Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF178 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1704,-1.1163,-4.0988;.8092,-3.4448,-.3755;1.0609,-1.4159,-1.0795;-1.5121,1.3808,-2.185;-1.6655,.4584,-1.8978;1.1013,1.4196,-3.06;1.1612,.5299,-3.4731;-.5897,1.3949,-2.5213;1.5295,1.3085,-2.2055;.8586,-4.0937,.3589;1.8,-4.1849,.5351;.6739,-2.1625,-1.5852;-.2876,-1.9531,-1.5618;.6544,2.0075,3.1299;.9447,2.5048,2.3392;-.2782,1.7974,2.9274;-.0578,-2.5004,2.407;.2808,-3.0851,1.6961;.5963,-1.7827,2.4754;1.7305,-.3295,2.4621;2.6444,-.3683,2.7616;1.3641,.5322,2.7939;-1.3995,2.8739,-.0299;-1.4699,2.3221,-.8589;-1.9678,3.639,-.1642;1.3739,.1114,-.1727;1.5684,-.0751,.7755;.4581,.4117,-.1716;-1.8803,1.3823,2.1468;-2.653,1.7187,2.6119;-1.7891,1.9455,1.3414;-2.1696,-1.2351,1.2651;-2.0905,-.3111,1.5735;-1.4076,-1.7068,1.6757;1.2804,3.1736,.6427;.345,3.1707,.3579;1.6265,2.3507,.2782;-1.8702,-1.2426,-1.339;-2.6194,-1.7187,-1.7108;.3242,-1.1802,-4.5525;-2.005,-1.2426,-.3488;1.0206,-1.5698,-3.2427; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520715/Gau-2687124.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520715/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF178/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF178 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 11 18 13 42 38 15 16 22 35 29 18 19 34 20 21 22 27 24 25 31 36 27 28 30 31 33 33 34 41 36 37 39 41 1.7611 0.9624 0.9803 0.9813 1.7681 0.9813 1.8036 0.9783 0.9819 1.6267 1.8021 0.9828 1.7748 0.9623 0.962 1.7718 0.9843 1.7941 1.7491 0.9781 0.9772 1.6713 1.8543 1.8299 0.9807 0.9734 1.7282 1.8435 0.9625 0.9934 1.7134 0.9983 0.9625 1.7012 1.8116 0.9857 0.9637 0.9626 0.987 1.8001 0.9773 0.9858 1.6223 0.9778 0.9643 0.9624 0.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 40 5 5 8 7 7 8 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 24 25 25 31 3 3 27 16 16 16 30 30 31 33 33 34 15 15 36 5 5 5 13 13 39 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 24 24 8 9 9 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 36 31 36 36 27 28 28 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 103.0001 96.9691 104.2762 105.1531 108.0809 104.2753 99.9694 103.981 98.7971 104.42 99.9004 103.5834 99.7303 102.2831 148.9715 102.193 98.5428 98.076 103.0041 99.2243 100.0075 104.9808 103.689 102.4727 123.3764 117.0299 93.778 106.3365 113.7095 99.506 106.374 110.5854 109.6464 114.2706 117.9202 97.8915 110.95 95.7124 104.2048 114.6716 97.9133 116.8399 105.6096 112.8858 106.7235 104.9769 108.0623 109.4906 95.2884 95.9106 103.3406 103.9552 115.8265 108.8208 117.0096 104.3706 106.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.7001 178.7097 175.7747 178.8998 171.2669 169.6075 167.2091 177.4898 175.5637 171.7172 177.2621 181.3712 175.5699 179.0393 180.0629 176.8557 178.6552 172.2205 181.4744 173.9294 177.6713 183.1427 182.104 190.0453 173.2428 184.0969 179.5445 175.5967 179.2356 178.5098 173.573 173.2381 178.0383 181.2601 189.8041 181.4101 183.2875 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 40 40 42 42 7 7 7 40 40 40 5 5 24 24 5 5 5 8 8 8 8 8 8 24 24 24 11 11 11 18 18 18 2 2 11 11 2 2 13 13 42 42 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 16 