Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF138 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2216,.5411,1.9108;-.9649,1.1794,1.6522;-1.8551,-5.4058,1.0602;1.5319,-1.8843,1.3474;1.8157,-.9502,1.5953;-3.3083,.7481,-.682;-3.0861,.576,.2584;1.9997,-2.4758,1.9433;-4.2667,.7316,-.7426;-.2305,1.7747,1.4106;-.6109,2.6831,1.4382;-1.7547,-4.7839,1.7839;-2.2409,-5.1505,2.525;-2.38,.0511,1.7849;-2.8515,.0728,2.621;4.0949,.3518,-1.2324;.4254,-.724,-2.2782;-.4801,-1.1265,-2.0361;.4537,.1935,-1.8913;2.2034,-2.0049,-1.2925;3.0788,-1.539,-1.4021;2.0321,-2.0795,-.3277;4.3672,-.5572,-1.4517;4.8938,-.5169,-2.252;1.2671,-1.3426,-1.8396;-1.1862,-2.203,1.1905;-1.4352,-3.112,1.4596;-.212,-2.1268,1.2976;-1.5574,4.059,1.0342;-1.2929,4.9706,1.1678;-1.7661,3.9547,.0931;.5044,1.6608,-1.1458;.2301,1.6196,-.1921;-.1613,2.2455,-1.5494;3.2028,1.8066,-.6002;3.6102,2.6753,-.5943;2.2943,1.9144,-.9429;-1.9401,2.9877,-1.5821;-2.4933,2.2206,-1.3289;-2.3332,3.3658,-2.3718;-1.8022,-1.6412,-1.471;-2.4363,-.9142,-1.384;2.7647,.9471,1.2204;-1.6313,-1.9533,-.5613;1.4196,1.0899,1.9568;-1.9856,-.8553,1.6792; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521536/Gau-385226.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521536/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF138/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 14H2OH3O CONF138 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 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 15.9949146 1.0078250 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 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 37 38 36 37 39 40 42 44 1.5775 0.9677 0.9728 0.9758 1.8147 0.9595 1.0072 0.9612 1.759 1.7614 0.9815 0.9605 1.803 1.7619 0.9852 1.6747 1.8681 1.7183 0.9592 1.7328 0.9601 0.9942 0.9739 1.8198 1.0201 0.996 1.1329 1.5271 1.6466 0.9977 0.9828 1.2707 1.6206 0.9588 0.9802 0.983 1.8246 1.6413 0.9585 0.9696 1.9421 0.9932 0.9737 1.8191 1.9277 0.9595 0.977 0.979 0.9598 0.9686 0.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 43 5 5 5 8 8 22 7 7 9 2 2 2 11 11 33 10 3 3 13 2 2 2 7 7 15 23 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 29 19 19 19 33 33 34 32 16 16 36 32 31 31 31 34 34 39 18 18 42 1 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 14 14 14 16 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 34 35 35 35 37 38 38 38 38 38 38 41 41 41 45 43 45 45 8 22 28 22 28 28 9 39 39 11 33 45 33 45 45 29 13 27 27 7 15 46 15 46 46 35 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 38 33 34 37 34 37 37 38 36 37 37 35 34 39 40 39 40 40 42 44 44 10 113.4763 109.3104 105.0554 106.3188 104.9022 114.4315 112.5658 114.4973 103.8471 106.4561 112.623 116.2634 105.3627 112.7953 111.6423 102.6159 132.1282 90.1697 160.811 106.3774 120.2332 127.3613 93.6654 115.6322 104.4594 123.432 109.7872 107.9384 164.0245 107.2503 110.6151 109.3562 107.2309 110.8503 109.497 109.6501 107.5954 119.1856 107.0765 109.1813 123.7755 109.6197 112.7449 93.1391 125.2255 105.112 107.2766 155.5139 112.9117 109.0511 101.8285 103.5421 99.8163 129.4351 150.3589 121.1762 114.9696 107.282 159.8329 95.4172 102.5741 123.3828 102.4363 122.9302 106.859 110.3075 107.5069 105.7028 157.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 10 1 6 17 17 20 4 17 12 4 10 6 26 14 10 1 6 17 17 20 4 17 12 4 10 6 26 14 2 5 7 18 19 21 22 25 27 28 33 39 44 46 2 5 7 18 19 21 22 25 27 28 33 39 44 46 14 4 14 41 32 23 20 20 26 26 32 38 41 26 14 4 14 41 32 23 20 20 26 26 32 38 41 26 4 2 16 2 4 1 6 1 8 2 3 1 7 1 4 2 16 2 4 1 6 1 8 2 3 1 7 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 -2 179.6937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.183 168.8282 171.8828 176.0521 171.0855 169.1923 177.1678 176.9939 177.1031 187.4906 171.2165 172.7075 173.9768 190.1502 177.2245 187.3357 182.1473 181.0027 185.2101 173.5052 179.4201 173.5274 174.9774 178.2135 181.2219 171.3204 191.8913 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 43 43 43 45 45 45 5 43 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 7 7 7 9 9 9 11 11 11 33 33 33 45 45 45 2 33 45 2 2 2 11 11 11 45 45 45 2 11 33 10 10 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 35 35 23 23 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 25 25 27 27 28 28 46 46 11 30 29 29 29 19 33 37 19 33 34 32 32 32 16 36 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 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 26 26 29 29 31 31 31 32 32 32 32 32 32 34 34 34 35 35 4 4 4 4 4 4 45 45 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 11 11 11 32 32 32 32 32 32 32 32 32 45 45 45 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 35 35 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 41 41 41 41 41 41 31 31 38 38 38 34 34 34 37 37 37 38 38 38 37 37 8 22 28 8 22 28 10 10 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 31 34 40 31 34 40 7 15 46 7 15 46 7 15 46 29 29 29 19 34 37 19 34 37 19 34 37 1 1 1 30 31 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 24 36 37 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 16 24 18 42 18 42 18 42 38 38 34 39 40 38 38 38 35 35 35 31 39 40 32 32 110.4614 -9.2482 -121.2439 -133.459 106.8314 -5.1643 -48.4447 73.6537 39.7587 -77.0365 -75.8081 167.3967 158.3734 41.5782 -147.5786 94.2676 -5.9955 -23.4214 -141.5752 118.1617 99.8587 -18.295 -118.5582 -146.7274 -21.2373 107.542 -12.6999 112.7901 -118.4305 -28.3245 68.5853 -160.6975 94.7663 -168.3238 -37.6066 64.9734 -64.3632 175.5369 -43.6499 -172.9865 66.9136 -141.6406 89.0228 -31.0771 -68.1295 50.1147 152.0336 -36.1211 82.1031 -144.7016 -148.2959 -30.0717 103.1236 78.4729 -163.303 -30.1077 81.7925 -140.2042 -32.9159 -148.7297 -24.1707 -97.6895 18.6588 126.6209 112.3873 -131.2643 -23.3022 153.655 18.7018 -92.1356 -110.1404 114.9064 4.069 28.9261 -106.0272 143.1355 22.5802 153.6096 167.5629 -60.7723 -171.0028 -53.6419 -53.9593 63.4015 48.4544 -65.8816 154.0406 -70.1634 175.5006 35.4228 31.1244 -81.874 147.6008 34.6024 -73.4159 163.4024 42.6456 -80.536 -127.4187 118.0339 -9.1621 -123.7095 105.0389 -9.5085 16.4236 151.6321 -51.0106 53.0406 173.2283 92.8583 -27.5942 -142.754 -72.1762 43.9217 160.6644 65.7954 -38.3773 -158.157 78.1592 -143.8598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1454.5702404404 46 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= 516 RedAO= T EigKep= 1.50D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 31 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00110 0.00204 0.00232 0.00274 0.00309 0.00375 0.00386 0.00404 0.00473 0.00498 0.00594 0.00620 0.00684 0.00756 0.00836 0.00910 0.00994 0.01052 0.01172 0.01281 0.01368 0.01477 0.01549 0.01703 0.01890 0.01942 0.02061 0.02180 0.02476 0.02586 0.02636 0.02751 0.02833 0.02950 0.03060 0.03321 0.03398 0.03593 0.03707 0.03788 0.03888 0.04065 0.04154 0.04403 0.04436 0.04503 0.04631 0.04843 0.05044 0.05162 0.05246 0.05335 0.05486 0.05529 0.05656 0.05681 0.05855 0.05910 0.06047 0.06081 0.06163 0.06281 0.06435 0.06500 0.06541 0.06692 0.06782 0.06931 0.07096 0.07319 0.07410 0.07640 0.07733 0.07985 0.08075 0.08305 0.08576 0.08910 0.09007 0.09221 0.09397 0.09822 0.10447 0.10849 0.11398 0.11748 0.12065 0.12332 0.12691 0.13100 0.13928 0.14243 0.14929 0.15563 0.15900 0.16121 0.16389 0.16981 0.19017 0.20526 0.25997 0.40189 0.42151 0.44026 0.44156 0.46368 0.46812 0.47136 0.48352 0.48704 0.49297 0.49581 0.49999 0.50297 0.51115 0.51140 0.51311 0.51521 0.52121 0.52380 0.53563 0.54067 0.55223 0.55310 0.55457 0.55486 0.55607 0.55625 0.55686 0.55841 0.56896 -1.01350167e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.06694 1.83646 1.84262 1.84624 3.45566 1.82017 1.89473 1.82141 3.40461 3.37816 1.85883 1.82190 3.45380 3.38934 1.85521 3.23501 3.50654 3.32712 1.81945 3.34094 1.82063 1.87635 1.84288 3.49273 1.93130 1.88882 2.07082 2.89995 3.11817 1.86857 1.85381 2.54215 3.19209 1.81688 1.85159 1.85937 3.43005 3.20253 1.81651 1.83837 3.63197 1.87456 1.84548 3.48737 3.61507 1.82025 1.85098 1.85503 1.82060 1.83887 1.85163 2.07542 1.97112 1.83834 1.85908 1.76100 1.96544 2.01221 2.03539 1.81417 1.85736 2.00219 2.03009 1.85077 2.01540 1.97590 1.77001 2.29864 1.50765 2.74357 1.85898 2.16092 2.26237 1.61532 2.02220 1.83832 2.13984 1.94482 1.87516 2.80233 1.85649 1.92308 1.90897 1.86656 1.93249 1.94103 1.99529 1.88920 2.23895 1.87352 1.95048 2.10235 1.94256 2.00667 1.57025 2.39911 1.91903 1.89130 2.65536 1.95395 1.90971 1.77484 1.80177 1.74479 2.26923 2.64301 2.10199 2.03176 1.86831 2.72972 1.62962 1.83206 2.13179 1.83632 2.13224 1.86430 1.98340 1.91090 1.85396 2.76162 3.08493 3.07906 2.90721 3.00651 3.09301 2.94353 2.93347 3.10194 3.17619 3.05924 3.26303 2.96455 3.05091 3.03793 3.31571 3.05628 3.29019 3.16828 3.21449 3.26161 3.00550 3.13170 3.07573 3.03428 3.10058 3.15945 2.97314 3.35908 1.88729 -0.22652 -2.12184 -2.26073 1.90865 0.01332 -0.93237 1.35971 0.74841 -1.29076 -1.24144 3.00258 2.75815 0.71899 -2.62730 1.51484 -0.18657 -0.45375 -2.59480 1.98698 1.78984 -0.35121 -2.05262 -2.56751 -0.39529 1.86011 -0.17391 1.99831 -2.02948 -0.48722 1.18076 -2.80854 1.69914 -2.91606 -0.62219 1.12409 -1.11349 3.08064 -0.78515 -3.02273 1.17141 -2.43312 1.61249 -0.47656 -1.37998 0.73137 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0.00004 0.00006 -0.00032 0.00056 -0.00003 0.00188 0.00049 0.00097 0.00004 0.00286 0.00002 -0.00005 0.00012 -0.00173 -0.00052 0.00003 0.00204 0.00224 0.00025 0.00012 0.00016 -0.00384 -0.00098 0.00001 -0.00022 0.00004 0.00250 0.00020 0.00000 0.00001 -0.00020 -0.00010 0.00002 -0.00160 0.00058 0.00003 0.00012 0.00005 0.00002 0.00005 -0.00014 -0.00220 -0.00017 -0.00025 -0.00046 0.00165 -0.00138 -0.00150 -0.00069 0.00261 -0.00021 0.00048 -0.00019 -0.00040 0.00001 -0.00122 0.00091 0.00154 -0.00056 -0.00054 -0.00022 -0.00058 0.00048 0.00005 -0.00003 0.00055 0.00026 -0.00097 0.00017 -0.00091 -0.00028 0.00027 -0.00031 0.00001 0.00022 -0.00014 0.00057 0.00028 0.00090 0.00065 -0.00207 -0.00129 0.00033 0.00128 0.00093 -0.00113 -0.00110 -0.00009 -0.00032 0.00067 -0.00144 0.00067 -0.00010 0.00018 0.00030 -0.00101 -0.00062 -0.00200 0.00015 0.00037 0.00202 -0.00139 -0.00020 0.00030 -0.00083 0.00008 -0.00009 0.00015 -0.00037 0.00098 0.00020 0.00135 -0.00069 -0.00044 0.00044 -0.00041 -0.00117 0.00019 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1.86854 1.85377 2.54233 3.19222 1.81687 1.85159 1.85941 3.43001 3.20225 1.81650 1.83836 3.63201 1.87455 1.84547 3.48715 3.61522 1.82025 1.85100 1.85502 1.82060 1.83889 1.85165 2.07567 1.97096 1.83828 1.85901 1.76084 1.96557 2.01254 2.03544 1.81387 1.85731 2.00228 2.03033 1.85077 2.01556 1.97592 1.77000 2.29857 1.50760 2.74365 1.85894 2.16107 2.26230 1.61550 2.02206 1.83827 2.13973 1.94488 1.87521 2.80251 1.85647 1.92291 1.90891 1.86656 1.93245 1.94136 1.99528 1.88921 2.23901 1.87353 1.95078 2.10230 1.94254 2.00653 1.57019 2.39940 1.91911 1.89133 2.65536 1.95383 1.90976 1.77478 1.80173 1.74500 2.26918 2.64310 2.10187 2.03202 1.86831 2.72960 1.62951 1.83206 2.13175 1.83630 2.13235 1.86433 1.98332 1.91106 1.85398 2.76141 3.08503 3.07937 2.90675 3.00598 3.09326 2.94377 2.93304 3.10202 3.17596 3.05919 3.26301 2.96449 3.05100 3.03805 3.31599 3.05635 3.29043 3.16842 3.21437 3.26175 3.00519 3.13202 3.07590 3.03457 3.10059 3.15934 2.97319 3.35895 1.88789 -0.22613 -2.12113 -2.26008 1.90909 0.01408 -0.93218 1.36007 0.74847 -1.29067 -1.24128 3.00277 2.75818 0.71904 -2.62751 1.51418 -0.18716 -0.45401 -2.59551 1.98635 1.78986 -0.35164 -2.05297 -2.56818 -0.39599 1.85946 -0.17396 1.99823 -2.02950 -0.48677 1.18109 -2.80811 1.69987 -2.91545 -0.62147 1.12388 -1.11361 3.08052 -0.78533 -3.02282 1.17131 -2.43330 1.61240 -0.47666 -1.38101 0.73051 2.39501 -0.68946 1.36920 -2.57775 -2.66572 -0.60706 1.72919 1.31634 -2.90819 -0.57194 1.41216 -2.39793 -0.61639 -2.88252 -0.21026 -1.68972 0.43062 2.21418 1.41162 -2.75122 -0.96766 2.73778 0.38549 -1.56021 -1.87826 2.05264 0.10694 0.54499 -1.80730 2.53019 0.45178 3.06753 2.84162 -1.13448 -2.91871 -0.85611 -0.89667 1.16593 0.83377 -1.13621 2.68162 -1.21740 3.09580 0.63045 0.55515 -1.47890 2.57985 0.54580 -1.37958 2.43967 0.66364 -1.80029 -2.24116 1.95449 -0.12808 -2.21561 1.89328 -0.19425 0.23920 3.05284 -0.93091 0.93181 3.05144 1.61879 -0.46408 -2.47923 -1.21025 0.79832 2.83721 1.21490 -0.64399 -2.76787 1.34501 -2.52846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001587 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.060113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 37 38 36 37 39 40 42 44 1.623 0.9718 0.9751 0.977 1.8287 0.9632 1.0026 0.9638 1.8016 1.7876 0.9837 0.9641 1.8277 1.7936 0.9817 1.7119 1.8556 1.7606 0.9628 1.7679 0.9634 0.9929 0.9752 1.8483 1.022 0.9995 1.0958 1.5346 1.6501 0.9888 0.981 1.3452 1.6892 0.9614 0.9798 0.9839 1.8151 1.6947 0.9613 0.9728 1.922 0.992 0.9766 1.8454 1.913 0.9632 0.9795 0.9816 0.9634 0.9731 0.