;2.4545,1.8686,1.9922;2.9184,1.3756,1.2857;1.7374,2.3368,1.5168;-2.2599,.4293,-2.0242;-1.4315,.5427,-2.533;-2.2947,-.5318,-1.8375;3.5002,.5392,-.2633;2.9875,1.119,-.882;4.4246,.6113,-.5306;-3.7075,.0483,1.8358;-3.6806,.3071,2.7654;-2.9741,.5474,1.4094;.4348,3.0259,.4374;-.3456,2.42,.4741;.09,3.9218,.534;-1.5241,1.1481,.5227;-1.7845,.9415,-.407;-.9463,.3972,.7946;-2.4465,-2.3419,1.3811;-2.802,-3.0969,1.8654;-2.9988,-1.562,1.6253;1.9266,2.1526,-1.7649;1.3618,2.5151,-1.0517;1.337,1.5829,-2.3031;.262,.4993,-3.2508;.4015,-.451,-3.003;-.4077,-2.2026,-2.0169;.3337,.5382,-4.2125;1.0894,-2.0144,-1.6333; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/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 14H2O CONF58 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 490 A 476 A 476 728 490 70 70 1285.3654298947 42 42 42 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) -0.0434121602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.842249 0.000000 3.222155 3.410506 0.000000 2.825357 4.639042 5.059203 0.000000 3.391616 5.515135 5.899869 0.965142 0.000000 6.410402 1.777007 4.268735 6.405231 7.284014 0.000000 6.714533 2.302778 4.340567 6.884593 7.735021 0.964937 0.000000 3.431402 4.063476 5.099082 0.983636 1.554950 5.812336 6.283521 0.000000 6.243436 2.130291 3.867882 6.559694 7.485273 0.988265 1.552071 6.091826 0.000000 3.953359 0.983804 3.112777 3.683603 4.577661 2.743506 3.238197 3.178077 2.945818 0.000000 4.159056 1.584576 3.890111 3.266214 4.065123 3.292660 3.738744 2.560637 3.703511 0.977894 0.000000 2.764320 3.205343 0.979407 4.414144 5.204005 4.345428 4.384693 4.410309 4.159368 2.758290 3.351764 0.000000 2.991951 2.274817 1.548186 3.975047 4.828133 3.605406 3.763504 3.802200 3.533840 1.779771 2.405932 0.982090 0.000000 6.219706 3.359749 3.687134 7.040197 8.003219 2.734813 3.170162 6.793012 1.749214 3.842342 4.764364 4.334890 3.975052 0.000000 5.602335 3.466589 2.887156 6.778479 7.732813 3.184123 3.473610 6.628541 2.260604 3.782315 4.752200 3.651869 3.481763 0.978509 0.000000 6.025840 3.445824 3.930492 6.682223 7.645231 3.129762 3.772545 6.483498 2.233312 3.778487 4.673241 4.547716 4.117200 0.979485 1.540154 0.000000 3.722102 5.127559 5.427804 2.802785 3.384195 6.593750 7.329161 3.254544 6.431827 4.314509 4.357524 5.263505 4.819389 6.358348 6.218184 5.670582 0.000000 3.233021 5.250013 4.944716 3.146867 3.771471 6.676149 7.364874 3.726134 6.396229 4.431986 4.644356 4.883868 4.598323 6.110385 5.847937 5.446249 0.978744 0.000000 3.218406 4.860185 5.218346 1.829774 2.421832 6.472441 7.134941 2.352083 6.423698 3.962978 3.849301 4.884206 4.427129 6.556251 6.369462 5.978182 0.979666 1.543881 0.000000 4.525349 4.234266 1.815212 6.399128 7.291856 4.540296 4.689743 6.476821 3.792243 4.176912 5.109462 2.790283 3.114031 2.819280 1.854049 3.083417 6.024248 5.428968 6.099765 0.000000 4.327682 4.498130 2.299082 6.170895 7.062585 4.951767 5.266579 6.343544 4.169991 4.316744 5.235452 3.199465 3.438407 3.017871 2.184007 2.966501 5.414306 4.752379 5.616037 0.990897 0.000000 5.121022 5.122491 2.460222 7.219441 8.082958 5.291565 5.333714 7.342855 4.520606 5.097143 6.017748 3.421631 3.907323 3.439057 2.480300 3.793452 6.851712 6.189370 6.940048 0.964933 1.564170 0.000000 6.321687 4.133778 6.773207 4.257988 4.766677 5.179736 5.961901 3.591972 5.559178 3.863897 3.377633 6.434418 5.514371 6.427139 6.779902 5.914902 4.140139 4.950915 3.978192 7.523215 7.304508 8.488109 0.000000 7.045982 4.175928 7.134176 5.110971 5.643112 4.919878 5.697922 4.376025 5.378815 4.131640 3.687655 6.837094 5.878700 6.377734 6.846760 5.918915 4.997343 5.760805 4.879650 7.796868 7.643690 8.755017 0.965255 0.000000 5.769055 3.640412 6.071899 4.050168 4.706470 4.704911 5.549386 3.508016 4.934565 3.338464 3.077130 5.836201 4.939795 5.617418 5.951768 5.041049 3.509084 4.233472 3.488379 6.686974 6.412351 7.649131 0.984285 1.547756 0.000000 5.828092 4.164698 4.694916 6.170577 7.088005 4.387630 5.201536 6.107856 3.702889 4.163138 4.908435 5.206675 4.729995 2.799219 3.100213 1.826640 4.479219 4.297991 5.028243 4.008878 3.448655 4.762952 5.289668 5.454179 4.325344 0.000000 5.390434 3.672378 4.643877 5.360339 6.262961 4.189857 5.065020 5.249195 3.692858 3.556290 4.182169 4.979232 4.378207 3.232561 3.521892 2.330937 3.724093 3.707569 4.225631 4.344184 3.826427 5.199649 4.333755 4.564677 3.360105 