16 22 22 18 18 18 34 34 34 18 18 19 19 19 19 21 21 22 22 24 24 24 25 25 25 36 36 36 24 24 25 25 31 31 16 16 30 30 31 31 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 12 12 12 12 12 12 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 12 12 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 8 9 8 9 2 3 13 2 3 13 7 9 7 9 25 31 36 25 31 36 13 39 41 13 39 41 3 13 42 3 13 42 19 34 19 34 27 28 27 28 27 28 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 36 37 36 37 21 22 27 21 22 27 33 41 33 41 3 28 3 28 3 28 16 30 33 16 30 33 16 30 33 15 37 15 37 15 37 34 41 34 41 34 41 5 13 39 5 13 39 41.6769 142.4238 -64.2646 36.4823 -150.2112 -25.6703 77.4435 105.9215 -129.5375 -26.4237 36.3468 -69.5146 149.3484 43.4869 -131.7996 -6.3508 99.4543 117.232 -117.3192 -11.5142 4.7124 -125.0893 115.0656 -105.4106 124.7877 4.9426 -62.1706 -166.479 62.4553 43.8226 -60.4857 168.4486 -62.4691 44.1223 45.0013 151.5926 -1.7613 -107.5896 101.7094 -4.1189 -159.5704 94.6013 152.237 -78.1144 40.0325 51.1454 -179.206 -61.0591 -48.1028 81.5458 -160.3073 -126.9055 86.7995 -30.4456 -22.5755 -168.8704 73.8845 -117.559 -7.1116 103.7154 142.4262 -107.1264 3.7005 9.2707 -94.2613 110.0456 6.5135 -69.6916 153.1428 51.5208 -176.4078 46.4267 -55.1953 -138.5562 -23.0652 -29.5591 85.932 -31.2252 69.2306 98.4824 -161.0619 -149.0578 -48.602 123.7813 -118.3125 4.3809 -114.3641 3.542 126.2354 10.5079 128.4141 -108.8925 -125.2438 -29.1774 110.7624 -153.1712 -11.4702 84.5962 12.6149 -103.5636 -123.4957 120.3258 120.5503 4.3718 -2.3395 107.6112 -128.1672 -115.7612 -5.8105 118.4111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1292.9421016729 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00131 0.00226 0.00258 0.00291 0.00301 0.00322 0.00370 0.00391 0.00447 0.00459 0.00539 0.00556 0.00565 0.00677 0.00726 0.00768 0.00859 0.01061 0.01296 0.01418 0.01487 0.01645 0.01789 0.01945 0.02229 0.02466 0.02684 0.02947 0.03076 0.03145 0.03167 0.03455 0.03643 0.03751 0.03778 0.03976 0.04088 0.04148 0.04257 0.04267 0.04468 0.04506 0.04616 0.04802 0.04921 0.04980 0.05069 0.05151 0.05233 0.05364 0.05404 0.05624 0.05631 0.05669 0.05793 0.05814 0.05946 0.05986 0.06031 0.06114 0.06149 0.06343 0.06352 0.06561 0.06668 0.06701 0.06795 0.06893 0.06923 0.06974 0.07018 0.07109 0.07341 0.07514 0.07579 0.07746 0.07918 0.08072 0.08198 0.08289 0.08567 0.08794 0.08855 0.09089 0.09314 0.09970 0.10121 0.10670 0.11358 0.13213 0.16365 0.41611 0.42852 0.42963 0.45509 0.46371 0.47313 0.47812 0.48471 0.48904 0.48997 0.49341 0.49543 0.50055 0.50367 0.50587 0.50753 0.51210 0.51430 0.51747 0.53471 0.54765 0.54928 0.54946 0.54955 0.54985 0.55033 0.55937 0.56190 -8.89410135e-08 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 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 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 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-0.16034 2.08284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001700 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.447709e-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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 11 18 13 42 38 15 16 22 35 29 18 19 34 20 21 22 27 24 25 31 36 27 28 30 31 33 33 34 41 36 37 39 41 1.8431 0.9651 0.9836 0.9841 1.7814 0.9808 1.8505 0.9801 0.982 1.7116 1.8182 0.9799 1.8205 0.9725 0.9649 1.8068 0.9829 1.7951 1.8041 0.9804 0.9792 1.7441 1.8675 1.8483 0.9813 0.977 1.7797 1.8326 0.965 0.9898 1.7731 0.9923 0.965 1.7509 1.8373 0.985 0.9679 0.9655 0.9862 1.8041 0.9803 0.9846 1.6972 0.9796 0.9729 0.965 0.