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 43 5 5 5 8 8 22 7 7 9 2 2 2 11 11 33 10 3 3 13 2 2 2 7 7 15 23 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 29 19 19 19 33 33 34 32 16 16 36 32 31 31 31 34 34 39 18 18 42 1 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 14 14 14 16 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 34 35 35 35 37 38 38 38 38 38 38 41 41 41 45 43 45 45 8 22 28 22 28 28 9 39 39 11 33 45 33 45 45 29 13 27 27 7 15 46 15 46 46 35 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 38 33 34 37 34 37 37 38 36 37 37 35 34 39 40 39 40 40 42 44 44 10 118.9131 112.9367 105.3291 106.5177 100.8976 112.6113 115.2913 116.619 103.9442 106.4191 114.717 116.3155 106.0415 115.4741 113.2107 101.4141 131.7021 86.3821 157.195 106.5116 123.8114 129.6241 92.5508 115.8635 105.3279 122.6037 111.4298 107.4386 160.5614 106.3691 110.1845 109.3758 106.9458 110.7233 111.2128 114.3215 108.243 128.2827 107.3448 111.7544 120.4558 111.3004 114.9738 89.9687 137.4587 109.9525 108.3633 152.1409 111.9529 109.4185 101.6907 103.2337 99.969 130.0175 151.4335 120.4349 116.4114 107.0461 156.4016 93.3702 104.9692 122.1423 105.2131 122.1683 106.8166 113.6404 109.4864 106.224 158.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 10 1 6 17 17 20 4 17 12 4 10 6 26 14 10 1 6 17 17 20 4 17 12 4 10 6 26 2 5 7 18 19 21 22 25 27 28 33 39 44 46 2 5 7 18 19 21 22 25 27 28 33 39 44 14 4 14 41 32 23 20 20 26 26 32 38 41 26 14 4 14 41 32 23 20 20 26 26 32 38 41 4 2 16 2 4 1 6 1 8 2 3 1 7 1 4 2 16 2 4 1 6 1 8 2 3 1 7 -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 -2 176.7534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4173 166.5706 172.2601 177.2165 168.6519 168.0753 177.7279 181.9824 175.2816 186.9577 169.8563 174.8045 174.0606 189.9761 175.1121 188.514 181.529 184.1769 186.8762 172.2027 179.4332 176.2263 173.8512 177.6501 181.0229 170.3482 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 43 43 43 45 45 45 5 43 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 7 7 7 9 9 9 11 11 11 33 33 33 45 45 45 2 33 45 2 2 2 11 11 11 45 45 45 2 11 33 10 10 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 35 35 23 23 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 25 25 27 27 28 28 46 46 11 30 29 29 29 19 33 37 19 33 34 32 32 32 16 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 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 26 26 29 29 31 31 31 32 32 32 32 32 32 34 34 34 35 4 4 4 4 4 4 45 45 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 11 11 11 32 32 32 32 32 32 32 32 32 45 45 45 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 35 35 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 41 41 41 41 41 41 31 31 38 38 38 34 34 34 37 37 37 38 38 38 37 8 22 28 8 22 28 10 10 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 31 34 40 31 34 40 7 15 46 7 15 46 7 15 46 29 29 29 19 34 37 19 34 37 19 34 37 1 1 1 30 31 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 24 36 37 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 16 24 18 42 18 42 18 42 38 38 34 39 40 38 38 38 35 35 35 31 39 40 32 108.1338 -12.9787 -121.5727 -129.5301 109.3574 0.7635 -53.4211 77.9058 42.8809 -73.9549 -71.129 172.0352 158.0306 41.1948 -150.5331 86.7941 -10.6895 -25.9981 -148.6709 113.8456 102.5501 -20.1227 -117.6063 -147.1074 -22.6485 106.5764 -9.9645 114.4945 -116.2807 -27.9157 67.6528 -160.9177 97.3533 -167.0781 -35.6487 64.4055 -63.7984 176.5078 -44.9856 -173.1895 67.1167 -139.4072 92.3888 -27.3049 -79.0669 41.9044 137.279 -39.506 78.4479 -147.6963 -152.7336 -34.7798 99.0761 75.4166 -166.6295 -32.7737 80.9336 -137.3637 -35.2853 -165.155 -12.1161 -96.8035 24.6738 126.8506 80.834 -157.6887 -55.512 156.8793 22.0879 -89.3952 -107.6139 117.5947 6.1116 31.2324 -103.559 144.9579 25.947 175.8113 162.7645 -65.0599 -167.2155 -49.0481 -51.3571 66.8103 47.7522 -65.1229 153.6147 -69.78 177.3449 36.0826 31.8092 -84.7359 147.8335 31.2885 -79.0321 139.7964 38.0115 -103.1601 -128.4202 111.9738 -7.3597 -126.9657 108.4652 -11.1408 13.7409 174.897 -53.3566 53.3723 174.8172 92.7484 -26.5993 -142.0455 -69.3544 45.7321 162.5449 69.6127 -36.8958 -158.5794 77.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0474740089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2216,.5411,1.9108;-.9649,1.1794,1.6522;-1.8551,-5.4058,1.0602;1.5319,-1.8843,1.3474;1.8157,-.9502,1.5953;-3.3083,.7481,-.682;-3.0861,.576,.2584;1.9997,-2.4758,1.9433;-4.2667,.7316,-.7426;-.2305,1.7747,1.4106;-.6109,2.6831,1.4382;-1.7547,-4.7839,1.7839;-2.2409,-5.1505,2.525;-2.38,.0511,1.7849;-2.8515,.0728,2.621;4.0949,.3518,-1.2324;.4254,-.724,-2.2782;-.4801,-1.1265,-2.0361;.4537,.1935,-1.8913;2.2034,-2.0049,-1.2925;3.0788,-1.539,-1.4021;2.0321,-2.0795,-.3277;4.3672,-.5572,-1.4517;4.8938,-.5169,-2.252;1.2671,-1.3426,-1.8396;-1.1862,-2.203,1.1905;-1.4352,-3.112,1.4596;-.212,-2.1268,1.2976;-1.5574,4.059,1.0342;-1.2929,4.9706,1.1678;-1.7661,3.9547,.0931;.5044,1.6608,-1.1457;.2301,1.6196,-.1921;-.1613,2.2455,-1.5494;3.2028,1.8066,-.6002;3.6102,2.6753,-.5943;2.2943,1.9144,-.9429;-1.9401,2.9877,-1.5821;-2.4933,2.2206,-1.3289;-2.3332,3.3658,-2.3718;-1.8022,-1.6412,-1.471;-2.4363,-.9142,-1.384;2.7647,.9471,1.2204;-1.6313,-1.9533,-.5613;1.4196,1.0899,1.9568;-1.9856,-.8553,1.6792; 0.000000 3.260037 0.000000 7.260086 6.671397 0.000000 2.583731 3.963970 4.894443 0.000000 1.577459 3.502863 5.797705 1.007210 0.000000 6.111033 3.335567 6.558804 5.871591 5.858794 0.000000 5.559066 2.608906 6.159587 5.344648 5.305124 0.981469 0.000000 3.025228 4.715279 4.921856 0.961170 1.575550 6.742463 6.165890 0.000000 7.012460 4.103360 6.836194 6.695895 6.729766 0.960496 1.555612 7.534559 0.000000 2.790025 0.975788 7.370307 4.061757 3.412587 3.860802 3.304416 4.829465 4.692080 0.000000 3.582428 1.559542 8.192718 5.045818 4.371882 3.938964 3.458113 5.803767 4.682890 0.985206 0.000000 6.647008 6.016815 0.959469 4.404553 5.242167 6.252859 5.729672 4.410020 6.566177 6.743717 7.561980 0.000000 7.258508 6.515952 1.536090 5.127314 5.912950 6.798404 6.216536 5.047327 7.027111 7.296720 8.074842 0.959173 0.000000 4.629317 1.814694 5.529808 4.386399 4.317702 2.726394 1.761946 5.058892 3.226597 2.780528 3.190166 4.875327 5.255878 0.000000 5.143943 2.392164 5.783097 4.966592 4.886884 3.402162 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0.2642500 0.2614811 0.1782120 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= 514 514 514 514 514 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.68D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 517 516 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 9.93228269e-01 -1.45150318e+00 -1.51015540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.000249710 -0.001258440 0.000631303 -0.001832450 -0.000655719 0.001016211 -0.000177784 -0.002964935 -0.003059937 -0.001255950 -0.000479070 -0.001999267 0.000549244 -0.000472686 0.000800710 0.003478317 -0.000352960 -0.002897171 -0.000415742 -0.000504908 0.002748753 0.001292860 -0.002010795 0.002278370 -0.003512728 0.000080006 -0.000229080 0.002009904 -0.000939593 0.000482145 -0.000182122 0.000154856 0.000740886 0.001293494 0.003294950 -0.000120952 -0.001679900 -0.001616899 0.003444166 0.001288795 0.001764106 -0.002333653 -0.001615114 0.000139060 0.002742926 -0.000170070 0.003524825 0.000603901 -0.000949447 0.000078424 -0.002336607 0.001766656 0.000939555 -0.000652048 -0.000020071 -0.000473200 -0.000038918 0.001716861 -0.002028530 0.000263905 -0.000594366 -0.001016690 0.000361757 0.000080603 -0.000234174 0.000855788 -0.000914588 -0.002153724 0.001066377 0.003095992 0.000174501 -0.002443309 -0.000745945 0.000709339 -0.000348510 -0.000246137 0.000126472 -0.002189961 0.000081956 -0.000780056 0.000599440 0.001559994 -0.000400352 0.000709754 0.000738095 -0.002572967 0.001818442 0.000047578 0.003975456 0.001075423 -0.000982537 0.000110974 -0.004465972 0.002062768 -0.000361308 -0.000330953 -0.000279988 0.000631570 0.000681359 -0.001680560 0.001574911 -0.000889573 0.000927354 -0.004701124 0.002522712 0.001648982 0.003237055 -0.000146552 -0.002895440 0.001280050 -0.001366382 0.003939417 0.000757865 0.003329824 -0.002425406 -0.002336304 -0.000061179 -0.001413111 0.001665606 -0.002752713 -0.000084884 -0.001404446 -0.001482894 -0.002887323 0.002523424 0.000450562 0.002312068 0.002214490 -0.002469508 -0.000446264 -0.000439016 0.002556633 -0.002282588 0.002441605 0.000058942 -0.000450131 -0.001241206 0.000774850 0.004701124 0.001758180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55615486283 -1147.55616362159 -0.000008758761 -1147.55616351020 0.000000111397 -1147.55616381087 -0.000000300672 -1147.55616381270 -0.000000001834 -1147.55616381321 -0.000000000507 -1147.55616381326 -0.000000000048 -1147.55616381 7 1.143868018349e+03 -5.587537694774e+03 1.850779250651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT35028.100S Tue Nov 5 10:46:01 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.622117 0.400651 0.298484 -0.780872 0.460510 -0.695407 0.391244 0.308358 0.311257 -0.814793 0.422202 -0.615508 0.307819 -0.757778 0.325899 0.373841 -0.688381 0.471423 0.417021 -0.695968 0.445234 0.387302 -0.652776 0.297783 0.495225 -0.873247 0.525434 0.395173 -0.634374 0.301665 0.349315 -0.758458 0.404044 0.392422 -0.672686 0.317295 0.335991 -0.697638 0.371526 0.319357 -0.641589 0.336256 0.331306 0.351649 0.340500 0.415407 1.00000 -19.26757 -19.26524 -19.26188 -19.25928 -19.25857 -19.25109 -19.24840 -19.24393 -19.24202 -19.23629 -19.23525 -19.23355 -19.23332 -19.22870 -19.22039 -1.17651 -1.16005 -1.15121 -1.14860 -1.14711 -1.14166 -1.13831 -1.13379 -1.13093 -1.12750 -1.12259 -1.11807 -1.11477 -1.11084 -1.10454 -0.68208 -0.67788 -0.67648 -0.67457 -0.67114 -0.66922 -0.66814 -0.66168 -0.65822 -0.65553 -0.65307 -0.65017 -0.64773 -0.64676 -0.64438 -0.63174 -0.56726 -0.56544 -0.55368 -0.54834 -0.53996 -0.53284 -0.52241 -0.52113 -0.51917 -0.51014 -0.50814 -0.49559 -0.49190 -0.48138 -0.47337 -0.46246 -0.45773 -0.45498 -0.45106 -0.44971 -0.44720 -0.44292 -0.44005 -0.43719 -0.43445 -0.43166 -0.43093 -0.42373 -0.41957 -0.12183 -0.09758 -0.09261 -0.07921 -0.06903 -0.06654 -0.05066 -0.04608 -0.04184 -0.02581 -0.01710 -0.01001 -0.00480 -0.00008 0.00123 0.00309 0.00905 0.01034 0.01815 0.02371 0.02599 0.03192 0.03950 0.04113 0.04211 0.04818 0.05204 0.05522 0.06487 0.06609 0.07077 0.07279 0.07632 0.07786 0.08404 0.09157 0.09679 0.09915 0.10569 0.10624 0.10793 0.11661 0.11789 0.12363 0.12512 