0.988726 0.000000 6.677899 4.957312 5.652548 6.863421 7.748802 5.036162 5.882037 6.798431 4.373160 4.999284 5.680713 6.170785 5.679433 3.454415 3.879258 2.488442 4.925860 4.810376 5.580857 4.869044 4.272786 5.557189 5.578519 5.680019 4.641297 0.964876 1.564863 0.000000 4.784145 3.150276 4.778578 3.965201 4.820787 4.224351 5.096756 3.724516 4.102512 2.761276 3.024592 4.765128 3.991769 4.302065 4.513307 3.610900 2.746799 3.116502 2.997805 5.121770 4.725304 6.065046 2.775093 3.222937 1.802675 2.714904 1.734598 3.209176 0.000000 4.258698 3.781285 4.863393 3.386061 4.198920 5.049589 5.869741 3.361834 4.899367 3.173773 3.354912 4.798872 4.132533 4.958295 5.017078 4.248707 1.761754 2.191720 2.116013 5.301959 4.798830 6.219094 3.086434 3.749875 2.206755 3.159593 2.243337 3.644356 0.987337 0.000000 4.279616 2.236398 4.010620 3.641211 4.557870 3.524960 4.324609 3.302409 3.476334 1.777916 2.138927 3.916276 3.079832 3.894169 4.016745 3.389040 3.109971 3.365909 3.099902 4.572814 4.336611 5.536075 2.971601 3.371767 2.124353 2.990768 2.134244 3.682977 0.985689 1.562853 0.000000 4.792697 3.330411 5.493422 2.755515 3.220259 4.877053 5.327764 1.777240 5.399969 2.771057 1.832798 4.824375 3.989546 6.490190 6.527782 6.278088 4.394346 4.967067 3.695798 6.809505 6.828485 7.719367 2.740417 3.233635 2.937280 6.164925 5.283228 6.810738 3.710544 3.796900 3.177731 0.000000 5.483681 3.950100 6.183073 3.387603 3.645224 5.364676 5.708743 2.420618 6.001766 3.515996 2.538889 5.445281 4.645631 7.232148 7.284438 7.088964 5.277982 5.871264 4.533088 7.581012 7.670776 8.468524 3.273078 3.628918 3.676817 7.071444 6.197275 7.707094 4.632102 4.744277 4.098769 0.964871 0.000000 5.346683 3.491064 5.963778 3.188455 3.666599 4.887965 5.472342 2.290607 5.393603 3.041795 2.224687 5.411941 4.519162 6.453068 6.614992 6.135453 4.222521 4.917072 3.680746 7.086566 7.022088 8.029813 1.771823 2.293002 2.120542 5.852277 4.921432 6.387742 3.276411 3.445571 2.956605 0.986419 1.566069 0.000000 4.501958 5.187263 3.629657 6.032843 6.888280 5.804881 6.341344 6.336840 5.035369 4.858022 5.682340 4.330762 4.391294 3.804644 3.300573 3.292300 4.534709 3.802437 5.003109 2.708131 1.724292 3.184192 7.009746 7.441105 6.055577 2.799691 3.201227 3.433433 4.260229 4.133144 4.229115 7.015861 7.943337 7.039237 0.000000 4.853856 4.736016 3.885442 5.950179 6.842289 5.257969 5.897551 6.139170 4.493620 4.491847 5.311544 4.533314 4.383150 3.298131 3.030744 2.601970 4.291001 3.726506 4.824040 3.016401 2.149610 3.643770 6.334103 6.698603 5.359955 1.826941 2.291848 2.472036 3.560318 3.576437 3.636092 6.634209 7.572451 6.542442 0.979316 0.000000 3.745949 5.199093 3.600592 5.286418 6.092900 6.096224 6.649102 5.698479 5.438325 4.695341 5.416190 4.129131 4.199341 4.447496 3.927293 3.914091 3.787576 2.966343 4.228247 3.151158 2.226837 3.690443 6.703148 7.245188 5.782748 3.225875 3.353302 3.882585 4.044724 3.708093 4.026689 6.579691 7.510562 6.642370 0.980736 1.560586 0.000000 2.706237 5.632414 4.145596 4.136674 4.779244 6.923591 7.474709 4.791872 6.466470 4.869850 5.328027 4.297358 4.374849 5.845669 5.329626 5.318227 2.805218 1.839858 3.097975 4.406030 3.663793 4.973870 6.467951 7.195524 5.673841 4.474018 4.234816 5.105729 4.225018 3.531445 4.223195 6.071495 6.963960 6.217544 2.777116 3.179486 1.796684 0.000000 1.720395 5.257290 3.611992 3.539035 4.177421 6.668169 7.135124 4.213814 6.300645 4.430217 4.826536 3.592900 3.739416 5.877767 5.297629 5.475875 2.969118 2.137343 2.938460 4.253112 3.694689 4.840118 6.367699 7.107211 5.644563 4.891466 4.570707 5.632864 4.323875 3.668372 4.117956 5.559432 6.400409 5.849572 3.261526 3.677964 2.345600 0.991882 0.000000 0.978138 4.573147 3.712268 1.850920 2.452745 6.261411 6.626117 2.487091 6.213334 3.615286 3.619739 3.128875 3.065982 6.390692 5.896997 6.139639 3.218262 2.975139 2.526764 5.085798 4.883494 5.786077 5.549661 6.315105 5.088111 5.837043 5.251470 6.653113 4.350120 3.791164 3.867014 3.965167 4.648116 4.515509 4.947781 5.130280 4.178065 3.044869 2.166903 0.000000 3.170331 6.581385 4.867413 4.716836 5.225768 7.870832 8.401294 5.476251 7.393025 5.804850 6.231728 5.024268 5.209559 6.690795 6.132923 6.166880 3.395183 2.436551 3.700586 5.061932 4.297881 5.504279 7.290688 8.053519 6.522875 5.274549 5.095820 5.834209 5.123089 4.373971 5.170013 6.878462 7.745209 7.042462 3.336830 3.867260 2.396651 0.965154 