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 40 5 5 8 7 7 8 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 24 25 25 31 3 3 27 16 16 16 30 30 31 33 33 34 15 15 36 5 5 5 13 13 39 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 24 24 8 9 9 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 36 31 36 36 27 28 28 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 109.3268 90.5294 105.0853 105.0573 109.0768 103.3235 101.7577 104.2039 92.9245 105.2546 99.8424 111.244 99.2018 104.2829 141.6555 102.2883 100.5583 103.1486 102.6742 98.2187 103.0451 105.6108 104.6594 102.7652 124.9925 118.4292 85.626 106.6326 119.9084 96.6839 106.3763 112.1281 105.474 117.5066 121.2335 93.4078 111.48 94.5372 104.539 117.7196 100.5555 112.1216 105.7982 112.3363 106.7896 105.6731 112.1637 111.9842 97.1247 92.5034 102.7789 99.0323 118.4791 107.6185 121.4023 102.4009 106.2906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4493 178.8315 170.526 176.6723 169.8156 167.8813 166.79 176.6218 177.547 168.844 175.7239 184.8004 173.5577 179.2187 179.9861 172.6017 177.7642 173.9077 183.8035 170.2604 176.8623 182.7035 185.4014 192.5718 172.0416 186.6228 175.8308 173.3537 179.5267 176.1688 169.3427 174.5246 180.3518 179.2699 190.4541 183.3526 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 40 40 42 42 7 7 7 40 40 40 5 5 24 24 5 5 5 8 8 8 8 8 8 24 24 24 11 11 11 18 18 18 2 2 11 11 2 2 13 13 42 42 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 16 16 22 22 18 18 18 34 34 34 18 18 19 19 19 19 21 21 22 22 24 24 24 25 25 25 36 36 36 24 24 25 25 31 31 16 16 30 30 31 31 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 6 6 6 6 12 12 12 12 12 12 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 12 12 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 8 9 8 9 2 3 13 2 3 13 7 9 7 9 25 31 36 25 31 36 13 39 41 13 39 41 3 13 42 3 13 42 19 34 19 34 27 28 27 28 27 28 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 36 37 36 37 21 22 27 21 22 27 33 41 33 41 3 28 3 28 3 28 16 30 33 16 30 33 16 30 33 15 37 15 37 15 37 34 41 34 41 34 41 5 13 39 5 13 39.3763 133.7284 -65.6349 28.7171 -139.9016 -23.8971 80.5689 111.6829 -132.3126 -27.8467 50.0692 -54.691 162.8009 58.0406 -129.1889 2.4924 101.1407 120.3484 -107.9703 -9.322 -2.4576 -135.9463 103.2783 -111.6198 114.8915 -5.8838 -78.9408 176.548 41.1931 35.5772 -68.934 155.7111 -62.6952 44.8069 48.2441 155.7461 11.3867 -94.2737 116.5252 10.8648 -139.3036 115.0361 153.6574 -73.8051 44.7215 53.4926 -173.9698 -55.4432 -48.0295 84.5081 -156.9653 -120.0643 87.24 -35.0921 -16.0089 -168.7045 68.9633 -124.1981 -11.1611 99.5814 136.6649 -110.2982 0.4444 17.4768 -85.2683 121.0176 18.2726 -67.7914 150.3648 55.7906 -175.9716 42.1846 -52.3896 -139.8454 -17.2412 -29.6605 92.9437 -39.4908 59.449 89.8331 -171.2272 -157.7656 -58.8258 119.2141 -117.4868 4.0904 -115.4391 7.86 129.4372 12.2029 135.5019 -102.9209 -128.1326 -35.2583 109.9904 -157.1353 -15.1892 77.6851 12.2328 -109.8626 -123.2094 114.6953 121.3162 -0.7791 5.6622 108.4337 -123.0461 -111.956 -9.