0.13054 0.13270 0.13364 0.13952 0.14153 0.14460 0.14883 0.15130 0.15281 0.15337 0.15772 0.15893 0.16034 0.16411 0.16984 0.17376 0.17785 0.18459 0.18798 0.19178 0.19629 0.19852 0.20293 0.20761 0.21452 0.22271 0.22452 0.23282 0.24226 0.24623 0.25336 0.25474 0.26774 0.27714 0.28253 0.30446 0.31513 0.32211 0.32826 0.33839 0.34518 0.35300 0.35669 0.36660 0.37897 0.39095 0.40861 0.41287 0.41600 0.41907 0.42851 0.43504 0.43927 0.44800 0.45553 0.46250 0.46737 0.47142 0.47940 0.48450 0.49030 0.49318 0.50476 0.50701 0.51938 0.52763 0.53489 0.53762 0.55146 0.55157 0.55513 0.56907 0.57485 0.57846 0.59023 0.59566 0.61338 0.80331 0.80524 0.82130 0.83281 0.84295 0.84830 0.85776 0.86529 0.87244 0.88007 0.88550 0.89077 0.89836 0.90230 0.90788 0.91509 0.91922 0.92099 0.93329 0.93585 0.93804 0.94398 0.94772 0.95189 0.95311 0.95659 0.96061 0.96367 0.97048 0.97811 0.98290 0.99252 0.99531 0.99921 1.00250 1.01240 1.01715 1.01961 1.03041 1.03462 1.04156 1.05315 1.05997 1.06869 1.10493 1.11306 1.13251 1.13449 1.14091 1.15485 1.16481 1.16817 1.17156 1.17934 1.18424 1.19016 1.19846 1.20749 1.21841 1.22010 1.22679 1.23012 1.23677 1.24614 1.25296 1.25630 1.26238 1.27435 1.28026 1.28840 1.29456 1.31395 1.31552 1.32060 1.33511 1.34168 1.35938 1.37012 1.37758 1.38505 1.38877 1.39063 1.40208 1.41095 1.41563 1.42671 1.43624 1.44680 1.45478 1.45761 1.46815 1.47203 1.47756 1.49044 1.50000 1.50618 1.51689 1.52940 1.54186 1.55104 1.56501 1.56907 1.57622 1.58473 1.60182 1.61775 1.62264 1.63549 1.64634 1.65537 1.66207 1.66931 1.68243 1.69635 1.70427 1.71696 1.73069 1.74149 1.75153 1.78348 1.79808 1.85706 1.89884 1.91208 1.91449 1.91847 1.92219 1.92795 1.93644 1.96508 2.07069 2.08118 2.09519 2.10257 2.11872 2.13881 2.14693 2.15836 2.17174 2.18346 2.19198 2.19723 2.20520 2.21483 2.22288 2.23256 2.24920 2.25351 2.25552 2.27463 2.28399 2.30348 2.31337 2.34529 2.35793 2.36544 2.39183 2.41652 2.42644 2.43842 2.45357 2.48302 2.50900 2.51808 2.53178 2.53571 2.55191 2.57074 2.57399 2.58799 2.61151 2.63425 2.65127 2.65710 2.67470 2.67857 2.68840 2.69685 2.72423 2.73699 2.74906 2.76365 2.78373 2.81276 2.94548 2.94768 2.96052 2.96982 2.97293 2.97539 2.99103 2.99528 3.00132 3.00627 3.00727 3.01262 3.01378 3.02132 3.02637 3.03214 3.03886 3.04158 3.04534 3.05289 3.06050 3.06290 3.07724 3.09223 3.09873 3.10730 3.11630 3.16780 3.17409 3.17990 3.18255 3.19163 3.19501 3.20070 3.20517 3.20593 3.21425 3.21691 3.22007 3.23501 3.23519 3.24138 3.24810 3.25406 3.49237 3.56708 3.57195 3.58035 3.59256 3.60099 3.60500 3.61632 3.62051 3.62743 3.63280 3.63914 3.64447 3.65355 3.67304 3.73923 3.75573 3.77074 3.78366 3.79014 3.79206 3.79836 3.79997 3.81108 3.81614 3.82699 3.83434 3.84373 3.85258 3.85774 3.87650 4.81154 4.85187 4.86041 4.86810 4.89178 4.90176 4.90637 4.91723 4.92560 4.93384 4.94667 4.95895 4.98154 4.99901 5.04405 5.21885 5.25709 5.27042 5.27968 5.29366 5.30757 5.31810 5.32779 5.33626 5.35988 5.37902 5.40561 5.41148 5.41880 5.49710 5.52606 5.53646 5.54120 5.55133 5.55653 5.56692 5.57836 5.58229 5.60178 5.60791 5.61661 5.62727 5.63573 5.64388 5.79387 49.73997 49.75853 49.76383 49.77199 49.78109 49.79210 49.79756 49.80128 49.81471 49.82098 49.82997 49.83674 49.84972 49.85274 49.85605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.639968 0.396960 0.302645 -0.760966 0.444427 -0.688640 0.385681 0.309103 0.312835 -0.790046 0.414332 -0.627463 0.308829 -0.743692 0.323943 0.367710 -0.672944 0.470907 0.431442 -0.695196 0.426687 0.377483 -0.675085 0.316586 0.505306 -0.859284 0.518122 0.394394 -0.675659 0.331350 0.354762 -0.751740 0.383425 0.397539 -0.669963 0.316723 0.335676 -0.692476 0.366554 0.320451 -0.651811 0.342925 0.337415 0.354049 0.344508 0.402165 1.00000 -4.55664752e-01 -1.79826419e+00 -4.02066511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1582 -4.5707 -1.0220 4.8247 -13.5379 -45.1769 -91.7541 2.8462 12.8676 -3.8868 36.6184 4.9794 -41.5978 2.8462 12.8676 -3.8868 -193.5952 -41.4565 -10.1276 77.8956 -17.2780 -49.0375 1.2091 -45.8852 26.8747 1.3640 -512.5217 -2101.3738 -1237.0981 -36.0208 87.9509 161.3792 -10.0240 106.4888 -16.1852 -631.1487 -541.8954 -552.9519 18.4932 108.5006 -63.8082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5561638 4.264E-9 7.301E-6 5.9250595,16.4665465,-22.391606,5.1329302,-10.0378739,-20.7150984 C01 [X(H31O15)] -1.7124608 0.3588051 0.7360564 0.000001922 -0.000001479 0.000001837 -0.000007503 0.000000763 0.000011219 0.000001999 0.000002465 0.000003732 -0.000014728 -0.000001463 0.000003499 -0.000000414 0.000001363 0.000001417 0.000005454 0.000006381 0.000001577 -0.000010090 -0.000006675 0.000002441 -0.000003903 0.000002865 0.000006231 0.000001930 -0.000008212 0.000001999 0.000012669 -0.000002630 -0.000007598 -0.000023723 -0.000008129 0.000002019 -0.000002694 -0.000013958 -0.000001682 0.000001151 0.000004643 -0.000002148 0.000000716 0.000006996 -0.000011657 0.000000506 0.000002655 0.000000621 0.000000334 -0.000000803 0.000026336 0.000006978 0.000005997 -0.000008600 -0.000001248 -0.000005507 -0.000004135 -0.000000866 -0.000006101 0.000002243 -0.000006692 0.000005117 0.000005198 -0.000009846 -0.000000600 0.000007491 0.000008973 0.000000088 -0.000017472 0.000010137 0.000009930 -0.000019212 -0.000003688 -0.000000628 0.000001842 -0.000003521 -0.000003349 0.000002283 -0.000015402 0.000010470 -0.000007990 0.000006017 0.000006737 0.000005264 0.000022598 -0.000008361 0.000005601 0.000008631 0.000007181 0.000004702 -0.000005961 -0.000003435 -0.000004152 0.000002071 -0.000001202 -0.000002075 0.000015559 0.000004294 0.000018026 0.000000958 -0.000000071 -0.000010555 -0.000003852 -0.000002225 -0.000005078 0.000001490 -0.000007804 -0.000003768 0.000003004 -0.000001193 -0.000004995 -0.000011957 0.000008257 -0.000004586 0.000008960 0.000001097 0.000003788 -0.000001006 0.000003553 -0.000005219 -0.000007653 -0.000003558 -0.000000050 0.000006347 -0.000003068 0.000004231 -0.000000314 0.000004286 -0.000000543 -0.000005630 0.000000049 -0.000001072 -0.000003477 0.000000796 -0.000002975 0.000008454 0.000005144 0.000001105 0.000007313 -0.000010679 0.000000859 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2095,.491,1.7346;-.9926,1.1807,1.6748;-2.1872,-5.4768,1.1526;1.6004,-2.0293,1.3411;1.8672,-1.0835,1.5401;-3.3592,.7434,-.6254;-3.1463,.5678,.3187;2.0915,-2.5874,1.9545;-4.32,.7108,-.6986;-.249,1.7594,1.4166;-.5932,2.6779,1.4576;-2.0285,-4.8013,1.8207;-2.2081,-5.2118,2.6729;-2.38,.0007,1.838;-2.8394,.0067,2.6848;4.157,.4444,-1.2398;.4525,-.6782,-2.3039;-.455,-1.0552,-2.0232;.508,.2411,-1.9154;2.2464,-2.0272,-1.3455;3.1165,-1.5658,-1.4343;2.0928,-2.1658,-.3866;4.4095,-.4789,-1.4267;5.1833,-.4697,-1.9972;1.261,-1.2949,-1.8954;-1.1499,-2.2777,1.1869;-1.4498,-3.1716,1.4538;-.1732,-2.2494,1.3022;-1.4674,4.109,.9211;-1.5084,5.0414,1.151;-1.7213,4.0122,-.013;.5073,1.715,-1.1736;.2336,1.6512,-.2223;-.1867,2.2771,-1.5687;3.2116,1.8968,-.5974;3.6265,2.7645,-.5447;2.3138,2.0298,-.9659;-1.9706,2.967,-1.6065;-2.5423,2.2179,-1.3316;-2.3607,3.3366,-2.4061;-1.7839,-1.5254,-1.4168;-2.4362,-.8119,-1.3056;2.7543,.9394,1.0664;-1.6236,-1.8917,-.5222;1.4123,1.0441,1.8308;-1.9743,-.8986,1.7259; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF138 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2095,.491,1.7346;-.9926,1.1807,1.6748;-2.1872,-5.4768,1.1526;1.6004,-2.0293,1.3411;1.8672,-1.0835,1.5401;-3.3592,.7434,-.6254;-3.1463,.5678,.3187;2.0915,-2.5874,1.9545;-4.32,.7108,-.6986;-.249,1.7594,1.4166;-.5932,2.6779,1.4576;-2.0285,-4.8013,1.8207;-2.2081,-5.2118,2.6729;-2.38,.0007,1.838;-2.8394,.0067,2.6848;4.157,.4444,-1.2398;.4525,-.6782,-2.3039;-.455,-1.0552,-2.0231;.508,.2411,-1.9154;2.2464,-2.0272,-1.3455;3.1165,-1.5658,-1.4343;2.0928,-2.1658,-.3866;4.4095,-.4789,-1.4267;5.1833,-.4697,-1.9972;1.261,-1.2949,-1.8954;-1.1499,-2.2777,1.1869;-1.4498,-3.1716,1.4538;-.1732,-2.2494,1.3022;-1.4674,4.109,.9211;-1.5084,5.0414,1.151;-1.7213,4.0122,-.013;.5073,1.715,-1.1736;.2336,1.6512,-.2223;-.1867,2.2771,-1.5687;3.2116,1.8968,-.5974;3.6265,2.7645,-.5447;2.3138,2.0298,-.9659;-1.9706,2.967,-1.6065;-2.5423,2.2179,-1.3316;-2.3607,3.3366,-2.4061;-1.7839,-1.5254,-1.4168;-2.4362,-.8119,-1.3056;2.7543,.9394,1.0664;-1.6236,-1.8917,-.5222;1.4123,1.0441,1.8308;-1.9743,-.8986,1.7259; Optimization 14H2OH3O CONF138 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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/14H2OH3O/gas/CONF138/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 37 38 36 37 39 40 42 44 1.623 0.9718 0.9751 0.977 1.8287 0.9632 1.0026 0.9638 1.8016 1.7876 0.9837 0.9641 1.8277 1.7936 0.9817 1.7119 1.8556 1.7606 0.9628 1.7679 0.9634 0.9929 0.9752 1.8483 1.022 0.9995 1.0958 1.5346 1.6501 0.9888 0.981 1.3452 1.6892 0.9614 0.9798 0.9839 1.8151 1.6947 0.9613 0.9728 1.922 0.992 0.9766 1.8454 1.913 0.9632 0.9795 0.9816 0.9634 0.9731 0.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 43 5 5 5 8 8 22 7 7 9 2 2 2 11 11 33 10 3 3 13 2 2 2 7 7 15 23 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 29 19 19 19 33 33 34 32 16 16 36 32 31 31 31 34 34 39 18 18 42 1 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 14 14 14 16 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 34 35 35 35 37 38 38 38 38 38 38 41 41 41 45 43 45 45 8 22 28 22 28 28 9 39 39 11 33 45 33 45 45 29 13 27 27 7 15 46 15 46 46 35 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 38 33 34 37 34 37 37 38 36 37 37 35 34 39 40 39 40 40 42 44 44 10 118.9131 112.9367 105.3291 106.5177 100.8976 112.6113 115.2913 116.619 103.9442 106.4191 114.717 116.3155 106.0415 115.4741 113.2107 101.4141 131.7021 86.3821 157.195 106.5116 123.8114 129.6241 92.5508 115.8635 105.3279 122.6037 111.4298 107.4386 160.5614 106.3691 110.1845 109.3758 106.9458 110.7233 111.2128 114.3215 108.243 128.2827 107.3448 111.7544 120.4558 111.3004 114.9738 89.9687 137.4587 109.9525 108.3633 152.1409 111.9529 109.4185 101.6907 103.2337 99.969 130.0175 151.4335 120.4349 116.4114 107.0461 156.4016 93.3702 104.9692 122.1423 105.2131 122.1683 106.8166 113.6404 109.4864 106.224 158.2291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 10 1 6 17 17 20 4 17 12 4 10 6 26 14 10 1 6 17 17 20 4 17 12 4 10 6 26 14 2 5 7 18 19 21 22 25 27 28 33 39 44 46 2 5 7 18 19 21 22 25 27 28 33 39 44 46 14 4 14 41 32 23 20 20 26 26 32 38 41 26 14 4 14 41 32 23 20 20 26 26 32 38 41 26 4 2 16 2 4 1 6 1 8 2 3 1 7 1 4 2 16 2 4 1 6 1 8 2 3 1 7 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 -2 176.7534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4173 166.5706 172.2601 177.2165 168.6519 168.0753 177.7279 181.9824 175.2816 186.9577 169.8563 174.8045 174.0606 189.9761 175.1121 188.514 181.529 184.1769 186.8762 172.2027 179.4332 176.2263 173.8512 177.6501 181.0229 170.3482 192.4614 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 43 43 43 45 45 45 5 43 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 7 7 7 9 9 9 11 11 11 33 33 33 45 45 45 2 33 45 2 2 2 11 11 11 45 45 45 2 11 33 10 10 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 35 35 23 23 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 25 25 27 27 28 28 46 46 11 30 29 29 29 19 33 37 19 33 34 32 32 32 16 36 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 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 26 26 29 29 31 31 31 32 32 32 32 32 32 34 34 34 35 35 4 4 4 4 4 4 45 45 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 11 11 11 32 32 32 32 32 32 32 32 32 45 45 45 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 35 35 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 41 41 41 41 41 41 31 31 38 38 38 34 34 34 37 37 37 38 38 38 37 37 8 22 28 8 22 28 10 10 