1.563941 3.589205 0.000000 0.984650 4.158466 2.296139 3.247520 3.938851 5.635735 5.865431 3.609482 5.459204 3.358535 3.698717 1.781375 2.109491 5.485086 4.833038 5.410736 4.164362 3.701820 3.700304 3.769638 3.739679 4.385619 6.268972 6.891353 5.686265 5.488260 5.115153 6.398057 4.634709 4.301237 3.981792 4.657986 5.343811 5.247553 4.252297 4.574814 3.667517 3.101526 2.189437 1.556935 3.706621 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.584,-2.6888,-1.6474;.0338,2.0952,-1.1394;-1.8191,-.5949,-2.1198;2.9849,-1.4675,-.7947;3.8191,-1.913,-.9875;-1.0877,3.4701,-1.0413;-1.3986,3.7206,-1.9198;3.1459,-.5116,-.9611;-1.8386,2.9751,-.6315;.4858,1.2231,-1.0847;1.4337,1.3658,-1.2784;-.9553,-.5912,-2.5813;-.4301,.0886,-2.1053;-3.0577,2.0131,.1735;-3.2267,1.2114,-.3615;-2.6416,1.665,.9891;1.8187,-1.7555,1.7377;1.0402,-2.3115,1.531;2.3012,-1.696,.8871;-3.3289,-.4778,-1.119;-3.1442,-.9694,-.2787;-4.1751,-.8086,-1.4441;3.2351,2.1259,1.4757;3.0798,3.0762,1.5436;2.3574,1.7105,1.6365;-1.8076,.7982,2.3637;-.834,.8184,2.1927;-1.9275,1.0411,3.2897;.8047,.7947,1.6244;1.1413,-.1295,1.7106;.647,.9157,.659;3.2564,1.2549,-1.1225;3.9212,1.6623,-1.6909;3.3726,1.6454,-.2242;-2.6879,-1.6164,1.2531;-2.3684,-.8171,1.7202;-1.8937,-2.1749,1.1148;-.4248,-3.1662,.818;-.1018,-3.0592,-.1137;1.4282,-2.2512,-1.4181;-.4966,-4.1168,.9688;.0157,-1.9711,-2.0099; 0.3439400 0.2838567 0.2351454 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= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74567950947 -1070.74567951 1 1.067096695903e+03 -5.102713726848e+03 1.679534664524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT10516.300S Tue Nov 5 06:01:37 2024 -19.13185 -19.13000 -19.12747 -19.12696 -19.12616 -19.12499 -19.12114 -19.11946 -19.11751 -19.11349 -19.11310 -19.11250 -19.11187 -19.10845 -1.03020 -1.02391 -1.02133 -1.01762 -1.01510 -1.01489 -1.01017 -1.00782 -1.00406 -0.99943 -0.99395 -0.99170 -0.99065 -0.98612 -0.55095 -0.53959 -0.53769 -0.53748 -0.53678 -0.53517 -0.52831 -0.52713 -0.52652 -0.52589 -0.52369 -0.52102 -0.52036 -0.51944 -0.44090 -0.43656 -0.43235 -0.42221 -0.41679 -0.40665 -0.40150 -0.39967 -0.39531 -0.39287 -0.38317 -0.37815 -0.37559 -0.36207 -0.33254 -0.32852 -0.32725 -0.32680 -0.32534 -0.32499 -0.32260 -0.32145 -0.31859 -0.31747 -0.31522 -0.31451 -0.31429 -0.30999 -0.00061 0.02653 0.03351 0.04304 0.05836 0.06185 0.07244 0.07660 0.08660 0.10028 0.10355 0.10723 0.11061 0.11539 0.11629 0.12040 0.12480 0.13399 0.14141 0.14739 0.14894 0.15310 0.15919 0.16196 0.16692 0.17263 0.17755 0.17804 0.18450 0.18626 0.19220 0.19787 0.20209 0.20872 0.20945 0.21414 0.21645 0.22001 0.22229 0.23114 0.23402 0.24138 0.24450 0.24950 0.25383 0.25418 0.25752 0.25874 0.26289 0.26628 0.27052 0.27541 0.27908 0.28260 0.28558 0.28957 0.29111 0.29364 0.29592 0.29778 0.30130 0.30256 0.30437 0.30937 0.31417 0.32422 0.33193 0.33749 0.35399 0.36449 0.37506 0.39424 0.41128 0.41854 0.42808 0.44013 0.44690 0.45651 0.46681 0.47769 0.49279 0.50709 0.51312 0.51842 0.52500 0.53552 0.53968 0.55259 0.55341 0.55897 0.56122 0.57722 0.58401 0.58996 0.59703 0.60095 0.60486 0.61481 0.62433 0.62787 0.63805 0.64388 0.64744 0.66111 0.66420 0.66903 0.68139 0.68408 0.69248 0.70501 0.73299 0.73495 0.94735 0.95562 0.96337 0.97085 0.97323 0.98021 0.98374 0.98849 0.99628 1.01219 1.01689 1.02204 1.02359 1.03454 1.03636 1.04337 1.05275 1.05699 1.05882 1.06264 1.07043 1.07829 1.08449 1.08770 1.08912 1.09672 1.10646 1.10769 1.11364 1.11573 1.11726 1.12476 1.13249 1.13979 1.14620 1.15237 1.15548 1.16440 1.17970 1.18891 1.20152 1.21966 1.24801 1.25399 1.26080 1.27048 1.27462 1.28196 1.29394 1.29454 1.29944 1.30882 1.31568 1.32082 1.32383 1.33713 1.34797 1.35232 1.36057 1.36628 1.37463 1.37694 1.38353 1.39305 1.39957 1.41083 1.41321 1.42823 1.43139 1.44427 1.44863 1.46245 1.46933 1.48015 1.48665 1.49632 1.50680 1.50790 1.51719 1.54670 1.55141 1.56204 1.56922 1.57842 1.58915 1.60402 1.61058 1.61610 1.62838 1.64682 1.64826 1.65733 1.66399 1.66923 1.67881 1.69928 1.70443 1.71362 1.72236 1.73489 1.74348 1.75413 1.76734 1.78298 1.78766 1.80523 1.81247 1.82082 1.83852 1.84019 1.86177 1.89214 2.02822 2.03305 2.04005 2.04403 2.04919 2.05211 2.06115 2.21915 2.22110 2.23056 2.26289 2.28756 2.29781 2.30308 2.32065 2.32389 2.33177 2.34084 2.34764 2.36457 2.38295 2.40857 2.41876 2.43835 2.46565 2.47210 2.51403 2.54384 2.56213 