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0456139144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1705,-1.1163,-4.0988;.8092,-3.4448,-.3755;1.0609,-1.4159,-1.0795;-1.5121,1.3808,-2.185;-1.6655,.4584,-1.8978;1.1012,1.4196,-3.06;1.1612,.5299,-3.4731;-.5897,1.3949,-2.5214;1.5295,1.3085,-2.2055;.8586,-4.0937,.3589;1.8,-4.1849,.5351;.6739,-2.1625,-1.5852;-.2876,-1.9531,-1.5618;.6544,2.0075,3.1299;.9447,2.5048,2.3392;-.2782,1.7974,2.9274;-.0578,-2.5004,2.407;.2808,-3.0851,1.6961;.5963,-1.7827,2.4754;1.7305,-.3295,2.4621;2.6444,-.3683,2.7616;1.3641,.5322,2.7939;-1.3995,2.8739,-.0299;-1.4699,2.3221,-.8589;-1.9678,3.639,-.1642;1.3739,.1114,-.1727;1.5684,-.0751,.7755;.4581,.4117,-.1716;-1.8803,1.3823,2.1468;-2.653,1.7187,2.6119;-1.789,1.9455,1.3414;-2.1696,-1.2351,1.2651;-2.0905,-.3111,1.5735;-1.4076,-1.7068,1.6757;1.2804,3.1736,.6427;.345,3.1707,.3579;1.6266,2.3507,.2782;-1.8702,-1.2426,-1.339;-2.6194,-1.7187,-1.7108;.3242,-1.1802,-4.5525;-2.005,-1.2426,-.3488;1.0206,-1.5698,-3.2427; 0.000000 4.406297 0.000000 3.036114 2.162263 0.000000 4.134532 5.652394 3.957797 0.000000 3.920035 4.865823 3.408176 0.978256 0.000000 2.741246 5.563632 3.458899 2.756219 3.151131 0.000000 1.761064 5.051433 3.086330 3.087067 3.236832 0.982771 0.000000 3.448547 5.475803 3.564268 0.981944 1.556726 1.774814 2.172495 0.000000 3.097264 5.144069 2.984925 3.042581 3.320505 0.962282 1.532576 2.144375 0.000000 5.369668 0.981260 3.046421 6.485576 5.673217 6.491867 6.012765 6.365431 6.017493 0.000000 5.593359 1.535754 3.289478 7.024709 6.283993 6.695030 6.221161 6.796100 6.145043 0.962031 0.000000 2.767546 1.768058 0.981275 4.206348 3.526929 3.897284 3.324211 3.889475 3.628295 2.746511 3.139103 0.000000 3.043465 2.198927 1.529600 3.606013 2.797669 3.943205 3.452178 3.495942 3.788757 3.095947 3.706161 0.984274 0.000000 7.891643 6.483760 5.440923 5.773598 5.749711 6.233779 6.785253 5.818890 5.451661 6.704138 6.811150 6.294523 6.211761 0.000000 7.389932 6.541052 5.203146 5.269499 5.380802 5.509437 6.142505 5.216445 4.735778 6.889823 6.981318 6.103901 6.050583 0.978087 0.000000 7.743056 6.290606 5.307840 5.275624 5.196102 6.155829 6.681655 5.472432 5.463804 6.526478 6.769795 6.078658 5.849708 0.977224 1.530286 0.000000 6.763879 3.063635 3.818824 6.185937 5.465379 6.826292 6.726405 6.304403 6.188928 2.751973 3.129394 4.072749 4.012940 4.620760 5.105073 4.334815 0.000000 6.184578 2.167993 3.331513 6.182424 5.409291 6.602001 6.369011 6.214150 6.007160 1.771850 2.205818 3.431161 3.495480 5.303802 5.665817 5.066300 0.980749 0.000000 6.632803 3.306861 3.603854 6.014409 5.409541 6.414893 6.407202 6.039194 5.686621 3.144711 3.314252 4.079059 4.136337 3.846799 4.303823 3.713011 0.973445 1.550173 0.000000 6.631619 4.313456 3.764527 5.919069 5.582311 5.826593 6.024083 5.761236 4.950759 4.399253 4.310786 4.566951 4.785481 2.658076 2.943747 2.962243 2.813195 3.206562 1.843520 0.000000 7.056694 4.761718 4.284725 6.693641 6.400656 6.282432 6.471328 6.440326 5.359710 4.779221 4.498574 5.098682 5.458937 