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 31 34 40 31 34 40 7 15 46 7 15 46 7 15 46 29 29 29 19 34 37 19 34 37 19 34 37 1 1 1 30 31 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 24 36 37 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 16 24 18 42 18 42 18 42 38 38 34 39 40 38 38 38 35 35 35 31 39 40 32 32 108.1338 -12.9787 -121.5727 -129.5301 109.3574 0.7635 -53.4211 77.9058 42.8809 -73.9549 -71.129 172.0352 158.0306 41.1948 -150.5331 86.7941 -10.6895 -25.9981 -148.6709 113.8456 102.5501 -20.1227 -117.6063 -147.1074 -22.6485 106.5764 -9.9645 114.4945 -116.2807 -27.9157 67.6528 -160.9177 97.3533 -167.0781 -35.6487 64.4055 -63.7984 176.5078 -44.9856 -173.1895 67.1167 -139.4072 92.3888 -27.3049 -79.0669 41.9044 137.279 -39.506 78.4479 -147.6963 -152.7336 -34.7798 99.0761 75.4166 -166.6295 -32.7737 80.9336 -137.3637 -35.2853 -165.155 -12.1161 -96.8035 24.6738 126.8506 80.834 -157.6887 -55.512 156.8793 22.0879 -89.3952 -107.6139 117.5947 6.1116 31.2324 -103.559 144.9579 25.947 175.8113 162.7645 -65.0599 -167.2155 -49.0481 -51.3571 66.8103 47.7522 -65.1229 153.6147 -69.78 177.3449 36.0826 31.8092 -84.7359 147.8335 31.2885 -79.0321 139.7964 38.0115 -103.1601 -128.4202 111.9738 -7.3597 -126.9657 108.4652 -11.1408 13.7409 174.897 -53.3566 53.3723 174.8172 92.7484 -26.5993 -142.0455 -69.3544 45.7321 162.5449 69.6127 -36.8958 -158.5794 77.0921 -144.8465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00038 0.00046 0.00064 0.00074 0.00078 0.00087 0.00091 0.00107 0.00115 0.00127 0.00154 0.00200 0.00223 0.00246 0.00277 0.00299 0.00334 0.00357 0.00379 0.00422 0.00466 0.00478 0.00499 0.00523 0.00563 0.00581 0.00604 0.00625 0.00641 0.00707 0.00738 0.00761 0.00812 0.00844 0.00876 0.00910 0.00925 0.00957 0.00989 0.00997 0.01008 0.01035 0.01080 0.01119 0.01147 0.01173 0.01195 0.01210 0.01290 0.01349 0.01378 0.01396 0.01474 0.01480 0.01487 0.01547 0.01633 0.01655 0.01682 0.01705 0.01737 0.01848 0.01865 0.01910 0.01966 0.02007 0.02043 0.02130 0.02237 0.02271 0.02350 0.02451 0.02515 0.02577 0.02734 0.02908 0.03020 0.03221 0.03504 0.03704 0.03911 0.04187 0.04293 0.04345 0.04510 0.04606 0.04822 0.05650 0.05696 0.06068 0.06075 0.06765 0.07425 0.07787 0.08400 0.08420 0.08606 0.09291 0.10356 0.11698 0.24299 0.33316 0.36564 0.36982 0.38820 0.41338 0.42530 0.43453 0.43799 0.43969 0.45172 0.45569 0.46124 0.46373 0.47049 0.47067 0.47727 0.47870 0.48300 0.48447 0.48623 0.49440 0.53307 0.53359 0.53506 0.53536 0.53553 0.53662 0.54062 0.54274 0.54339 Angle between quadratic step and forces= 70.40 degrees. 1 2 0.00062113 0.00000098 0.00000120 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.06694 1.83646 1.84262 1.84624 3.45566 1.82017 1.89473 1.82141 3.40461 3.37816 1.85883 1.82190 3.45380 3.38934 1.85521 3.23501 3.50654 3.32712 1.81945 3.34094 1.82063 1.87635 1.84288 3.49273 1.93130 1.88882 2.07082 2.89995 3.11817 1.86857 1.85381 2.54215 3.19209 1.81688 1.85159 1.85937 3.43005 3.20253 1.81651 1.83837 3.63197 1.87456 1.84548 3.48737 3.61507 1.82025 1.85098 1.85503 1.82060 1.83887 1.85163 2.07542 1.97112 1.83834 1.85908 1.76100 1.96544 2.01221 2.03539 1.81417 1.85736 2.00219 2.03009 1.85077 2.01540 1.97590 1.77001 2.29864 1.50765 2.74357 1.85898 2.16092 2.26237 1.61532 2.02220 1.83832 2.13984 1.94482 1.87516 2.80233 1.85649 1.92308 1.90897 1.86656 1.93249 1.94103 1.99529 1.88920 2.23895 1.87352 1.95048 2.10235 1.94256 2.00667 1.57025 2.39911 1.91903 1.89130 2.65536 1.95395 1.90971 1.77484 1.80177 1.74479 2.26923 2.64301 2.10199 2.03176 1.86831 2.72972 1.62962 1.83206 2.13179 1.83632 2.13224 1.86430 1.98340 1.91090 1.85396 2.76162 3.08493 3.07906 2.90721 3.00651 3.09301 2.94353 2.93347 3.10194 3.17619 3.05924 3.26303 2.96455 3.05091 3.03793 3.31571 3.05628 3.29019 3.16828 3.21449 3.26161 3.00550 3.13170 3.07573 3.03428 3.10058 3.15945 2.97314 3.35908 1.88729 -0.22652 -2.12184 -2.26073 1.90865 0.01332 -0.93237 1.35971 0.74841 -1.29076 -1.24144 3.00258 2.75815 0.71899 -2.62730 1.51484 -0.18657 -0.45375 -2.59480 1.98698 1.78984 -0.35121 -2.05262 -2.56751 -0.39529 1.86011 -0.17391 1.99831 -2.02948 -0.48722 1.18076 -2.80854 1.69914 -2.91606 -0.62219 1.12409 -1.11349 3.08064 -0.78515 -3.02273 1.17141 -2.43312 1.61249 -0.47656 -1.37998 0.73137 2.39597 -0.68951 1.36917 -2.57779 -2.66570 -0.60702 1.72920 1.31627 -2.90823 -0.57201 1.41256 -2.39745 -0.61584 -2.88250 -0.21147 -1.68954 0.43064 2.21396 1.41082 -2.75219 -0.96887 2.73806 0.38551 -1.56024 -1.87822 2.05241 0.10667 0.54511 -1.80745 2.52999 0.45286 3.06849 2.84078 -1.13551 -2.91846 -0.85605 -0.89635 1.16606 0.83343 -1.13661 2.68108 -1.21789 3.09525 0.62976 0.55518 -1.47892 2.58018 0.54609 -1.37937 2.43991 0.66343 -1.80048 -2.24135 1.95431 -0.12845 -2.21597 1.89308 -0.19444 0.23982 3.05253 -0.93125 0.93152 3.05114 1.61876 -0.46425 -2.47916 -1.21046 0.79818 2.83694 1.21497 -0.64395 -2.76773 1.34551 -2.52805 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 -0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 -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 0.00001 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 -0.00001 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 0.00000 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 0.00000 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 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4.618827 3.768945 3.850407 3.184831 2.346079 4.408497 3.737842 3.183930 3.843309 3.904233 4.422095 0.992924 1.577174 6.942014 4.709300 4.048275 4.551920 5.340554 6.028919 4.754977 7.132132 8.079383 4.872174 1.694706 2.348489 2.290893 5.097130 5.985962 5.215717 4.625658 3.895138 4.912759 6.332893 7.067036 5.848881 5.103765 4.402750 5.929630 3.210261 3.067719 5.115954 2.482593 3.905667 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7595,1.6033,-2.2351;.2928,-1.5796,-1.615;-5.9962,-.0331,.4045;-1.6252,2.071,-1.2491;-.7303,1.9237,-1.6765;-.3285,-3.2728,1.1832;-.6557,-3.1334,.2661;-2.117,2.655,-1.8373;-.6705,-4.1282,1.4675;1.1381,-1.0902,-1.6384;1.8381,-1.7644,-1.777;-5.503,-.2358,-.3976;-6.1542,-.3523,-1.0972;-1.2931,-2.4125,-1.2475;-1.6634,-2.9446,-1.9601;2.1523,3.7871,.2007;.1337,.9756,2.2346;-.5918,.2558,2.2336;.8832,.6209,1.6764;-.7112,3.0098,1.1837;.0283,3.6379,.993;-1.1353,2.7983,.3248;1.4538,4.3983,.4998;1.8754,5.1757,.8769;-.249,1.8988,1.785;-2.7588,-.3249,-.4588;-3.7377,-.2885,-.4802;-2.4259,.5412,-.7861;2.9662,-3.0453,-1.345;3.7349,-3.4726,-1.7329;3.0308,-3.1182,-.377;2.0234,-.0452,.6869;1.6273,-.3944,-.1528;2.3928,-.8445,1.1092;2.9727,2.2794,-.4849;3.8857,2.3166,-.7896;2.8776,1.4561,.0372;2.41,-2.735,1.401;1.4659,-3.0039,1.4034;2.8142,-3.13,2.1813;-1.6304,-.8554,2.0297;-1.2397,-1.741,1.9293;1.5237,2.0147,-1.7981;-2.1352,-.6841,1.2075;.9592,.6492,-2.2593;-1.9363,-1.6802,-1.0577; 0.2642500 0.2614811 0.1782120 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= 516 RedAO= T EigKep= 1.68D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 517 516 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55616381322 -1147.55616381 1 1.143868000629e+03 -5.587537703616e+03 1.850779277212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. 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= 133386 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.25D+01 1.42D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.33D+00 1.83D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.95D-02 1.38D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.07D-05 7.26D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.96D-08 3.56D-05. 81 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.41D-11 7.11D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.46D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 775 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.713 -0.881 136.498 0.411 -0.891 118.614 155.803 -1.187 154.545 1.543 -0.746 146.294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17651.500S Tue Nov 5 11:23:56 2024 -19.26757 -19.26524 -19.26188 -19.25928 -19.25857 -19.25109 -19.24840 -19.24393 -19.24202 -19.23629 -19.23525 -19.23355 -19.23332 -19.22870 -19.22039 -1.17651 -1.16005 -1.15121 -1.14860 -1.14711 -1.14166 -1.13831 -1.13379 -1.13093 -1.12750 -1.12259 -1.11807 -1.11477 -1.11084 -1.10454 -0.68208 -0.67788 -0.67648 -0.67457 -0.67114 -0.66922 -0.66814 -0.66168 -0.65822 -0.65553 -0.65307 -0.65017 -0.64773 -0.64676 -0.64438 -0.63174 -0.56726 -0.56544 -0.55368 -0.54834 -0.53996 -0.53284 -0.52241 -0.52113 -0.51917 -0.51014 -0.50814 -0.49559 -0.49190 -0.48138 -0.47337 -0.46246 -0.45773 -0.45498 -0.45106 -0.44971 -0.44720 -0.44292 -0.44005 -0.43719 -0.43445 -0.43166 -0.43093 -0.42373 -0.41957 -0.12183 -0.09758 -0.09261 -0.07921 -0.06903 -0.06654 -0.05066 -0.04608 -0.04184 -0.02581 -0.01710 -0.01001 -0.00480 -0.00008 0.00123 0.00309 0.00905 0.01034 0.01815 0.02371 0.02599 0.03192 0.03950 0.04113 0.04211 0.04818 0.05204 0.05522 0.06487 0.06609 0.07077 0.07279 0.07632 0.07786 0.08404 0.09157 0.09679 0.09915 0.10569 0.10624 0.10793 0.11661 0.11789 0.12363 0.12512 0.13054 0.13270 0.13364 0.13952 0.14153 0.14460 0.14883 0.15130 0.15281 0.15337 0.15772 0.15893 0.16034 0.16411 0.16984 0.17376 0.17785 0.18459 0.18798 0.19178 0.19629 0.19852 0.20293 0.20761 0.21452 0.22271 0.22452 0.23282 0.24226 0.24623 0.25336 0.25474 0.26774 0.27714 0.28253 0.30446 0.31513 0.32211 0.32826 0.33839 0.34518 0.35300 0.35669 0.36660 0.37897 0.39095 0.40861 0.41287 0.41600 0.41907 0.42851 0.43504 0.43927 0.44800 0.45553 0.46250 0.46737 0.47142 0.47940 0.48450 0.49030 0.49318 0.50476 0.50701 0.51938 0.52763 0.53489 0.53762 0.55146 0.55157 0.55513 0.56907 0.57485 0.57846 0.59023 0.59566 0.61338 0.80331 0.80524 0.82130 0.83281 0.84295 0.84830 0.85776 0.86529 0.87244 0.88007 0.88550 0.89077 0.89836 0.90230 0.90788 0.91509 0.91922 0.92099 0.93329 0.93585 0.93804 0.94398 0.94772 0.95189 0.95311 0.95660 0.96061 0.96367 0.97048 0.97811 0.98290 0.99252 0.99531 0.99921 1.00250 1.01240 1.01715 1.01961 1.03041 1.03462 1.04156 1.05315 1.05997 1.06869 1.10493 1.11306 1.13251 1.13449 1.14091 1.15485 1.16481 1.16817 1.17156 1.17934 1.18424 1.19016 1.19846 1.20749 1.21841 1.22010 1.22679 1.23012 1.23677 1.24614 1.25296 1.25630 1.26238 1.27435 1.28026 1.28840 1.29456 1.31395 1.31552 1.32060 1.33511 1.34168 1.35938 1.37012 1.37758 1.38505 1.38877 1.39063 1.40208 1.41095 1.41563 1.42671 1.43624 1.44680 1.45478 1.45761 1.46815 1.47203 1.47756 1.49044 1.50000 1.50619 1.51689 1.52940 1.54186 1.55104 1.56501 1.56907 1.57622 1.58473 1.60182 1.61775 1.62264 1.63549 1.64634 1.65537 1.66207 1.66931 1.68243 1.69635 1.70427 1.71696 1.73069 1.74149 1.75153 1.78348 1.79808 1.85706 1.89884 1.91208 1.91449 1.91847 1.92219 1.92795 1.93644 1.96508 2.07069 2.08118 2.09519 2.10257 2.11872 2.13881 2.14693 2.15836 2.17174 2.18346 2.19198 2.19723 2.20520 2.21483 2.22288 2.23256 2.24920 2.25351 2.25552 2.27463 2.28399 2.30348 2.31337 2.34529 2.35793 2.36544 2.39183 2.41652 2.42644 2.43842 2.45357 2.48302 2.50900 2.51808 2.53178 2.53571 2.55191 2.57074 2.57399 2.58799 2.61151 2.63425 2.65127 2.65710 2.67470 2.67857 2.68840 2.69685 2.72423 2.73699 2.74906 2.76365 2.78373 2.81276 2.94548 2.94768 2.96052 2.96982 2.97293 2.97539 2.99103 2.99528 3.00132 3.00627 3.00727 3.01262 3.01378 3.02132 3.02637 3.03214 3.03886 3.04158 3.04534 3.05289 3.06050 3.06290 3.07724 3.09223 3.09873 3.10730 3.11630 3.16780 3.17409 3.17990 3.18255 3.19163 3.19501 3.20070 3.20517 3.20593 3.21425 3.21691 3.22007 3.23501 3.23519 3.24138 3.24810 3.25406 3.49237 3.56708 3.57195 3.58035 3.59256 3.60099 3.60500 3.61632 3.62051 3.62743 3.63280 3.63914 3.64447 3.65356 3.67304 3.73923 3.75573 3.77074 3.78366 3.79014 3.79206 3.79836 