2.57352 2.58225 2.59361 2.59712 2.59944 2.63674 2.67729 2.69665 2.70409 2.70833 2.72649 2.73791 2.74456 2.74959 2.75094 2.76291 2.76729 2.77578 2.80744 2.82752 2.83264 2.84231 2.84475 2.85182 2.87034 2.89183 2.92514 3.06458 3.06819 3.07576 3.07798 3.07944 3.09768 3.10117 3.10319 3.10676 3.10978 3.11569 3.11749 3.12289 3.12349 3.13042 3.13341 3.14472 3.15166 3.15816 3.16141 3.16418 3.16905 3.17419 3.17523 3.18117 3.18994 3.19371 3.22027 3.29092 3.29876 3.30245 3.31187 3.31378 3.31894 3.32694 3.33645 3.34891 3.35389 3.36177 3.36368 3.37565 3.38224 3.68498 3.69446 3.70775 3.71190 3.71882 3.72497 3.72809 3.73326 3.73517 3.74115 3.75959 3.76804 3.78273 3.79522 3.90803 3.91294 3.91881 3.92451 3.93107 3.93513 3.93860 3.94298 3.94529 3.95579 3.96127 3.97059 3.98679 4.00445 5.00697 5.01294 5.02194 5.02504 5.02657 5.03434 5.03737 5.04570 5.04867 5.05968 5.06748 5.07268 5.16169 5.24097 5.37102 5.39656 5.40413 5.41245 5.42405 5.44797 5.45093 5.46263 5.46691 5.47463 5.50146 5.51682 5.53079 5.54887 5.65728 5.66045 5.66596 5.67040 5.67426 5.67863 5.68150 5.70792 5.72365 5.73273 5.75153 5.76961 5.77629 5.78381 49.87024 49.88528 49.90589 49.91233 49.92133 49.92397 49.92584 49.93574 49.94182 49.94631 49.95510 49.95858 49.97309 49.98460 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 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 H H -0.790348 0.459596 0.396374 -0.760985 0.349400 -0.765712 0.322004 0.419367 0.424131 -0.833096 0.409694 -0.774190 0.363206 -0.729398 0.354533 0.376896 -0.785119 0.384500 0.390293 -0.762926 0.417717 0.339001 -0.713705 0.314238 0.391211 -0.773635 0.421404 0.345445 -0.849635 0.450595 0.401079 -0.747129 0.356596 0.400067 -0.781765 0.386634 0.405439 -0.768170 0.426934 0.379152 0.339311 0.410995 -0.00000 4.9212 2.1376 -0.9377 5.4467 -79.3897 -89.3883 -102.3355 12.0125 -13.1473 -7.0021 10.9814 0.9828 -11.9643 12.0125 -13.1473 -7.0021 87.3707 -32.8005 49.8975 52.2680 -8.2113 -113.5488 -25.6846 69.6327 5.7219 -5.4079 -2435.8944 -1958.3288 -1368.5008 117.9394 -127.1324 190.5645 -159.2478 -169.1762 -34.7248 -770.1629 -652.6341 -552.8445 32.5707 35.2338 -17.1228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF58water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7456795 RMSD=1.464e-09 Dipole=-1.6047857,-1.1236369,0.868426 Quadrupole=-2.6816569,0.7909926,1.8906644,12.3562145,-7.4694056,-7.8358959 PG=C01 [X(H28O14)] 0 0.4792180646 -2.0620925866 -2.4046326902 0 0.3326945972 -0.7238879935 2.2467237705 0 2.6441848069 -1.061249027 -0.238181143 0 -2.1345148314 -2.2898823725 -1.3562270201 0 -2.7434580948 -2.9108956125 -1.7745935823 0 1.1622096128 0.0737025797 3.6007943557 0 1.8238849617 -0.5118613638 3.9886146065 0 -2.2781150035 -2.3838405809 -0.3876764813 0 1.6745204238 0.7194721879 3.0556454247 0 -0.0190838214 -1.0054913237 1.3721826792 0 -0.7763906625 -1.6027247461 1.5336630786 0 2.0968919918 -1.8707117947 -0.171255951 0 1.3564663235 -1.6134327315 0.4204182482 0 2.4544845021 1.8686320671 1.9922378381 0 2.9184233372 1.3755775285 1.2857404932 0 1.7374152318 2.3367776767 1.5167986202 0 -2.2598525867 0.4292536723 -2.0242046698 0 -1.4314976123 0.5427318007 -2.5330181007 0 -2.2947365385 -0.5318290663 -1.8375280517 0 3.5002403466 0.5392301909 -0.2632946937 0 2.9874755811 1.1189744361 -0.88204065 0 4.4246062417 0.6112575443 -0.5306057836 0 -3.7074881803 0.0482629716 1.8358404378 0 -3.6805994365 0.3070611415 2.7653659405 0 -2.9741496651 0.5474234169 1.4093778914 0 0.4348368652 3.0258737695 0.4374246352 0 -0.3456472133 2.4200050954 0.4741133455 0 0.0899643488 3.921821143 0.5340042559 0 -1.5240979571 1.1481077337 0.5227187533 0 -1.7844833884 0.9414987586 -0.4069831336 0 -0.9462668523 0.3972416129 0.7945522207 0 -2.4465453256 -2.3419440467 1.3810685195 0 -2.8020307165 -3.096941716 1.8654079265 0 -2.9988171569 -1.5619555488 1.6252745146 0 1.926615547 2.1525729367 -1.7648951918 0 1.3617833865 2.5150958126 -1.0517322477 0 1.3369543022 1.5829193141 -2.3030748395 0 0.2620031985 0.4992542726 -3.2508218398 0 0.4014869098 -0.4509942031 -3.0030283375 0 -0.4077373059 -2.2026323082 -2.0169311307 0 0.3337319085 0.5381716898 -4.2125201401 0 1.0894150509 -2.0144176176 -1.633321138 