3.120921 3.364823 3.641338 3.460302 3.755422 2.505462 0.962514 0.000000 7.089752 5.115601 4.346295 5.812264 5.585333 5.926652 6.270323 5.728332 5.062042 5.252060 5.248205 5.187895 5.279887 1.671253 2.067318 2.077420 3.371683 3.932393 2.459652 0.993385 1.565610 0.000000 6.251557 6.702524 5.055448 2.624151 3.065018 4.189307 4.889512 3.008392 3.970273 7.334747 7.770670 5.664178 5.184921 3.867017 3.353293 3.340941 6.051648 6.427500 5.651955 5.125342 5.887105 4.592985 0.000000 5.412082 6.219744 4.519538 1.626698 2.142638 3.502873 4.119318 2.097164 3.440553 6.933127 7.414652 5.023415 4.491064 4.530182 4.011487 4.003955 5.993113 6.231488 5.677771 5.320064 6.105268 4.957717 0.998347 0.000000 6.924072 7.611636 5.963477 3.064418 3.634995 4.767697 5.514224 3.534333 4.672256 8.249732 8.712044 6.531094 6.004067 4.515424 4.004558 3.975453 6.924754 7.330157 6.552709 6.026962 6.774344 5.431827 0.962498 1.569990 0.000000 4.118637 3.606478 1.803609 3.740282 3.512000 3.181564 3.333654 3.319517 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1.940927 4.257311 4.570591 2.809735 3.017751 3.738840 3.341210 3.714324 3.700570 3.679592 3.171286 2.745512 3.373431 2.971666 3.851795 3.590100 4.799122 0.000000 5.048661 3.668643 2.393615 4.518510 4.275587 3.779183 4.134786 4.123203 2.812644 4.111503 4.334228 3.329875 3.622988 3.241285 3.024105 3.352621 3.162331 3.260032 2.450865 1.773116 2.404435 2.128903 4.369732 4.284932 5.325601 0.984977 0.000000 4.616902 3.768338 2.155142 3.092440 2.796619 3.195142 3.600118 2.896319 2.393676 4.385519 4.877981 2.963002 2.850270 3.578419 3.270247 3.305224 3.522981 3.632184 3.146871 3.033844 3.836046 3.087307 3.213100 2.940308 4.170076 0.967936 1.544590 0.000000 7.590696 6.218799 5.195767 4.460565 4.293900 5.810744 6.429304 4.854658 5.196141 6.525393 7.171962 5.823855 5.379604 2.806361 3.031822 1.848262 4.440862 5.126144 4.218123 4.186510 5.066670 3.579781 2.730329 3.225168 3.324444 3.966224 3.952056 3.170036 0.000000 8.443240 7.013655 6.094187 5.073401 4.918692 6.666208 7.291852 5.580705 6.102656 7.270958 7.956633 6.668426 6.153928 3.417043 3.736044 2.451196 5.086426 5.826491 4.952224 5.009878 5.869370 4.358870 3.206955 3.774980 3.568699 4.926980 4.904396 4.109434 0.965500 0.000000 7.150164 6.377997 5.062723 3.718601 3.725442 5.178929 5.860776 4.132061 4.677308 6.819235 7.458522 5.705367 5.240511 3.074504 2.983373 2.248682 5.030281 5.596319 4.759562 4.556118 5.411754 3.953264 1.750860 2.314992 2.357410 3.788098 3.983760 2.986537 0.986236 1.556705 0.000000 6.437425 4.081567 3.846563 4.375196 3.646804 5.728437 5.937875 4.760973 5.091441 4.288703 5.122217 4.087825 3.500271 4.612682 4.851604 3.879654 2.764308 3.156405 3.132415 4.215886 5.162283 4.244144 4.361887 4.183618 5.114491 3.663047 3.723418 2.852281 2.784342 3.277709 3.206984 0.000000 6.743598 4.761383 4.168402 4.209251 3.661579 5.610494 5.977652 4.615359 4.961174 5.015333 5.775439 4.588739 4.051251 3.845509 4.090794 3.030225 3.179349 3.732458 3.292549 3.989656 4.953199 3.796189 3.637757 3.646153 4.373327 3.536576 3.569558 2.660482 1.804116 2.347551 2.292470 0.980295 0.000000 6.415093 3.522683 3.574112 4.931442 4.210932 5.828790 5.996559 5.149278 5.083523 3.588938 4.360254 