3.79997 3.81108 3.81614 3.82699 3.83434 3.84373 3.85258 3.85774 3.87650 4.81154 4.85187 4.86041 4.86810 4.89178 4.90176 4.90637 4.91723 4.92560 4.93384 4.94667 4.95895 4.98154 4.99901 5.04405 5.21885 5.25709 5.27042 5.27968 5.29366 5.30757 5.31810 5.32779 5.33626 5.35988 5.37902 5.40561 5.41148 5.41880 5.49710 5.52606 5.53646 5.54120 5.55133 5.55653 5.56692 5.57836 5.58229 5.60178 5.60791 5.61661 5.62727 5.63573 5.64388 5.79387 49.73997 49.75853 49.76383 49.77200 49.78109 49.79210 49.79756 49.80128 49.81471 49.82098 49.82997 49.83674 49.84972 49.85274 49.85605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.639968 0.396960 0.302645 -0.760966 0.444427 -0.688640 0.385680 0.309103 0.312835 -0.790045 0.414331 -0.627463 0.308829 -0.743692 0.323943 0.367710 -0.672943 0.470907 0.431442 -0.695196 0.426687 0.377483 -0.675085 0.316586 0.505305 -0.859283 0.518122 0.394394 -0.675660 0.331350 0.354762 -0.751740 0.383425 0.397539 -0.669963 0.316723 0.335675 -0.692476 0.366554 0.320451 -0.651811 0.342925 0.337415 0.354049 0.344508 0.402165 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.041956 -0.007436 0.009875 0.021246 -0.015989 -0.017583 0.734711 0.108974 0.009211 0.053232 0.010452 0.029223 -0.017565 -0.005471 0.045163 1.00000 -4.55664188e-01 -1.79826383e+00 -4.02065799e-01 1.35712529e+02 -8.80876465e-01 1.36498370e+02 4.11021509e-01 -8.90617009e-01 1.18614131e+02 -3.3699 -1.0584 -0.0005 0.0004 0.0009 2.4815 25.5907 28.5090 35.8907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5899 28.5056 35.8904 46.4496 51.2992 57.3490 62.4438 64.6846 68.5155 70.6145 75.4312 78.1661 81.7629 88.6005 98.5192 104.6637 106.2509 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF138/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF138 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 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 15.9949146 1.0078250 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 0 1 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 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3.861887 8.885777 6.811992 6.405934 2.799210 3.293216 7.748101 3.381507 3.682581 3.371833 8.490933 9.233774 4.564144 5.285258 6.636648 4.432247 4.318457 3.697167 6.541600 6.815694 6.659202 7.253359 7.946137 5.356295 5.998679 6.878860 6.237188 2.818926 3.481515 1.921954 2.809790 2.916484 1.913014 5.386843 5.700541 4.432221 0.000000 5.913069 3.537765 8.093570 6.507275 6.212083 1.827673 2.410685 7.440607 2.414995 3.608644 3.433667 7.711736 8.446808 3.871545 4.594495 6.930732 4.278068 3.943236 3.681451 6.399460 6.808025 6.449415 7.457178 8.206811 5.207972 5.337873 6.164314 5.701512 3.131509 3.899297 2.373220 3.094907 3.042661 2.368288 5.809445 6.242845 4.873538 0.981639 0.000000 6.791953 4.813869 9.506335 7.650173 7.279088 3.300441 3.963388 8.598361 3.694476 4.643294 4.299524 9.176177 9.944595 5.398265 6.102054 7.225379 4.903388 4.802821 4.248813 7.149869 7.414692 7.361332 7.832807 8.459754 5.901553 6.774734 7.621359 7.052728 3.530597 4.035595 2.567555 3.517748 3.786872 2.559356 6.032817 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4.155864 3.999312 5.060428 5.892778 4.335297 5.281106 5.916497 5.535143 3.266203 2.919120 4.169266 1.973333 2.585946 2.348024 5.794845 5.953126 6.630891 5.730401 5.969491 0.000000 5.046130 3.829395 3.996951 3.726305 4.134259 3.156972 3.012354 4.518938 3.751611 4.356500 5.085508 3.757541 4.644728 3.118254 3.920044 6.275954 2.992887 2.078038 3.321660 3.958967 4.838042 3.729039 6.261981 7.108575 3.250059 1.815103 2.360709 2.358017 6.173764 7.133080 5.926555 4.239504 4.011429 4.531919 6.143092 7.017452 5.574816 4.990263 4.288116 5.606011 0.979842 1.561978 5.450257 0.000000 0.975071 2.413842 7.479229 3.117863 2.195038 5.375046 4.826376 3.696558 6.274452 1.855580 2.613574 6.782972 7.276909 3.933269 4.459050 4.161894 4.580736 4.769354 3.936588 4.496360 4.514044 3.960212 4.681177 5.582589 4.402075 4.244350 5.109386 3.693354 4.302730 4.997139 4.693407 3.208626 2.443941 3.953924 3.140153 3.674918 3.099279 5.191951 5.197861 6.119035 5.231176 5.300231 1.547966 4.834504 0.000000 4.408538 2.299964 4.618827 3.768945 3.850407 3.184831 2.346079 4.408497 3.737842 3.183930 3.843309 3.904233 4.422095 0.992924 1.577174 6.942014 4.709300 4.048275 4.551920 5.340554 6.028919 4.754977 7.132132 8.079383 4.872174 1.694706 2.348489 2.290893 5.097130 5.985962 5.215717 4.625658 3.895138 4.912759 6.332893 7.067036 5.848881 5.103765 4.402750 5.929630 3.210261 3.067719 5.115954 2.482593 3.905667 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7595,1.6033,-2.2351;.2928,-1.5796,-1.615;-5.9962,-.0331,.4045;-1.6252,2.071,-1.2491;-.7303,1.9237,-1.6765;-.3285,-3.2728,1.1832;-.6557,-3.1334,.2661;-2.117,2.655,-1.8373;-.6705,-4.1282,1.4675;1.1381,-1.0902,-1.6384;1.8381,-1.7644,-1.777;-5.503,-.2358,-.3976;-6.1542,-.3523,-1.0972;-1.2931,-2.4125,-1.2475;-1.6634,-2.9446,-1.9601;2.1523,3.7871,.2007;.1337,.9756,2.2346;-.5918,.2558,2.2336;.8832,.6209,1.6764;-.7112,3.0098,1.1837;.0283,3.6379,.993;-1.1353,2.7983,.3248;1.4538,4.3983,.4998;1.8754,5.1757,.8769;-.249,1.8988,1.785;-2.7588,-.3249,-.4588;-3.7377,-.2885,-.4802;-2.4259,.5412,-.7861;2.9662,-3.0453,-1.345;3.7349,-3.4726,-1.7329;3.0308,-3.1182,-.377;2.0234,-.0452,.6869;1.6273,-.3944,-.1528;2.3928,-.8445,1.1092;2.9727,2.2794,-.4849;3.8857,2.3166,-.7896;2.8776,1.4561,.0372;2.41,-2.735,1.401;1.4659,-3.0039,1.4034;2.8142,-3.13,2.1813;-1.6304,-.8554,2.0297;-1.2397,-1.741,1.9293;1.5237,2.0147,-1.7981;-2.1352,-.6841,1.2075;.9592,.6492,-2.2593;-1.9363,-1.6802,-1.0577; 0.2642500 0.2614811 0.1782120 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= 516 RedAO= T EigKep= 1.68D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 517 516 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55616381319 -1147.55616381 1 1.143868025667e+03 -5.587537709624e+03 1.850779258183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT137.800S Tue Nov 5 11:24:13 2024 -19.26757 -19.26524 -19.26188 -19.25928 -19.25857 -19.25109 -19.24840 -19.24393 -19.24202 -19.23629 -19.23525 -19.23355 -19.23332 -19.22870 -19.22039 -1.17651 -1.16005 -1.15121 -1.14860 -1.14711 -1.14166 -1.13831 -1.13379 -1.13093 -1.12750 -1.12259 -1.11807 -1.11477 -1.11084 -1.10454 -0.68208 -0.67788 -0.67648 -0.67457 -0.67114 -0.66922 -0.66814 -0.66168 -0.65822 -0.65553 -0.65307 -0.65017 -0.64773 -0.64676 -0.64438 -0.63174 -0.56726 -0.56544 -0.55368 -0.54834 -0.53996 -0.53284 -0.52241 -0.52113 -0.51917 -0.51014 -0.50814 -0.49559 -0.49190 -0.48138 -0.47337 -0.46246 -0.45773 -0.45498 -0.45106 -0.44971 -0.44720 -0.44292 -0.44005 -0.43719 -0.43445 -0.43166 -0.43093 -0.42373 -0.41957 -0.12183 -0.09758 -0.09261 -0.07921 -0.06903 -0.06654 -0.05066 -0.04608 -0.04184 -0.02581 -0.01710 -0.01001 -0.00480 -0.00008 0.00123 0.00309 0.00905 0.01034 0.01815 0.02371 0.02599 0.03192 0.03950 0.04113 0.04211 0.04818 0.05204 0.05522 0.06487 0.06608 0.07077 0.07279 0.07632 0.07786 0.08404 0.09157 0.09679 0.09915 0.10569 0.10624 0.10793 0.11661 0.11789 0.12363 0.12512 0.13054 0.13270 0.13364 0.13952 0.14153 0.14460 0.14883 0.15130 0.15281 0.15337 0.15772 0.15893 0.16034 0.16411 0.16984 0.17376 0.17785 0.18459 0.18798 0.19178 0.19629 0.19852 0.20293 0.20761 0.21452 0.22271 0.22452 0.23282 0.24226 0.24623 0.25336 0.25474 0.26774 0.27714 0.28253 0.30446 0.31513 0.32211 0.32826 0.33839 0.34518 0.35300 0.35669 0.36660 0.37897 0.39095 0.40861 0.41287 0.41600 0.41907 0.42851 0.43504 0.43927 0.44800 0.45553 0.46250 0.46737 0.47142 0.47940 0.48450 0.49030 0.49318 0.50476 0.50701 0.51938 0.52763 0.53489 0.53762 0.55146 0.55157 0.55513 0.56907 0.57485 0.57846 0.59023 0.59566 0.61338 0.80331 0.80524 0.82130 0.83281 0.84295 0.84830 0.85776 0.86529 0.87244 0.88007 0.88550 0.89077 0.89836 0.90230 0.90788 0.91509 0.91922 0.92099 0.93329 0.93585 0.93804 0.94398 0.94772 0.95189 0.95311 0.95659 0.96061 0.96367 0.97048 0.97811 0.98290 0.99252 0.99531 0.99921 1.00250 1.01240 1.01715 1.01961 1.03041 1.03462 1.04156 1.05315 1.05997 1.06869 1.10493 1.11306 1.13251 1.13449 1.14091 1.15485 1.16481 1.16817 1.17156 1.17934 1.18424 1.19016 1.19846 1.20749 1.21841 1.22010 1.22679 1.23012 1.23677 1.24614 1.25296 1.25630 1.26238 1.27435 1.28026 1.28840 1.29456 1.31395 1.31552 1.32060 1.33511 1.34168 1.35938 1.37012 1.37758 1.38505 1.38877 1.39063 1.40208 1.41095 1.41563 1.42671 1.43624 1.44680 1.45478 1.45761 1.46815 1.47203 1.47756 1.49044 1.50000 1.50618 1.51689 1.52940 1.54186 1.55104 1.56501 1.56907 1.57622 1.58473 1.60182 1.61775 1.62264 1.63549 1.64634 1.65537 1.66207 1.66931 1.68243 1.69635 1.70427 1.71696 1.73069 1.74149 1.75153 1.78348 1.79808 1.85706 1.89884 1.91208 1.91449 1.91847 1.92219 1.92795 1.93644 1.96508 2.07069 2.08118 2.09519 2.10257 2.11872 2.13881 2.14693 2.15836 2.17174 2.18346 2.19198 2.19723 2.20520 2.21483 2.22288 2.23256 2.24920 2.25351 2.25552 2.27463 2.28399 2.30348 2.31337 2.34529 2.35793 2.36544 2.39183 2.41652 2.42644 2.43842 2.45357 2.48302 2.50900 2.51808 2.53178 2.53571 2.55191 2.57074 2.57399 2.58799 2.61151 2.63425 2.65127 2.65710 2.67470 2.67857 2.68840 2.69685 2.72423 2.73699 2.74906 2.76365 2.78373 2.81276 2.94548 2.94768 2.96052 2.96982 2.97293 2.97539 2.99103 2.99528 3.00132 3.00627 3.00727 3.01262 3.01378 3.02132 3.02637 3.03214 3.03886 3.04158 3.04534 3.05289 3.06050 3.06290 3.07724 3.09223 3.09873 3.10730 3.11630 3.16780 3.17409 3.17990 3.18255 3.19163 3.19501 3.20070 3.20517 3.20593 3.21425 3.21691 3.22007 3.23501 3.23519 3.24138 3.24810 3.25406 3.49237 3.56708 3.57195 3.58035 3.59256 3.60099 3.60500 3.61632 3.62051 3.62743 3.63280 3.63914 3.64447 3.65355 3.67304 3.73923 3.75573 3.77074 3.78366 3.79014 3.79206 3.79836 3.79997 3.81108 3.81614 3.82699 3.83434 3.84373 3.85258 3.85774 3.87650 4.81154 4.85187 4.86041 4.86810 4.89178 4.90176 4.90637 4.91723 4.92560 4.93384 4.94667 4.95895 4.98154 4.99901 5.04405 5.21885 5.25709 5.27042 5.27968 5.29366 5.30757 5.31810 5.32779 5.33626 5.35988 5.37902 5.40561 5.41148 5.41880 5.49710 5.52606 5.53646 5.54120 5.55133 5.55653 5.56692 5.57836 5.58229 5.60178 5.60791 5.61661 5.62727 5.63573 5.64388 5.79387 49.73997 49.75853 49.76383 49.77199 49.78109 49.79210 49.79756 49.80128 49.81471 49.82098 49.82997 49.83674 49.84972 49.85274 49.85605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.639968 0.396960 0.302645 -0.760966 0.444427 -0.688640 0.385681 0.309103 0.312835 -0.790046 0.414332 -0.627462 0.308829 -0.743692 0.323944 0.367710 -0.672944 0.470907 0.431442 -0.695196 0.426687 0.377483 -0.675085 0.316586 0.505306 -0.859284 0.518122 0.394394 -0.675659 0.331350 0.354762 -0.751740 0.383425 0.397539 -0.669963 0.316723 0.335676 -0.692476 0.366554 0.320451 -0.651811 0.342925 0.337415 0.354049 0.344508 0.402165 1.00000 -1.1582 -4.5707 -1.0220 4.8247 -13.5378 -45.1769 -91.7541 2.8462 12.8676 -3.8868 36.6184 4.9794 -41.5978 2.8462 12.8676 -3.8868 -193.5952 -41.4565 -10.1276 77.8956 -17.2780 -49.0375 1.2090 -45.8852 26.8747 1.3640 -512.5216 -2101.3734 -1237.0980 -36.0207 87.9510 161.3793 -10.0240 106.4888 -16.1853 -631.1486 -541.8954 -552.9519 18.4932 108.5006 -63.8082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF138 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5561638 RMSD=3.511e-09 Dipole=-1.7124608,0.358805,0.7360569 Quadrupole=5.9250621,16.4665445,-22.3916066,5.1329297,-10.037873,-20.7150987 PG=C01 [X(H31O15)] 0 2.2095457721 0.4909782503 1.734609302 0 -0.9925840537 1.1806960036 1.6747603427 0 -2.1872215166 -5.4767695113 1.1525984715 0 1.6004372044 -2.0292862685 1.3410690477 0 1.8672193232 -1.0834886905 1.5400543523 0 -3.3592464435 0.7433847883 -0.6253871455 0 -3.1462521042 0.5677546324 0.3187300262 