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4792,-2.0621,-2.4046;.3327,-.7239,2.2467;2.6442,-1.0612,-.2382;-2.1345,-2.2899,-1.3562;-2.7435,-2.9109,-1.7746;1.1622,.0737,3.6008;1.8239,-.5119,3.9886;-2.2781,-2.3838,-.3877;1.6745,.7195,3.0556;-.0191,-1.0055,1.3722;-.7764,-1.6027,1.5337;2.0969,-1.8707,-.1713;1.3565,-1.6134,.4204;2.4545,1.8686,1.9922;2.9184,1.3756,1.2857;1.7374,2.3368,1.5168;-2.2599,.4293,-2.0242;-1.4315,.5427,-2.533;-2.2947,-.5318,-1.8375;3.5002,.5392,-.2633;2.9875,1.119,-.882;4.4246,.6113,-.5306;-3.7075,.0483,1.8358;-3.6806,.3071,2.7654;-2.9741,.5474,1.4094;.4348,3.0259,.4374;-.3456,2.42,.4741;.09,3.9218,.534;-1.5241,1.1481,.5227;-1.7845,.9415,-.407;-.9463,.3972,.7946;-2.4465,-2.3419,1.3811;-2.802,-3.0969,1.8654;-2.9988,-1.562,1.6253;1.9266,2.1526,-1.7649;1.3618,2.5151,-1.0517;1.337,1.5829,-2.3031;.262,.4993,-3.2508;.4015,-.451,-3.003;-.4077,-2.2026,-2.0169;.3337,.5382,-4.2125;1.0894,-2.0144,-1.6333; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/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 14H2O CONF58 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 882 A 798 A 798 1120 882 70 70 1285.3654298947 42 42 42 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) -0.0434121602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.842249 0.000000 3.222155 3.410506 0.000000 2.825357 4.639042 5.059203 0.000000 3.391616 5.515135 5.899869 0.965142 0.000000 6.410402 1.777007 4.268735 6.405231 7.284014 0.000000 6.714533 2.302778 4.340567 6.884593 7.735021 0.964937 0.000000 3.431402 4.063476 5.099082 0.983636 1.554950 5.812336 6.283521 0.000000 6.243436 2.130291 3.867882 6.559694 7.485273 0.988265 1.552071 6.091826 0.000000 3.953359 0.983804 3.112777 3.683603 4.577661 2.743506 3.238197 3.178077 2.945818 0.000000 4.159056 1.584576 3.890111 3.266214 4.065123 3.292660 3.738744 2.560637 3.703511 0.977894 0.000000 2.764320 3.205343 0.979407 4.414144 5.204005 4.345428 4.384693 4.410309 4.159368 2.758290 3.351764 0.000000 2.991951 2.274817 1.548186 3.975047 4.828133 3.605406 3.763504 3.802200 3.533840 1.779771 2.405932 0.982090 0.000000 6.219706 3.359749 3.687134 7.040197 8.003219 2.734813 3.170162 6.793012 1.749214 3.842342 4.764364 4.334890 3.975052 0.000000 5.602335 3.466589 2.887156 6.778479 7.732813 3.184123 3.473610 6.628541 2.260604 3.782315 4.752200 3.651869 3.481763 0.978509 0.000000 6.025840 3.445824 3.930492 6.682223 7.645231 3.129762 3.772545 6.483498 2.233312 3.778487 4.673241 4.547716 4.117200 0.979485 1.540154 0.000000 3.722102 5.127559 5.427804 2.802785 3.384195 6.593750 7.329161 3.254544 6.431827 4.314509 4.357524 5.263505 4.819389 6.358348 6.218184 5.670582 0.000000 3.233021 5.250013 4.944716 3.146867 3.771471 6.676149 7.364874 3.726134 6.396229 4.431986 4.644356 4.883868 4.598323 6.110385 5.847937 5.446249 0.978744 0.000000 3.218406 4.860185 5.218346 1.829774 2.421832 6.472441 7.134941 2.352083 6.423698 3.962978 3.849301 4.884206 4.427129 6.556251 6.369462 5.978182 0.979666 1.543881 0.000000 4.525349 4.234266 1.815212 6.399128 7.291856 4.540296 4.689743 6.476821 3.792243 4.176912 5.109462 2.790283 3.114031 2.819280 1.854049 3.083417 6.024248 5.428968 6.099765 0.000000 4.327682 4.498130 2.299082 6.170895 7.062585 4.951767 5.266579 6.343544 4.169991 4.316744 5.235452 3.199465 3.438407 3.017871 2.184007 2.966501 5.414306 4.752379 5.616037 0.990897 0.000000 5.121022 5.122491 2.460222 7.219441 8.082958 5.291565 5.333714 7.342855 4.520606 5.097143 6.017748 3.421631 3.907323 3.439057 2.480300 3.793452 6.851712 6.189370 6.940048 0.964933 1.564170 0.000000 6.321687 4.133778 6.773207 4.257988 4.766677 5.179736 5.961901 3.591972 5.559178 3.863897 3.377633 6.434418 5.514371 6.427139 6.779902 5.914902 4.140139 4.950915 3.978192 7.523215 7.304508 8.488109 0.000000 7.045982 4.175928 7.134176 5.110971 5.643112 4.919878 5.697922 4.376025 5.378815 4.131640 3.687655 6.837094 5.878700 6.377734 6.846760 5.918915 4.997343 5.760805 4.879650 7.796868 7.643690 8.755017 0.965255 0.000000 5.769055 3.640412 6.071899 4.050168 4.706470 4.704911 5.549386 3.508016 4.934565 3.338464 3.077130 5.836201 4.939795 5.617418 5.951768 5.041049 3.509084 4.233472 3.488379 6.686974 6.412351 7.649131 0.984285 1.547756 0.000000 5.828092 4.164698 4.694916 6.170577 7.088005 4.387630 5.201536 6.107856 3.702889 4.163138 4.908435 5.206675 4.729995 2.799219 3.100213 1.826640 4.479219 4.297991 5.028243 4.008878 3.448655 4.762952 5.289668 5.454179 4.325344 0.000000 5.390434 3.672378 4.643877 5.360339 6.262961 4.189857 5.065020 5.249195 3.692858 