3.864145 3.483777 4.423496 4.740210 3.837577 1.779719 2.239291 2.211380 3.528445 4.434077 3.718418 4.905910 4.765367 5.737409 3.425175 3.271065 2.806814 3.197054 3.786338 3.719564 0.984641 1.565890 0.000000 6.225231 6.554633 4.694505 4.216912 4.625508 3.645554 4.547898 3.851795 3.111013 7.142662 7.420492 5.612436 5.655856 2.827438 1.867549 3.076965 5.913101 6.237004 5.196350 3.960634 4.370331 3.428790 2.800933 3.181299 3.453738 2.944894 3.134400 3.026757 3.843759 4.619094 3.318885 5.357950 4.699411 5.395167 0.000000 6.249441 6.651088 4.772407 3.572781 4.039726 3.649928 4.565893 3.396082 3.236224 7.271483 7.665035 5.615593 5.490762 3.062398 2.213851 3.008084 5.997932 6.350015 5.399429 4.428548 4.990221 3.861408 1.837256 2.309354 2.478983 3.137176 3.487801 2.929957 3.315536 4.025411 2.612173 4.981451 4.269843 5.192969 0.979588 0.000000 5.421295 5.627193 3.758754 3.881264 4.151839 3.036793 3.849023 3.409907 2.333533 6.236821 6.492452 4.694522 4.813175 2.975059 2.143141 3.188245 5.223648 5.444390 4.519547 3.383033 3.828776 3.065226 3.049428 3.176346 3.857919 2.014928 2.274870 2.264494 3.865472 4.750368 3.427639 4.860064 4.341372 4.807351 0.972926 1.525711 0.000000 4.397763 3.681755 2.962285 2.797236 1.818200 4.346144 4.249607 3.173845 4.091325 4.362575 5.188225 2.762296 1.804069 6.229082 6.055685 5.631822 4.491240 4.293806 4.785985 5.615421 6.466965 5.807612 4.442627 3.706344 5.112970 3.663018 4.302820 3.017539 4.512305 5.102915 4.323039 2.688777 3.182851 3.178105 5.689773 5.232867 5.054617 0.000000 4.920378 4.187706 3.801989 3.380315 2.431132 5.152574 4.982434 3.878851 4.987220 4.789260 5.663448 3.430591 2.449515 7.058681 6.929547 6.399085 5.066005 4.844057 5.491710 6.474250 7.336658 6.669926 5.107327 4.358476 5.674386 4.623681 5.236473 3.966242 5.116797 5.581227 4.960484 3.135638 3.723669 3.707491 6.594756 6.080082 5.995094 0.965010 0.000000 0.965132 4.804040 3.635438 4.199587 4.030847 3.270412 2.346427 3.631005 3.714426 5.760815 6.022097 3.214291 3.343548 8.517030 7.958144 8.336533 7.248943 6.654110 7.220099 7.425962 7.890541 7.840466 6.638504 5.740859 7.228700 4.889913 5.730801 5.085426 7.874122 8.669329 7.391322 6.640594 6.982016 6.735369 6.761952 6.661942 6.011738 4.319335 4.682565 0.000000 5.109255 3.632185 3.091563 3.230499 2.320612 4.763511 4.801633 3.637969 4.335199 4.156218 5.021371 3.081018 2.238411 5.565467 5.522634 4.911501 3.742928 3.712361 4.075746 5.012633 5.913560 5.156828 4.237176 3.685830 4.960105 3.469188 3.929573 2.699689 3.757159 4.329592 3.743679 1.697195 2.257602 2.258576 5.452501 5.006871 4.851293 0.993126 1.566912 5.156646 0.000000 0.983623 3.378192 2.197675 4.067954 3.718070 2.933771 2.097105 3.458027 2.955247 4.345042 4.573578 1.795127 2.234131 7.395674 6.929210 7.261065 5.822467 5.199728 5.764581 6.019746 6.464899 6.525560 6.159300 5.364061 6.903434 3.669647 4.402091 3.971582 6.962618 7.816935 6.620389 5.595543 5.972954 5.521528 5.978289 5.991108 5.112859 3.676454 4.237886 1.546975 4.318772 