0 2.0915391511 -2.5873846815 1.9545416103 0 -4.3200184967 0.7108296128 -0.6986195061 0 -0.2489902803 1.7594264494 1.4166122178 0 -0.5932015804 2.6779300648 1.4575530096 0 -2.0284873634 -4.8013240677 1.8206678992 0 -2.2080983654 -5.2118016487 2.6728759199 0 -2.3799901697 0.0006726574 1.8379828719 0 -2.8394190573 0.0066784504 2.6848014951 0 4.1569956382 0.4443591145 -1.2398231432 0 0.4524998651 -0.678165712 -2.3039157657 0 -0.4549507658 -1.055238559 -2.0231500069 0 0.5079624448 0.2410976745 -1.9154330589 0 2.2464099377 -2.0271530934 -1.345525393 0 3.1164632765 -1.5657953197 -1.4343323888 0 2.092846043 -2.1657820141 -0.3865920419 0 4.4094735916 -0.4788764793 -1.4266990367 0 5.183289818 -0.4696990968 -1.9972325273 0 1.2609857137 -1.294869931 -1.8954212558 0 -1.1499241882 -2.2777377099 1.1869285067 0 -1.4497758809 -3.1715578332 1.4537946619 0 -0.1731729588 -2.2494435182 1.3021845705 0 -1.4673719641 4.1089838248 0.9211254943 0 -1.5084350314 5.0414359343 1.1510303669 0 -1.721258831 4.0121696811 -0.0129818244 0 0.5073446364 1.7150035923 -1.1736023446 0 0.2336391651 1.6512404598 -0.2222701072 0 -0.1866899186 2.2770673867 -1.5687235976 0 3.2115818727 1.8968277675 -0.5974455175 0 3.6265498195 2.7644891277 -0.5446653852 0 2.3138209701 2.029844665 -0.9658847602 0 -1.9705565318 2.9670036973 -1.606527315 0 -2.5423349682 2.2179394324 -1.3315964433 0 -2.3607247144 3.3366237945 -2.4061099192 0 -1.7839407007 -1.525408008 -1.416774598 0 -2.4361884441 -0.8118956969 -1.3055543472 0 2.7543403583 0.9394225 1.0663900277 0 -1.623630277 -1.8916606448 -0.5222077463 0 1.4123370681 1.0441304431 1.8307605046 0 -1.9742515539 -0.8986171043 1.7259461075 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2095,.491,1.7346;-.9926,1.1807,1.6748;-2.1872,-5.4768,1.1526;1.6004,-2.0293,1.3411;1.8672,-1.0835,1.5401;-3.3592,.7434,-.6254;-3.1463,.5678,.3187;2.0915,-2.5874,1.9545;-4.32,.7108,-.6986;-.249,1.7594,1.4166;-.5932,2.6779,1.4576;-2.0285,-4.8013,1.8207;-2.2081,-5.2118,2.6729;-2.38,.0007,1.838;-2.8394,.0067,2.6848;4.157,.4444,-1.2398;.4525,-.6782,-2.3039;-.455,-1.0552,-2.0231;.508,.2411,-1.9154;2.2464,-2.0272,-1.3455;3.1165,-1.5658,-1.4343;2.0928,-2.1658,-.3866;4.4095,-.4789,-1.4267;5.1833,-.4697,-1.9972;1.261,-1.2949,-1.8954;-1.1499,-2.2777,1.1869;-1.4498,-3.1716,1.4538;-.1732,-2.2494,1.3022;-1.4674,4.109,.9211;-1.5084,5.0414,1.151;-1.7213,4.0122,-.013;.5073,1.715,-1.1736;.2336,1.6512,-.2223;-.1867,2.2771,-1.5687;3.2116,1.8968,-.5974;3.6265,2.7645,-.5447;2.3138,2.0298,-.9659;-1.9706,2.967,-1.6065;-2.5423,2.2179,-1.3316;-2.3607,3.3366,-2.4061;-1.7839,-1.5254,-1.4168;-2.4362,-.8119,-1.3056;2.7543,.9394,1.0664;-1.6236,-1.8917,-.5222;1.4123,1.0441,1.8308;-1.9743,-.8986,1.7259; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF138/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 14H2OH3O CONF138 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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 531 A 516 A 516 788 531 75 75 1445.3809772214 46 46 46 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) -0.0467152601 0.000000 3.276115 0.000000 7.435342 6.783927 0.000000 2.622522 4.139939 5.125136 0.000000 1.622956 3.650090 5.990787 1.002647 0.000000 6.053490 3.329116 6.574587 6.012746 5.944960 0.000000 5.540323 2.617786 6.176678 5.506438 5.417853 0.983651 0.000000 3.088465 4.877348 5.224888 0.963848 1.576015 6.889203 6.329711 0.000000 6.971667 4.114064 6.801633 6.835229 6.820055 0.964109 1.559871 7.682809 0.000000 2.784687 0.976986 7.495931 4.216685 3.546230 3.856915 3.319571 4.966106 4.706063 0.000000 3.565797 1.564735 8.314627 5.194565 4.495414 3.966372 3.502546 5.931136 4.733680 0.981736 0.000000 6.780619 6.072804 0.963193 4.591656 5.392363 6.204668 5.686143 4.679110 6.479333 6.809796 7.624378 0.000000 7.274450 6.583140 1.543336 5.138780 5.910539 6.904196 6.310737 5.088266 7.134756 7.349444 8.144493 0.962814 0.000000 4.616809 1.828659 5.523521 4.495716 4.393513 2.752954 1.793563 5.167804 3.271450 2.794983 3.241149 4.814876 5.281712 0.000000 5.160374 2.410249 5.730725 5.065875 4.965013 3.430788 2.450969 5.619323 3.759726 3.375019 3.699624 4.951891 5.256543 0.963438 0.000000 3.555557 5.962815 9.001807 4.394988 3.912175 7.547241 7.468718 4.864314 8.498451 5.310251 5.901614 8.668564 9.371008 7.238918 8.033932 0.000000 4.556730 4.623148 6.476281 4.053295 4.116045 4.400872 4.624025 4.946314 5.223334 4.502918 5.148351 6.337817 7.238860 5.063511 6.016065 4.014429 0.000000 4.859124 4.354652 5.712799 4.060955 4.253198 3.691032 3.919389 4.965291 4.451081 4.449351 5.105972 5.593220 6.511774 4.441742 5.383137 4.912478 1.021998 0.000000 4.034927 4.002996 7.026439 4.117396 3.942398 4.107532 4.295518 5.048240 5.001068 3.739094 4.304387 6.768903 7.626511 4.741962 5.694038 3.716612 0.999520 1.618423 0.000000 3.978640 5.468410 6.147972 2.763164 3.059552 6.294272 6.211610 3.350864 7.143740 5.309860 6.169153 5.999629 6.792067 5.970794 6.800416 3.125681 2.440572 2.949770 2.914096 0.000000 3.885230 5.839002 7.079336 3.196250 3.261933 6.922537 6.844477 3.684913 7.811886 5.523700 6.335126 6.894504 7.649410 6.585808 7.410295 2.271841 2.939517 3.655458 3.209454 0.988803 0.000000 3.401689 4.996796 5.625898 1.801641 2.221313 6.184302 5.951290 2.378793 7.035417 4.913553 5.837574 5.366886 6.093989 5.445046 6.203248 3.435339 2.929141 3.225352 3.262251 0.980996 1.582889 0.000000 3.971671 6.446352 8.668800 4.237334 3.953510 7.905001 7.825021 4.609926 8.840222 5.898788 6.581117 8.406919 9.110398 7.548837 8.347853 0.975209 4.057939 4.934630 3.997376 2.661314 1.689179 3.048645 0.000000 4.867515 7.372161 9.450747 5.139397 4.887275 8.736616 8.707540 5.446103 9.664001 6.792128 7.430408 9.238456 9.946360 8.493134 9.301195 1.569220 4.745302 5.668623 4.729758 3.387573 2.406253 3.875784 0.961449 0.000000 4.155255 4.894201 6.218428 3.336085 3.494953 5.207112 5.272151 4.145193 6.050023 4.751665 5.519383 6.076609 6.945951 5.373401 6.283772 3.441163 1.095829 1.737290 1.710743 1.345245 1.931010 1.930556 3.286110 4.009457 0.000000 4.387685 3.496212 3.363178 2.765859 3.264059 4.158458 3.582725 3.345474 4.747244 4.142841 4.994179 2.746268 3.454925 2.669848 3.211942 6.439125 4.160816 3.504582 4.326403 4.243961 5.057661 3.606114 6.401082 7.315565 4.034773 0.000000 5.184946 4.381776 2.438964 3.259032 3.920450 4.826578 4.260148 3.623937 5.286219 5.075222 5.911873 1.767948 2.494756 3.328054 3.680716 7.194881 4.894491 4.190182 5.179831 4.775735 5.636514 4.116889 7.062477 7.950295 4.699727 0.979818 0.000000 3.657082 3.546280 3.807151 1.787645 2.362040 4.777407 4.212243 2.380902 5.473825 4.011219 4.947684 3.197360 3.846464 3.196896 3.756406 5.698134 3.983006 3.544485 4.125507 3.593628 4.333314 2.827332 5.619819 6.537992 3.632176 0.983935 1.582086 0.000000 5.222207 3.060761 9.615531 6.875039 6.201963 4.159104 3.965075 7.653440 4.723200 2.692653 1.760637 8.973161 9.512852 4.307171 4.671400 7.052140 6.083058 6.030170 5.187346 7.522105 7.665693 7.331982 7.816525 8.585596 6.676714 6.400128 7.300023 6.499981 0.000000 5.905134 3.930103 10.540085 7.726339 7.004362 5.005438 4.836217 8.473745 5.484556 3.525382 2.552992 9.879210 10.389149 5.161473 5.428882 7.677656 6.963890 6.953754 6.042541 8.384307 8.469315 8.202286 8.493538 9.222979 7.556410 7.328037 8.218782 7.413683 0.961254 0.000000 5.559145 3.375897 9.571607 7.026116 6.422992 3.707155 3.742277 7.871639 4.257053 3.047321 2.283677 9.007460 9.619381 4.466778 4.957043 6.984861 5.654454 5.596690 4.775954 7.347890 7.519141 7.270080 7.730069 8.467419 6.371972 6.428775 7.336966 6.582859 0.972825 1.568314 0.000000 3.585167 3.263195 8.024556 4.640919 4.128529 4.024315 4.109988 5.550270 4.953525 2.698746 3.010217 7.606486 8.375539 4.510574 5.385767 3.865084 2.647239 3.053193 1.650064 4.130090 4.199895 4.265407 4.483724 5.226448 3.185645 4.925508 5.883198 4.723290 3.744133 4.531273 3.404510 0.000000 3.013269 2.307327 7.652409 4.225925 3.640483 3.727671 3.590305 5.114318 4.674086 1.711891 2.135313 7.136274 7.838705 3.714845 4.538649 4.229031 3.131658 3.323004 2.220486 4.340913 4.486545 4.248919 4.840004 5.669913 3.540401 4.397381 5.376101 4.207706 3.200202 4.051444 3.072363 0.991975 0.000000 4.454668 3.517340 8.457524 5.495944 5.017607 3.647901 3.904259 6.423910 4.504951 3.030522 3.079658 8.061254 8.840838 4.647385 5.503100 4.725950 3.111667 3.373830 2.178973 4.949354 5.069169 5.131533 5.360981 6.046902 3.867975 5.409962 6.357556 5.360186 3.345955 4.097048 2.790307 0.976586 1.543137 0.000000 2.901546 4.832264 9.304820 4.665619 3.906213 6.671356 6.559563 5.279706 7.625079 4.006353 4.394260 8.841427 9.518432 6.386892 7.138657 1.848275 4.141879 4.918413 3.433379 4.109599 3.563592 4.219103 2.786858 3.383413 3.959356 6.295532 7.185010 5.679500 5.393728 5.935005 5.398999 2.770905 3.011513 3.554745 0.000000 3.517363 5.363828 10.227365 5.535468 4.716803 7.272739 7.172304 6.102856 8.209091 4.458315 4.671474 9.737339 10.393118 7.028102 7.735873 2.479440 5.002142 5.782290 4.239351 5.050346 4.450063 5.165734 3.451141 3.872127 4.888643 7.158015 8.062232 6.556544 5.468478 5.867533 5.517105 3.350585 3.585402 3.978325 0.963234 0.000000 3.109928 4.315828 9.005366 4.723081 4.021446 5.827059 5.796580 5.467825 6.768978 3.509618 3.839772 8.560688 9.280613 5.831902 6.631485 2.446651 3.547980 4.278042 2.713371 4.075279 3.713799 4.241190 3.301180 3.942746 3.609187 5.931897 6.861057 5.444409 4.709676 5.306661 4.595596 1.845434 2.241308 2.584006 0.979498 1.562173 0.000000 5.896368 3.861887 8.885777 6.811992 6.405934 2.799210 3.293216 7.748101 3.381507 3.682581 3.371833 8.490933 9.233774 4.564144 5.285258 6.636648 4.432247 4.318457 3.697167 6.541600 6.815694 6.659202 7.253359 7.946137 5.356295 5.998679 6.878860 6.237188 2.818926 3.481515 1.921954 2.809790 2.916484 1.913014 5.386843 5.700541 4.432221 0.000000 5.913069 3.537765 8.093570 6.507275 6.212083 1.827673 2.410685 7.440607 2.414995 3.608644 3.433667 7.711736 8.446808 3.871545 4.594495 6.930732 4.278068 3.943236 3.681451 6.399460 6.808025 6.449415 7.457178 8.206811 5.207972 5.337873 6.164314 5.701512 3.131509 3.899297 2.373220 3.094907 3.042661 2.368288 5.809445 6.242845 4.873538 0.981639 0.000000 6.791953 4.813869 9.506335 7.650173 7.279088 3.300441 3.963388 8.598361 3.694476 4.643294 4.299524 9.176177 9.944595 5.398265 6.102054 7.225379 4.903388 4.802821 4.248813 7.149869 7.414692 7.361332 7.832807 8.459754 5.901553 6.774734 7.621359 7.052728 3.530597 4.035595 2.567555 3.517748 3.786872 2.559356 6.032817 6.296012 5.062934 0.963422 1.561735 0.000000 5.472200 4.184117 4.730494 4.394725 4.719015 2.873204 3.041249 5.245275 3.456616 4.601553 5.229500 4.612208 5.522196 3.643850 4.503804 6.261471 2.550785 1.534589 2.936328 4.062087 4.900602 4.062121 6.281219 7.070626 3.090927 2.783388 3.325905 3.242150 6.108385 7.056413 5.713084 3.976102 3.948236 4.127120 6.110503 6.959684 5.443783 4.500288 3.820349 4.995079 0.000000 5.702887 3.864802 5.278783 4.978052 5.166292 1.932242 2.246314 5.854990 2.497174 4.336557 4.817701 5.084784 5.936253 3.247345 4.093360 6.712121 3.059269 2.121194 3.185714 4.837890 5.605077 4.815564 6.854828 7.658457 3.774957 3.164749 3.762316 3.740065 5.487419 6.415374 5.045144 3.881626 3.790584 3.830300 6.303643 7.079991 5.545580 3.819356 3.031806 4.292683 0.973086 0.000000 0.971813 3.803652 8.099011 3.196900 2.259095 6.346376 5.959373 3.696821 7.294797 3.132899 3.792289 7.510030 8.064996 5.276169 5.897407 2.744294 4.390219 4.880930 3.798044 3.856929 3.558210 3.491565 3.311575 4.155864 3.999312 5.060428 5.892778 4.335297 5.281106 5.916497 5.535143 3.266203 2.919120 4.169266 1.973333 2.585946 2.348024 5.794845 5.953126 6.630891 5.730401 5.969491 