3.556290 4.182169 4.979232 4.378207 3.232561 3.521892 2.330937 3.724093 3.707569 4.225631 4.344184 3.826427 5.199649 4.333755 4.564677 3.360105 0.988726 0.000000 6.677899 4.957312 5.652548 6.863421 7.748802 5.036162 5.882037 6.798431 4.373160 4.999284 5.680713 6.170785 5.679433 3.454415 3.879258 2.488442 4.925860 4.810376 5.580857 4.869044 4.272786 5.557189 5.578519 5.680019 4.641297 0.964876 1.564863 0.000000 4.784145 3.150276 4.778578 3.965201 4.820787 4.224351 5.096756 3.724516 4.102512 2.761276 3.024592 4.765128 3.991769 4.302065 4.513307 3.610900 2.746799 3.116502 2.997805 5.121770 4.725304 6.065046 2.775093 3.222937 1.802675 2.714904 1.734598 3.209176 0.000000 4.258698 3.781285 4.863393 3.386061 4.198920 5.049589 5.869741 3.361834 4.899367 3.173773 3.354912 4.798872 4.132533 4.958295 5.017078 4.248707 1.761754 2.191720 2.116013 5.301959 4.798830 6.219094 3.086434 3.749875 2.206755 3.159593 2.243337 3.644356 0.987337 0.000000 4.279616 2.236398 4.010620 3.641211 4.557870 3.524960 4.324609 3.302409 3.476334 1.777916 2.138927 3.916276 3.079832 3.894169 4.016745 3.389040 3.109971 3.365909 3.099902 4.572814 4.336611 5.536075 2.971601 3.371767 2.124353 2.990768 2.134244 3.682977 0.985689 1.562853 0.000000 4.792697 3.330411 5.493422 2.755515 3.220259 4.877053 5.327764 1.777240 5.399969 2.771057 1.832798 4.824375 3.989546 6.490190 6.527782 6.278088 4.394346 4.967067 3.695798 6.809505 6.828485 7.719367 2.740417 3.233635 2.937280 6.164925 5.283228 6.810738 3.710544 3.796900 3.177731 0.000000 5.483681 3.950100 6.183073 3.387603 3.645224 5.364676 5.708743 2.420618 6.001766 3.515996 2.538889 5.445281 4.645631 7.232148 7.284438 7.088964 5.277982 5.871264 4.533088 7.581012 7.670776 8.468524 3.273078 3.628918 3.676817 7.071444 6.197275 7.707094 4.632102 4.744277 4.098769 0.964871 0.000000 5.346683 3.491064 5.963778 3.188455 3.666599 4.887965 5.472342 2.290607 5.393603 3.041795 2.224687 5.411941 4.519162 6.453068 6.614992 6.135453 4.222521 4.917072 3.680746 7.086566 7.022088 8.029813 1.771823 2.293002 2.120542 5.852277 4.921432 6.387742 3.276411 3.445571 2.956605 0.986419 1.566069 0.000000 4.501958 5.187263 3.629657 6.032843 6.888280 5.804881 6.341344 6.336840 5.035369 4.858022 5.682340 4.330762 4.391294 3.804644 3.300573 3.292300 4.534709 3.802437 5.003109 2.708131 1.724292 3.184192 7.009746 7.441105 6.055577 2.799691 3.201227 3.433433 4.260229 4.133144 4.229115 7.015861 7.943337 7.039237 0.000000 4.853856 4.736016 3.885442 5.950179 6.842289 5.257969 5.897551 6.139170 4.493620 4.491847 5.311544 4.533314 4.383150 3.298131 3.030744 2.601970 4.291001 3.726506 4.824040 3.016401 2.149610 3.643770 6.334103 6.698603 5.359955 1.826941 2.291848 2.472036 3.560318 3.576437 3.636092 6.634209 7.572451 6.542442 0.979316 0.000000 3.745949 5.199093 3.600592 5.286418 6.092900 6.096224 6.649102 5.698479 5.438325 4.695341 5.416190 4.129131 4.199341 4.447496 3.927293 3.914091 3.787576 2.966343 4.228247 3.151158 2.226837 3.690443 6.703148 7.245188 5.782748 3.225875 3.353302 3.882585 4.044724 3.708093 4.026689 6.579691 7.510562 6.642370 0.980736 1.560586 0.000000 2.706237 5.632414 4.145596 4.136674 4.779244 6.923591 7.474709 4.791872 6.466470 4.869850 5.328027 4.297358 4.374849 5.845669 5.329626 5.318227 2.805218 1.839858 3.097975 4.406030 3.663793 4.973870 6.467951 7.195524 5.673841 4.474018 4.234816 5.105729 4.225018 3.531445 4.223195 6.071495 6.963960 6.217544 2.777116 3.179486 1.796684 0.000000 1.720395 5.257290 3.611992 3.539035 4.177421 6.668169 7.135124 4.213814 6.300645 4.430217 4.826536 3.592900 3.739416 5.877767 5.297629 5.475875 2.969118 2.137343 2.938460 4.253112 3.694689 4.840118 6.367699 7.107211 5.644563 4.891466 4.570707 5.632864 4.323875 3.668372 4.117956 5.559432 6.400409 5.849572 3.261526 3.677964 2.345600 0.991882 0.000000 0.978138 4.573147 3.712268 1.850920 2.452745 6.261411 6.626117 2.487091 6.213334 3.615286 3.619739 3.128875 3.065982 6.390692 5.896997 6.139639 3.218262 2.975139 2.526764 5.085798 4.883494 5.786077 5.549661 6.315105 5.088111 5.837043 5.251470 6.653113 4.350120 3.791164 3.867014 3.965167 4.648116 4.515509 4.947781 5.130280 4.178065 3.044869 2.166903 0.000000 3.170331 6.581385 4.867413 4.716836 5.225768 7.870832 8.401294 5.476251 7.393025 5.804850 6.231728 5.024268 5.209559 6.690795 6.132923 6.166880 3.395183 2.436551 3.700586 5.061932 4.297881 