0.000000 5.046130 3.829395 3.996951 3.726305 4.134259 3.156972 3.012354 4.518938 3.751611 4.356500 5.085508 3.757541 4.644728 3.118254 3.920044 6.275954 2.992887 2.078038 3.321660 3.958967 4.838042 3.729039 6.261981 7.108575 3.250059 1.815103 2.360709 2.358017 6.173764 7.133080 5.926555 4.239504 4.011429 4.531919 6.143092 7.017452 5.574816 4.990263 4.288116 5.606011 0.979842 1.561978 5.450257 0.000000 0.975071 2.413842 7.479229 3.117863 2.195038 5.375046 4.826376 3.696558 6.274452 1.855580 2.613574 6.782972 7.276909 3.933269 4.459050 4.161894 4.580736 4.769354 3.936588 4.496360 4.514044 3.960212 4.681177 5.582589 4.402075 4.244350 5.109386 3.693354 4.302730 4.997139 4.693407 3.208626 2.443941 3.953924 3.140153 3.674918 3.099279 5.191951 5.197861 6.119035 5.231176 5.300231 1.547966 4.834504 0.000000 4.408538 2.299964 4.618827 3.768945 3.850407 3.184831 2.346079 4.408497 3.737842 3.183930 3.843309 3.904233 4.422095 0.992924 1.577174 6.942014 4.709300 4.048275 4.551920 5.340554 6.028919 4.754977 7.132132 8.079383 4.872174 1.694706 2.348489 2.290893 5.097130 5.985962 5.215717 4.625658 3.895138 4.912759 6.332893 7.067036 5.848881 5.103765 4.402750 5.929630 3.210261 3.067719 5.115954 2.482593 3.905667 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7595,1.6033,-2.2351;.2928,-1.5796,-1.615;-5.9962,-.0331,.4045;-1.6252,2.071,-1.2491;-.7303,1.9237,-1.6765;-.3285,-3.2728,1.1832;-.6557,-3.1334,.2661;-2.117,2.655,-1.8373;-.6705,-4.1282,1.4675;1.1381,-1.0902,-1.6384;1.8381,-1.7644,-1.777;-5.503,-.2358,-.3976;-6.1542,-.3523,-1.0972;-1.2931,-2.4125,-1.2475;-1.6634,-2.9446,-1.9601;2.1523,3.7871,.2007;.1337,.9756,2.2346;-.5918,.2558,2.2336;.8832,.6209,1.6764;-.7112,3.0098,1.1837;.0283,3.6379,.993;-1.1353,2.7983,.3248;1.4538,4.3983,.4998;1.8754,5.1757,.8769;-.249,1.8988,1.785;-2.7588,-.3249,-.4588;-3.7377,-.2885,-.4802;-2.4259,.5412,-.7861;2.9662,-3.0453,-1.345;3.7349,-3.4726,-1.7329;3.0308,-3.1182,-.377;2.0234,-.0452,.6869;1.6273,-.3944,-.1528;2.3928,-.8445,1.1092;2.9727,2.2794,-.4849;3.8857,2.3166,-.7896;2.8776,1.4561,.0372;2.41,-2.735,1.401;1.4659,-3.0039,1.4034;2.8142,-3.13,2.1813;-1.6304,-.8554,2.0297;-1.2397,-1.741,1.9293;1.5237,2.0147,-1.7981;-2.1352,-.6841,1.2075;.9592,.6492,-2.2593;-1.9363,-1.6802,-1.0577; 0.2642500 0.2614811 0.1782120 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= 516 RedAO= T EigKep= 1.68D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 517 516 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55616381319 -1147.55616381 1 1.143868025667e+03 -5.587537709624e+03 1.850779258183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT12802S Tue Nov 5 11:54:47 2024 -19.26757 -19.26524 -19.26188 -19.25928 -19.25857 -19.25109 -19.24840 -19.24393 -19.24202 -19.23629 -19.23525 -19.23355 -19.23332 -19.22870 -19.22039 -1.17651 -1.16005 -1.15121 -1.14860 -1.14711 -1.14166 -1.13831 -1.13379 -1.13093 -1.12750 -1.12259 -1.11807 -1.11477 -1.11084 -1.10454 -0.68208 -0.67788 -0.67648 -0.67457 -0.67114 -0.66922 -0.66814 -0.66168 -0.65822 -0.65553 -0.65307 -0.65017 -0.64773 -0.64676 -0.64438 -0.63174 -0.56726 -0.56544 -0.55368 -0.54834 -0.53996 -0.53284 -0.52241 -0.52113 -0.51917 -0.51014 -0.50814 -0.49559 -0.49190 -0.48138 -0.47337 -0.46246 -0.45773 -0.45498 -0.45106 -0.44971 -0.44720 -0.44292 -0.44005 -0.43719 -0.43445 -0.43166 -0.43093 -0.42373 -0.41957 -0.12183 -0.09758 -0.09261 -0.07921 -0.06903 -0.06654 -0.05066 -0.04608 -0.04184 -0.02581 -0.01710 -0.01001 -0.00480 -0.00008 0.00123 0.00309 0.00905 0.01034 0.01815 0.02371 0.02599 0.03192 0.03950 0.04113 0.04211 0.04818 0.05204 0.05522 0.06487 0.06608 0.07077 0.07279 0.07632 0.07786 0.08404 0.09157 0.09679 0.09915 0.10569 0.10624 0.10793 0.11661 0.11789 0.12363 0.12512 0.13054 0.13270 0.13364 0.13952 0.14153 0.14460 0.14883 0.15130 0.15281 0.15337 0.15772 0.15893 0.16034 0.16411 0.16984 0.17376 0.17785 0.18459 0.18798 0.19178 0.19629 0.19852 0.20293 0.20761 0.21452 0.22271 0.22452 0.23282 0.24226 0.24623 0.25336 0.25474 0.26774 0.27714 0.28253 0.30446 0.31513 0.32211 0.32826 0.33839 0.34518 0.35300 0.35669 0.36660 0.37897 0.39095 0.40861 0.41287 0.41600 0.41907 0.42851 0.43504 0.43927 0.44800 0.45553 0.46250 0.46737 0.47142 0.47940 0.48450 0.49030 0.49318 0.50476 0.50701 0.51938 0.52763 0.53489 0.53762 0.55146 0.55157 0.55513 0.56907 0.57485 0.57846 0.59023 0.59566 0.61338 0.80331 0.80524 0.82130 0.83281 0.84295 0.84830 0.85776 0.86529 0.87244 0.88007 0.88550 0.89077 0.89836 0.90230 0.90788 0.91509 0.91922 0.92099 0.93329 0.93585 0.93804 0.94398 0.94772 0.95189 0.95311 0.95659 0.96061 0.96367 0.97048 0.97811 0.98290 0.99252 0.99531 0.99921 1.00250 1.01240 1.01715 1.01961 1.03041 1.03462 1.04156 1.05315 1.05997 1.06869 1.10493 1.11306 1.13251 1.13449 1.14091 1.15485 1.16481 1.16817 1.17156 1.17934 1.18424 1.19016 1.19846 1.20749 1.21841 1.22010 1.22679 1.23012 1.23677 1.24614 1.25296 1.25630 1.26238 1.27435 1.28026 1.28840 1.29456 1.31395 1.31552 1.32060 1.33511 1.34168 1.35938 1.37012 1.37758 1.38505 1.38877 1.39063 1.40208 1.41095 1.41563 1.42671 1.43624 1.44680 1.45478 1.45761 1.46815 1.47203 1.47756 1.49044 1.50000 1.50618 1.51689 1.52940 1.54186 1.55104 1.56501 1.56907 1.57622 1.58473 1.60182 1.61775 1.62264 1.63549 1.64634 1.65537 1.66207 1.66931 1.68243 1.69635 1.70427 1.71696 1.73069 1.74149 1.75153 1.78348 1.79808 1.85706 1.89884 1.91208 1.91449 1.91847 1.92219 1.92795 1.93644 1.96508 2.07069 2.08118 2.09519 2.10257 2.11872 2.13881 2.14693 2.15836 2.17174 2.18346 2.19198 2.19723 2.20520 2.21483 2.22288 2.23256 2.24920 2.25351 2.25552 2.27463 2.28399 2.30348 2.31337 2.34529 2.35793 2.36544 2.39183 2.41652 2.42644 2.43842 2.45357 2.48302 2.50900 2.51808 2.53178 2.53571 2.55191 2.57074 2.57399 2.58799 2.61151 2.63425 2.65127 2.65710 2.67470 2.67857 2.68840 2.69685 2.72423 2.73699 2.74906 2.76365 2.78373 2.81276 2.94548 2.94768 2.96052 2.96982 2.97293 2.97539 2.99103 2.99528 3.00132 3.00627 3.00727 3.01262 3.01378 3.02132 3.02637 3.03214 3.03886 3.04158 3.04534 3.05289 3.06050 3.06290 3.07724 3.09223 3.09873 3.10730 3.11630 3.16780 3.17409 3.17990 3.18255 3.19163 3.19501 3.20070 3.20517 3.20593 3.21425 3.21691 3.22007 3.23501 3.23519 3.24138 3.24810 3.25406 3.49237 3.56708 3.57195 3.58035 3.59256 3.60099 3.60500 3.61632 3.62051 3.62743 3.63280 3.63914 3.64447 3.65355 3.67304 3.73923 3.75573 3.77074 3.78366 3.79014 3.79206 3.79836 3.79997 3.81108 3.81614 3.82699 3.83434 3.84373 3.85258 3.85774 3.87650 4.81154 4.85187 4.86041 4.86810 4.89178 4.90176 4.90637 4.91723 4.92560 4.93384 4.94667 4.95895 4.98154 4.99901 5.04405 5.21885 5.25709 5.27042 5.27968 5.29366 5.30757 5.31810 5.32779 5.33626 5.35988 5.37902 5.40561 5.41148 5.41880 5.49710 5.52606 5.53646 5.54120 5.55133 5.55653 5.56692 5.57836 5.58229 5.60178 5.60791 5.61661 5.62727 5.63573 5.64388 5.79387 49.73997 49.75853 49.76383 49.77199 49.78109 49.79210 49.79756 49.80128 49.81471 49.82098 49.82997 49.83674 49.84972 49.85274 49.85605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.639968 0.396960 0.302645 -0.760966 0.444427 -0.688640 0.385681 0.309103 0.312835 -0.790046 0.414332 -0.627462 0.308829 -0.743692 0.323944 0.367710 -0.672944 0.470907 0.431442 -0.695196 0.426687 0.377483 -0.675085 0.316586 0.505306 -0.859284 0.518122 0.394394 -0.675659 0.331350 0.354762 -0.751740 0.383425 0.397539 -0.669963 0.316723 0.335676 -0.692476 0.366554 0.320451 -0.651811 0.342925 0.337415 0.354049 0.344508 0.402165 1.00000 -1.1582 -4.5707 -1.0220 4.8247 -13.5378 -45.1769 -91.7541 2.8462 12.8676 -3.8868 36.6184 4.9794 -41.5978 2.8462 12.8676 -3.8868 -193.5952 -41.4565 -10.1276 77.8956 -17.2780 -49.0375 1.2090 -45.8852 26.8747 1.3640 -512.5216 -2101.3734 -1237.0980 -36.0207 87.9510 161.3793 -10.0240 106.4888 -16.1853 -631.1486 -541.8954 -552.9519 18.4932 108.5006 -63.8082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF138 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5561638 RMSD=3.511e-09 Dipole=-1.7124608,0.358805,0.7360569 Quadrupole=5.9250621,16.4665445,-22.3916066,5.1329297,-10.037873,-20.7150987 PG=C01 [X(H31O15)] 0 2.2095457721 0.4909782503 1.734609302 0 -0.9925840537 1.1806960036 1.6747603427 0 -2.1872215166 -5.4767695113 1.1525984715 0 1.6004372044 -2.0292862685 1.3410690477 0 1.8672193232 -1.0834886905 1.5400543523 0 -3.3592464435 0.7433847883 -0.6253871455 0 -3.1462521042 0.5677546324 0.3187300262 0 2.0915391511 -2.5873846815 1.9545416103 0 -4.3200184967 0.7108296128 -0.6986195061 0 -0.2489902803 1.7594264494 1.4166122178 0 -0.5932015804 2.6779300648 1.4575530096 0 -2.0284873634 -4.8013240677 1.8206678992 0 -2.2080983654 -5.2118016487 2.6728759199 0 -2.3799901697 0.0006726574 1.8379828719 0 -2.8394190573 0.0066784504 2.6848014951 0 4.1569956382 0.4443591145 -1.2398231432 0 0.4524998651 -0.678165712 -2.3039157657 0 -0.4549507658 -1.055238559 -2.0231500069 0 0.5079624448 0.2410976745 -1.9154330589 0 2.2464099377 -2.0271530934 -1.345525393 0 3.1164632765 -1.5657953197 -1.4343323888 0 2.092846043 -2.1657820141 -0.3865920419 0 4.4094735916 -0.4788764793 -1.4266990367 0 5.183289818 -0.4696990968 -1.9972325273 0 1.2609857137 -1.294869931 -1.8954212558 0 -1.1499241882 -2.2777377099 1.1869285067 0 -1.4497758809 -3.1715578332 1.4537946619 0 -0.1731729588 -2.2494435182 1.3021845705 0 -1.4673719641 4.1089838248 0.9211254943 0 -1.5084350314 5.0414359343 1.1510303669 0 -1.721258831 4.0121696811 -0.0129818244 0 0.5073446364 1.7150035923 -1.1736023446 0 0.2336391651 1.6512404598 -0.2222701072 0 -0.1866899186 2.2770673867 -1.5687235976 0 3.2115818727 1.8968277675 -0.5974455175 0 3.6265498195 2.7644891277 -0.5446653852 0 2.3138209701 2.029844665 -0.9658847602 0 -1.9705565318 2.9670036973 -1.606527315 0 -2.5423349682 2.2179394324 -1.3315964433 0 -2.3607247144 3.3366237945 -2.4061099192 0 -1.7839407007 -1.525408008 -1.416774598 0 -2.4361884441 -0.8118956969 -1.3055543472 0 2.7543403583 0.9394225 1.0663900277 0 -1.623630277 -1.8916606448 -0.5222077463 0 1.4123370681 1.0441304431 1.8307605046 0 -1.9742515539 -0.8986171043 1.7259461075 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2095,.491,1.7346;-.9926,1.1807,1.6748;-2.1872,-5.4768,1.1526;1.6004,-2.0293,1.3411;1.8672,-1.0835,1.5401;-3.3592,.7434,-.6254;-3.1463,.5678,.3187;2.0915,-2.5874,1.9545;-4.32,.7108,-.6986;-.249,1.7594,1.4166;-.5932,2.6779,1.4576;-2.0285,-4.8013,1.8207;-2.2081,-5.2118,2.6729;-2.38,.0007,1.838;-2.8394,.0067,2.6848;4.157,.4444,-1.2398;.4525,-.6782,-2.3039;-.455,-1.0552,-2.0231;.508,.2411,-1.9154;2.2464,-2.0272,-1.3455;3.1165,-1.5658,-1.4343;2.0928,-2.1658,-.3866;4.4095,-.4789,-1.4267;5.1833,-.4697,-1.9972;1.261,-1.2949,-1.8954;-1.1499,-2.2777,1.1869;-1.4498,-3.1716,1.4538;-.1732,-2.2494,1.3022;-1.4674,4.109,.9211;-1.5084,5.0414,1.151;-1.7213,4.0122,-.013;.5073,1.715,-1.1736;.2336,1.6512,-.2223;-.1867,2.2771,-1.5687;3.2116,1.8968,-.5974;3.6265,2.7645,-.5447;2.3138,2.0298,-.9659;-1.9706,2.967,-1.6065;-2.5423,2.2179,-1.3316;-2.3607,3.3366,-2.4061;-1.7839,-1.5254,-1.4168;-2.4362,-.8119,-1.3056;2.7543,.9394,1.0664;-1.6236,-1.8917,-.5222;1.4123,1.0441,1.8308;-1.9743,-.8986,1.7259; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF138/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF138 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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 954 A 864 A 864 1211 954 75 75 1445.3809772214 46 46 46 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) -0.0467152601 0.000000 3.276115 0.000000 7.435342 6.783927 0.000000 2.622522 4.139939 5.125136 0.000000 1.622956 3.650090 5.990787 1.002647 0.000000 6.053490 3.329116 6.574587 6.012746 5.944960 0.000000 5.540323 2.617786 6.176678 5.506438 5.417853 0.983651 0.000000 3.088465 4.877348 5.224888 0.963848 1.576015 6.889203 6.329711 0.000000 6.971667 4.114064 6.801633 6.835229 6.820055 0.964109 1.559871 7.682809 0.000000 2.784687 0.976986 7.495931 4.216685 3.546230 3.856915 3.319571 4.966106 4.706063 0.000000 3.565797 1.564735 8.314627 5.194565 4.495414 3.966372 3.502546 5.931136 4.733680 0.981736 0.000000 6.780619 6.072804 0.963193 4.591656 5.392363 6.204668 5.686143 4.679110 6.479333 6.809796 7.624378 0.000000 7.274450 6.583140 1.543336 5.138780 5.910539 6.904196 6.310737 5.088266 7.134756 7.349444 8.144493 0.962814 0.000000 4.616809 1.828659 5.523521 4.495716 4.393513 2.752954 1.793563 5.167804 3.271450 2.794983 3.241149 4.814876 5.281712 0.000000 5.160374 2.410249 5.730725 5.065875 4.965013 3.430788 2.450969 5.619323 3.759726 3.375019 3.699624 4.951891 5.256543 0.963438 0.000000 3.555557 5.962815 9.001807 4.394988 3.912175 7.547241 7.468718 4.864314 8.498451 5.310251 5.901614 8.668564 9.371008 7.238918 8.033932 0.000000 4.556730 4.623148 6.476281 4.053295 4.116045 4.400872 4.624025 4.946314 5.223334 4.502918 5.148351 6.337817 7.238860 5.063511 6.016065 4.014429 0.000000 4.859124 4.354652 5.712799 4.060955 4.253198 3.691032 3.919389 4.965291 4.451081 4.449351 5.105972 5.593220 6.511774 4.441742 5.383137 4.912478 1.021998 0.000000 4.034927 4.002996 7.026439 4.117396 3.942398 4.107532 4.295518 5.048240 5.001068 3.739094 4.304387 6.768903 7.626511 4.741962 5.694038 3.716612 0.999520 1.618423 0.000000 3.978640 5.468410 6.147972 2.763164 3.059552 6.294272 6.211610 3.350864 7.143740 5.309860 6.169153 5.999629 6.792067 5.970794 6.800416 3.125681 2.440572 2.949770 2.914096 0.000000 3.885230 5.839002 7.079336 3.196250 3.261933 6.922537 6.844477 3.684913 7.811886 5.523700 6.335126 6.894504 7.649410 6.585808 7.410295 2.271841 2.939517 3.655458 3.209454 0.988803 0.000000 3.401689 4.996796 5.625898 1.801641 2.221313 6.184302 5.951290 2.378793 7.035417 4.913553 5.837574 5.366886 6.093989 5.445046 6.203248 3.435339 2.929141 3.225352 3.262251 0.980996 1.582889 0.000000 3.971671 6.446352 8.668800 4.237334 3.953510 7.905001 7.825021 4.609926 8.840222 5.898788 6.581117 8.406919 9.110398 7.548837 8.347853 0.975209 4.057939 4.934630 3.997376 2.661314 1.689179 3.048645 0.000000 4.867515 7.372161 9.450747 5.139397 4.887275 8.736616 8.707540 5.446103 9.664001 6.792128 7.430408 9.238456 9.946360 8.493134 9.301195 1.569220 4.745302 5.668623 4.729758 3.387573 2.406253 3.875784 0.961449 0.000000 4.155255 4.894201 6.218428 3.336085 3.494953 5.207112 5.272151 4.145193 6.050023 4.751665 5.519383 6.076609 6.945951 5.373401 6.283772 3.441163 1.095829 1.737290 1.710743 1.345245 1.931010 1.930556 3.286110 4.009457 0.000000 4.387685 3.496212 3.363178 2.765859 3.264059 4.158458 3.582725 3.345474 4.747244 4.142841 4.994179 2.746268 3.454925 2.669848 3.211942 6.439125 4.160816 3.504582 4.326403 4.243961 5.057661 3.606114 6.401082 7.315565 4.034773 0.000000 5.184946 4.381776 2.438964 3.259032 3.920450 4.826578 4.260148 3.623937 5.286219 5.075222 5.911873 1.767948 2.494756 3.328054 3.680716 7.194881 4.894491 4.190182 5.179831 4.775735 5.636514 4.116889 7.062477 7.950295 4.699727 0.979818 0.000000 3.657082 3.546280 3.807151 1.787645 2.362040 4.777407 4.212243 2.380902 5.473825 4.011219 4.947684 3.197360 3.846464 3.196896 3.756406 5.698134 3.983006 3.544485 4.125507 3.593628 4.333314 2.827332 5.619819 6.537992 3.632176 0.983935 1.582086 0.000000 5.222207 3.060761 9.615531 6.875039 6.201963 4.159104 3.965075 7.653440 4.723200 2.692653 1.760637 8.973161 9.512852 4.307171 4.671400 7.052140 6.083058 6.030170 5.187346 7.522105 7.665693 7.331982 7.816525 8.585596 6.676714 6.400128 7.300023 6.499981 0.000000 5.905134 3.930103 10.540085 7.726339 7.004362 5.005438 4.836217 8.473745 5.484556 3.525382 2.552992 9.879210 10.389149 5.161473 5.428882 7.677656 6.963890 6.953754 6.042541 8.384307 8.469315 8.202286 8.493538 9.222979 7.556410 7.328037 8.218782 7.413683 0.961254 0.000000 5.559145 3.375897 9.571607 7.026116 6.422992 3.707155 3.742277 7.871639 4.257053 3.047321 2.283677 9.007460 9.619381 4.466778 4.957043 6.984861 5.654454 5.596690 4.775954 7.347890 7.519141 7.270080 7.730069 8.467419 6.371972 6.428775 7.336966 6.582859 0.972825 1.568314 0.000000 3.585167 3.263195 8.024556 4.640919 4.128529 4.024315 4.109988 5.550270 4.953525 2.698746 3.010217 7.606486 8.375539 4.510574 5.385767 3.865084 2.647239 3.053193 1.650064 4.130090 4.199895 4.265407 4.483724 5.226448 3.185645 4.925508 5.883198 4.723290 3.744133 4.531273 3.404510 0.000000 3.013269 2.307327 7.652409 4.225925 3.640483 3.727671 3.590305 5.114318 4.674086 1.711891 2.135313 7.136274 7.838705 3.714845 4.538649 4.229031 3.131658 3.323004 2.220486 4.340913 4.486545 4.248919 4.840004 5.669913 3.540401 4.397381 5.376101 4.207706 3.200202 4.051444 3.072363 0.991975 0.000000 4.454668 3.517340 8.457524 5.495944 5.017607 3.647901 3.904259 6.423910 4.504951 3.030522 3.079658 8.061254 8.840838 4.647385 5.503100 4.725950 3.111667 3.373830 2.178973 4.949354 5.069169 5.131533 5.360981 6.046902 3.867975 5.409962 6.357556 5.360186 3.345955 4.097048 2.790307 0.976586 1.543137 0.000000 2.901546 4.832264 9.304820 4.665619 3.906213 6.671356 6.559563 5.279706 7.625079 4.006353 4.394260 8.841427 9.518432 6.386892 7.138657 1.848275 4.141879 4.918413 3.433379 4.109599 3.563592 4.219103 2.786858 3.383413 3.959356 6.295532 7.185010 5.679500 5.393728 5.935005 5.398999 2.770905 3.011513 3.554745 0.000000 3.517363 5.363828 10.227365 5.535468 4.716803 7.272739 7.172304 6.102856 8.209091 4.458315 4.671474 9.737339 10.393118 7.028102 7.735873 2.479440 5.002142 5.782290 4.239351 5.050346 4.450063 5.165734 3.451141 3.872127 4.888643 7.158015 8.062232 6.556544 5.468478 5.867533 5.517105 3.350585 3.585402 3.978325 0.963234 0.000000 3.109928 4.315828 9.005366 4.723081 4.021446 5.827059 5.796580 5.467825 6.768978 3.509618 3.839772 8.560688 9.280613 5.831902 6.631485 2.446651 3.547980 4.278042 2.713371 4.075279 3.713799 4.241190 3.301180 3.942746 3.609187 5.931897 6.861057 5.444409 4.709676 5.306661 4.595596 1.845434 2.241308 2.584006 0.979498 1.562173 0.000000 5.896368 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4.618827 3.768945 3.850407 3.184831 2.346079 4.408497 3.737842 3.183930 3.843309 3.904233 4.422095 0.992924 1.577174 6.942014 4.709300 4.048275 4.551920 5.340554 6.028919 4.754977 7.132132 8.079383 4.872174 1.694706 2.348489 2.290893 5.097130 5.985962 5.215717 4.625658 3.895138 4.912759 6.332893 7.067036 5.848881 5.103765 4.402750 5.929630 3.210261 3.067719 5.115954 2.482593 3.905667 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7595,1.6033,-2.2351;.2928,-1.5796,-1.615;-5.9962,-.0331,.4045;-1.6252,2.071,-1.2491;-.7303,1.9237,-1.6765;-.3285,-3.2728,1.1832;-.6557,-3.1334,.2661;-2.117,2.655,-1.8373;-.6705,-4.1282,1.4675;1.1381,-1.0902,-1.6384;1.8381,-1.7644,-1.777;-5.503,-.2358,-.3976;-6.1542,-.3523,-1.0972;-1.2931,-2.4125,-1.2475;-1.6634,-2.9446,-1.9601;2.1523,3.7871,.2007;.1337,.9756,2.2346;-.5918,.2558,2.2336;.8832,.6209,1.6764;-.7112,3.0098,1.1837;.0283,3.6379,.993;-1.1353,2.7983,.3248;1.4538,4.3983,.4998;1.8754,5.1757,.8769;-.249,1.8988,1.785;-2.7588,-.3249,-.4588;-3.7377,-.2885,-.4802;-2.4259,.5412,-.7861;2.9662,-3.0453,-1.345;3.7349,-3.4726,-1.7329;3.0308,-3.1182,-.377;2.0234,-.0452,.6869;1.6273,-.3944,-.1528;2.3928,-.8445,1.1092;2.9727,2.2794,-.4849;3.8857,2.3166,-.7896;2.8776,1.4561,.0372;2.41,-2.735,1.401;1.4659,-3.0039,1.4034;2.8142,-3.13,2.1813;-1.6304,-.8554,2.0297;-1.2397,-1.741,1.9293;1.5237,2.0147,-1.7981;-2.1352,-.6841,1.2075;.9592,.6492,-2.2593;-1.9363,-1.6802,-1.0577; 0.2642500 0.2614811 0.1782120 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= 864 RedAO= T EigKep= 8.25D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 907 900 901 901 907 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56891965192 -1147.59903166204 -0.030112010123 -1147.59917471939 -0.000143057355 -1147.59925518823 -0.000080468837 -1147.59927254056 -0.000017352331 -1147.59927289551 -0.000000354945 -1147.59927297364 -0.000000078133 -1147.59927297850 -0.000000004864 -1147.59927297856 -0.000000000061 -1147.59927298 9 1.143753611872e+03 -5.587602158565e+03 1.850915011754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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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5.71604 5.72205 5.72947 5.74478 5.74925 5.75720 5.78127 5.79796 5.82230 5.82691 5.88068 6.57365 6.71755 6.79913 6.82603 6.83948 6.84327 6.85583 6.85714 6.86031 6.87348 6.87662 6.88128 6.88861 6.89010 6.89734 6.90453 6.91821 6.92880 6.93401 6.93556 6.93723 6.95653 6.96287 6.96882 6.97108 6.99296 7.00969 7.01661 7.03533 7.04572 7.07122 14.20582 14.22206 14.22840 14.24805 14.25439 14.25593 14.25750 14.26087 14.27204 14.27592 14.28207 14.28602 14.29301 14.29512 14.30134 14.30312 14.30567 14.30806 14.31074 14.31275 14.32119 14.32334 14.32771 14.33058 14.33350 14.33695 14.34302 14.34511 14.34942 14.36004 14.36666 14.36789 14.37093 14.37536 14.37654 14.37887 14.38327 14.38678 14.39074 14.39832 14.40435 14.41746 14.42647 14.44263 14.45947 14.54860 14.54905 14.55433 14.55740 14.55994 14.56037 14.57032 14.57322 14.58788 14.58954 14.59071 14.59314 14.59602 14.60039 14.69913 14.82619 14.91490 14.92018 14.92556 14.92563 14.93945 14.94156 14.94611 14.95634 14.95941 14.97159 14.97601 14.97764 14.98237 14.99228 49.85640 49.87340 49.88839 49.89283 49.90467 49.91446 49.91950 49.92705 49.93279 49.94807 49.96305 49.97080 49.98189 50.00894 50.02133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.667697 0.407120 0.246553 -0.804134 0.534008 -0.681132 0.414653 0.272724 0.271430 -0.817490 0.398241 -0.508539 0.252895 -0.749881 0.277595 0.371181 -0.867578 0.549961 0.530636 -0.772072 0.437774 0.398669 -0.626779 0.252753 0.634722 -0.875664 0.477794 0.425097 -0.604657 0.261509 0.341397 -0.866908 0.535456 0.357696 -0.638213 0.272490 0.367962 -0.651043 0.397601 0.283450 -0.718305 0.339706 0.323543 0.399647 0.347161 0.468670 1.00000 -1.2345 -4.2819 -0.9172 4.5497 -15.1962 -45.1822 -90.3045 2.6395 12.2259 -3.6816 35.0314 5.0454 -40.0769 2.6395 12.2259 -3.6816 -187.9039 -36.5969 -8.5163 75.1090 -16.6630 -47.6698 0.8479 -44.3955 25.8176 0.9195 -589.5665 -2101.4271 -1221.2671 -34.7095 85.5577 157.6093 -7.3719 100.9215 -15.2675 -640.8355 -539.3151 -547.8296 17.4858 103.2225 -63.5316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF138 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.599273 RMSD=6.977e-09 Dipole=-1.627946,0.2800406,0.689491 Quadrupole=5.7927317,15.845163,-21.6378948,4.79904,-9.6598407,-19.7818903 PG=C01 [X(H31O15)] 0 2.2095457721 0.4909782503 1.734609302 0 -0.9925840537 1.1806960036 1.6747603427 0 -2.1872215166 -5.4767695113 1.1525984715 0 1.6004372044 -2.0292862685 1.3410690477 0 1.8672193232 -1.0834886905 1.5400543523 0 -3.3592464435 0.7433847883 -0.6253871455 0 -3.1462521042 0.5677546324 0.3187300262 0 2.0915391511 -2.5873846815 1.9545416103 0 -4.3200184967 0.7108296128 -0.6986195061 0 -0.2489902803 1.7594264494 1.4166122178 0 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-1.5687235976 0 3.2115818727 1.8968277675 -0.5974455175 0 3.6265498195 2.7644891277 -0.5446653852 0 2.3138209701 2.029844665 -0.9658847602 0 -1.9705565318 2.9670036973 -1.606527315 0 -2.5423349682 2.2179394324 -1.3315964433 0 -2.3607247144 3.3366237945 -2.4061099192 0 -1.7839407007 -1.525408008 -1.416774598 0 -2.4361884441 -0.8118956969 -1.3055543472 0 2.7543403583 0.9394225 1.0663900277 0 -1.623630277 -1.8916606448 -0.5222077463 0 1.4123370681 1.0441304431 1.8307605046 0 -1.9742515539 -0.8986171043 1.7259461075