5.504279 7.290688 8.053519 6.522875 5.274549 5.095820 5.834209 5.123089 4.373971 5.170013 6.878462 7.745209 7.042462 3.336830 3.867260 2.396651 0.965154 1.563941 3.589205 0.000000 0.984650 4.158466 2.296139 3.247520 3.938851 5.635735 5.865431 3.609482 5.459204 3.358535 3.698717 1.781375 2.109491 5.485086 4.833038 5.410736 4.164362 3.701820 3.700304 3.769638 3.739679 4.385619 6.268972 6.891353 5.686265 5.488260 5.115153 6.398057 4.634709 4.301237 3.981792 4.657986 5.343811 5.247553 4.252297 4.574814 3.667517 3.101526 2.189437 1.556935 3.706621 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.584,-2.6888,-1.6474;.0338,2.0952,-1.1394;-1.8191,-.5949,-2.1198;2.9849,-1.4675,-.7947;3.8191,-1.913,-.9875;-1.0877,3.4701,-1.0413;-1.3986,3.7206,-1.9198;3.1459,-.5116,-.9611;-1.8386,2.9751,-.6315;.4858,1.2231,-1.0847;1.4337,1.3658,-1.2784;-.9553,-.5912,-2.5813;-.4301,.0886,-2.1053;-3.0577,2.0131,.1735;-3.2267,1.2114,-.3615;-2.6416,1.665,.9891;1.8187,-1.7555,1.7377;1.0402,-2.3115,1.531;2.3012,-1.696,.8871;-3.3289,-.4778,-1.119;-3.1442,-.9694,-.2787;-4.1751,-.8086,-1.4441;3.2351,2.1259,1.4757;3.0798,3.0762,1.5436;2.3574,1.7105,1.6365;-1.8076,.7982,2.3637;-.834,.8184,2.1927;-1.9275,1.0411,3.2897;.8047,.7947,1.6244;1.1413,-.1295,1.7106;.647,.9157,.659;3.2564,1.2549,-1.1225;3.9212,1.6623,-1.6909;3.3726,1.6454,-.2242;-2.6879,-1.6164,1.2531;-2.3684,-.8171,1.7202;-1.8937,-2.1749,1.1148;-.4248,-3.1662,.818;-.1018,-3.0592,-.1137;1.4282,-2.2512,-1.4181;-.4966,-4.1168,.9688;.0157,-1.9711,-2.0099; 0.3439400 0.2838567 0.2351454 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= 798 RedAO= T EigKep= 7.76D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 875 863 863 875 875 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75664756588 -1070.78257468280 -0.025927116923 -1070.78267723302 -0.000102550222 -1070.78269582104 -0.000018588022 -1070.78270572020 -0.000009899160 -1070.78270579677 -0.000000076562 -1070.78270581796 -0.000000021197 -1070.78270581845 -0.000000000483 -1070.78270582 8 1.067002521120e+03 -5.102989688814e+03 1.679867774963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 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. 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1.91409 1.93048 1.94146 1.94756 1.97333 2.00202 2.01485 2.05446 2.07341 2.09506 2.11220 2.13774 2.15121 2.16877 2.18252 2.20144 2.20531 2.21787 2.22343 2.23877 2.24244 2.27475 2.28162 2.28782 2.29820 2.31443 2.33325 2.34424 2.37652 2.38720 2.39917 2.42888 2.71215 2.72686 2.73227 2.73855 2.75409 2.75613 2.76921 2.77747 2.78240 2.79358 2.79804 2.81541 2.82922 2.82960 2.83412 2.84942 2.86231 2.87333 2.88388 2.89409 2.92473 2.95662 2.97721 2.98700 2.99560 3.01110 3.05432 3.07306 3.12024 3.13808 3.14121 3.14940 3.15702 3.16914 3.17574 3.18460 3.19145 3.19484 3.21459 3.22756 3.23576 3.24682 3.25289 3.27341 3.27870 3.28565 3.30119 3.31064 3.31773 3.32354 3.32549 3.33683 3.34683 3.35111 3.35675 3.36347 3.36406 3.37929 3.38951 3.39695 3.39910 3.40566 3.41311 3.41609 3.42298 3.42673 3.44080 3.44303 3.44794 3.45584 3.46973 3.47384 3.48638 3.48991 3.49475 3.50116 3.50406 3.50633 3.52006 3.52551 3.53075 3.53809 3.54716 3.55259 3.55494 3.56023 3.56568 3.57260 3.58780 3.60076 3.60552 3.62206 3.62448 3.63105 3.63840 3.65292 3.68100 3.76294 3.80943 3.81861 3.82171 3.83783 3.84820 3.86920 3.88531 3.92300 3.93168 3.96667 3.97869 3.98680 3.98858 3.99634 4.01601 4.02942 4.03084 4.03847 4.04983 4.06853 4.08383 4.11782 4.13097 4.13886 4.14612 4.15285 4.15987 4.16865 4.18079 4.18652 4.19153 4.20144 4.20563 4.21799 4.22707 4.24033 4.25914 4.26130 4.26953 4.27949 4.30086 4.32095 4.33931 4.34364 4.34922 4.35566 4.36049 4.37379 4.37986 4.40130 4.40274 4.42027 4.42629 4.43587 4.44169 4.49172 4.63783 4.64360 4.64628 4.64977 4.65014 4.65733 4.66237 4.72030 4.73012 4.74139 4.77400 4.77645 4.79830 4.82071 4.83606 4.84296 4.85781 4.86673 4.87271 4.87902 4.89273 4.89589 4.90958 4.91547 4.91865 4.92509 4.95674 4.96700 5.02623 5.02919 5.04183 5.04897 5.06148 5.06565 5.07232 5.07726 5.13814 5.15612 5.16579 5.16995 5.17206 5.17980 5.18708 5.20599 5.21660 5.22067 5.23055 5.23994 5.24915 5.25683 5.25842 5.27284 5.27538 5.28789 5.29194 5.29778 5.30737 5.30970 5.31267 5.31699 5.32609 5.32955 5.34369 5.34912 5.35481 5.36174 5.36829 5.37478 5.37748 5.38988 5.39359 5.39661 5.40308 5.40777 5.41174 5.42036 5.42300 5.42895 5.44182 5.44806 5.45008 5.45372 5.45850 5.46123 5.46896 5.47179 5.47621 5.47989 5.49157 5.49894 5.50219 5.54361 5.55667 5.56090 5.56640 5.57138 5.57823 5.58081 5.58113 5.58633 5.58956 5.59188 5.59398 5.60040 5.60170 5.60433 5.61198 5.61822 5.62240 5.63156 5.63957 5.64619 5.65378 5.67289 5.68033 5.69091 5.70259 5.71193 5.71981 5.73336 5.73918 5.74273 5.75649 5.75914 5.78119 5.78310 5.80465 5.82219 5.84267 5.85085 5.88272 5.90704 5.91639 5.92257 5.93042 5.96435 5.98488 5.99964 6.02263 6.04491 6.92426 6.94214 6.94732 6.95364 6.96429 6.96685 6.98374 6.99276 6.99566 6.99904 7.00847 7.01101 7.01400 7.02154 7.02828 7.03412 7.04147 7.04524 7.06857 7.07487 7.08714 7.09807 7.10048 7.11290 7.13191 7.15687 7.17351 7.20294 14.36434 14.36995 14.37669 14.38231 14.38320 14.38586 14.39230 14.39434 14.39508 14.39748 14.40132 14.40367 14.40839 14.40975 14.41083 14.41514 14.41676 14.42174 14.42656 14.42800 14.43239 14.43704 14.44596 14.44868 14.45324 14.45569 14.45877 14.46317 14.46524 14.47017 14.47854 14.48169 14.48428 14.48950 14.49515 14.50097 14.50922 14.51198 14.52572 14.53158 14.54670 14.55081 14.66878 14.67082 14.67603 14.68073 14.68143 14.68312 14.68745 14.69347 14.69534 14.70081 14.70698 14.71237 14.75233 14.78338 15.05133 15.05443 15.05732 15.05963 15.06262 15.06500 15.06790 15.06896 15.07265 15.07320 15.07760 15.08551 15.08760 15.09045 50.01545 50.02113 50.02437 50.02612 50.03188 50.03769 50.04970 50.05847 50.06131 50.07431 50.09769 50.11334 50.11919 50.14021 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 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 H H -0.894921 0.491115 0.437213 -0.751208 0.307567 -0.840748 0.297666 0.458068 0.516584 -0.892183 0.412751 -0.922307 0.464118 -0.831298 0.402735 0.422471 -0.877162 0.423815 0.435517 -0.794971 0.504509 0.304436 -0.781963 0.288198 0.480757 -0.786376 0.488930 0.311681 -0.998642 0.496657 0.518982 -0.735249 0.308412 0.450323 -0.909489 0.440432 0.462835 -0.807050 0.513091 0.415718 0.297734 0.471255 -0.00000 4.8595 2.0774 -0.8586 5.3542 -78.3209 -88.4862 -101.0313 11.8303 -12.7128 -6.7014 10.9586 0.7932 -11.7518 11.8303 -12.7128 -6.7014 85.9821 -32.2492 48.6014 50.6556 -7.6249 -110.1095 -24.9965 67.1035 5.5102 -5.4858 -2412.3104 -1940.1730 -1353.9810 117.6147 -121.0254 186.6678 -154.6428 -163.3231 -32.9315 -764.0901 -644.4991 -548.4508 32.4816 32.5891 -16.4836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7827058 RMSD=6.056e-09 Dipole=-1.5958897,-1.0882036,0.8404136 Quadrupole=-2.3995258,0.7077087,1.691817,12.0900835,-7.3825282,-7.6040027 PG=C01 [X(H28O14)] 0 0.4792180646 -2.0620925866 -2.4046326902 0 0.3326945972 -0.7238879935 2.2467237705 0 2.6441848069 -1.061249027 -0.238181143 0 -2.1345148314 -2.2898823725 -1.3562270201 0 -2.7434580948 -2.9108956125 -1.7745935823 0 1.1622096128 0.0737025797 3.6007943557 0 1.8238849617 -0.5118613638 3.9886146065 0 -2.2781150035 -2.3838405809 -0.3876764813 0 1.6745204238 0.7194721879 3.0556454247 0 -0.0190838214 -1.0054913237 1.3721826792 0 -0.7763906625 -1.6027247461 1.5336630786 0 2.0968919918 -1.8707117947 -0.171255951 0 1.3564663235 -1.6134327315 0.4204182482 0 2.4544845021 1.8686320671 1.9922378381 0 2.9184233372 1.3755775285 1.2857404932 0 1.7374152318 2.3367776767 1.5167986202 0 -2.2598525867 0.4292536723 -2.0242046698 0 -1.4314976123 0.5427318007 -2.5330181007 0 -2.2947365385 -0.5318290663 -1.8375280517 0 3.5002403466 0.5392301909 -0.2632946937 0 2.9874755811 1.1189744361 -0.88204065 0 4.4246062417 0.6112575443 -0.5306057836 0 -3.7074881803 0.0482629716 1.8358404378 0 -3.6805994365 0.3070611415 2.7653659405 0 -2.9741496651 0.5474234169 1.4093778914 0 0.4348368652 3.0258737695 0.4374246352 0 -0.3456472133 2.4200050954 0.4741133455 0 0.0899643488 3.921821143 0.5340042559 0 -1.5240979571 1.1481077337 0.5227187533 0 -1.7844833884 0.9414987586 -0.4069831336 0 -0.9462668523 0.3972416129 0.7945522207 0 -2.4465453256 -2.3419440467 1.3810685195 0 -2.8020307165 -3.096941716 1.8654079265 0 -2.9988171569 -1.5619555488 1.6252745146 0 1.926615547 2.1525729367 -1.7648951918 0 1.3617833865 2.5150958126 -1.0517322477 0 1.3369543022 1.5829193141 -2.3030748395 0 0.2620031985 0.4992542726 -3.2508218398 0 0.4014869098 -0.4509942031 -3.0030283375 0 -0.4077373059 -2.2026323082 -2.0169311307 0 0.3337319085 0.5381716898 -4.2125201401 0 1.0894150509 -2.0144176176 -1.633321138