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0188,-1.7043,-1.0866;2.6867,2.3171,-.1636;1.8425,.3788,-.6377;.6012,-2.6765,1.2989;.9489,-1.8354,1.6626;1.3669,-2.5934,-1.3918;2.3207,-2.3748,-1.3392;.9131,-2.7001,.368;.9304,-1.7316,-1.5034;2.576,3.294,-.1194;2.8525,3.6203,-.9843;2.6836,.5357,-.158;2.4456,.2965,.7652;-3.5912,.5827,-1.156;-3.2143,-.2646,-1.474;-3.4597,.5262,-.1873;-.181,3.4039,.2611;.7825,3.3932,.0751;-.6054,3.0136,-.5276;-1.4528,2.1055,-1.875;-1.5209,2.4081,-2.7888;-2.3001,1.6376,-1.6677;-2.0694,-2.4432,.9686;-1.0991,-2.5576,1.1423;-2.5105,-3.1948,1.3829;.0976,-.0247,-1.103;-.3699,.7622,-1.4669;-.2124,-.0901,-.1884;-2.8779,.1065,1.5161;-3.5291,.1191,2.2289;-2.6312,-.8406,1.3946;-.5357,1.4538,2.188;-1.3653,.9871,1.9537;-.4152,2.145,1.4971;-2.1701,-1.7877,-1.7527;-2.2109,-2.1323,-.8366;-1.3441,-1.2735,-1.7526;1.562,-.227,2.2484;1.9723,-.1809,3.1206;4.4324,-2.155,-.3401;.7913,.3989,2.2696;3.6455,-.8757,-.7104; 0.3397439 0.2959288 0.2289232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 -5.92030667e-01 -6.22746723e-01 9.56509171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002503036 0.000880862 -0.001654420 -0.000431363 0.002212222 -0.002946996 0.000987169 0.001642770 0.001004938 -0.001173703 0.000787644 -0.001361808 -0.000634688 -0.002844339 0.000584874 -0.001491514 0.002477507 -0.002369191 0.000480088 -0.001420715 -0.001150959 0.001347090 0.000230305 -0.001318350 0.002328250 -0.000428252 0.005325997 -0.001904368 -0.002110086 0.001450879 0.003327480 -0.001349180 0.000756908 0.001044836 -0.001778170 -0.001217092 -0.001098145 0.000258557 -0.000131757 0.000763364 0.000986057 0.002716078 0.000924602 0.001581012 -0.001821613 -0.002978003 -0.000674523 -0.000302356 -0.002058759 -0.001367389 0.001875044 0.000556907 -0.001344989 -0.001164239 0.002657577 0.002913603 0.000565070 -0.001179785 -0.002372153 0.000269143 0.002476252 -0.000505765 0.001174481 0.000429193 0.000189893 0.000629365 0.001768982 0.000112668 0.001081637 -0.000476714 0.000385367 -0.000024831 -0.001502941 0.002203525 -0.000379989 0.002086465 0.001575463 -0.002910503 0.000151581 -0.000379320 0.000620038 -0.003100922 0.001383853 -0.000457977 0.001414996 -0.002233351 0.000880699 -0.002397614 0.000642828 0.001596450 0.000546365 0.001302823 -0.001195915 -0.001964984 -0.001072067 0.000149587 -0.000046218 0.002895675 0.001472885 0.000764752 -0.000665932 0.000849987 0.001458764 0.002864571 0.002045256 -0.003373612 -0.000038270 -0.000628312 0.002108414 -0.004361590 -0.002072957 0.001098901 0.001458311 -0.001059940 -0.002203745 -0.001215669 -0.001242638 -0.002459799 -0.000487759 -0.002556312 -0.000336399 -0.000613234 -0.000356431 -0.000411790 -0.001722764 0.003275272 0.005325997 0.001705888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74338237425 -1070.74338971158 -0.000007337325 -1070.74338971921 -0.000000007630 -1070.74338979624 -0.000000077031 -1070.74338979790 -0.000000001663 -1070.74338979804 -0.000000000135 -1070.74338979804 -0.000000000009 -1070.74338980 7 1.067082346404e+03 -5.117238720866e+03 1.685359928969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34834.100S Tue Nov 5 04:23:23 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.724783 0.430757 0.382000 -0.822034 0.412301 -0.729727 0.421021 0.414021 0.314058 -0.751617 0.312861 -0.784802 0.405149 -0.757564 0.378540 0.376332 -0.787891 0.414416 0.390877 -0.814145 0.340232 0.438255 -0.808057 0.459548 0.336871 -0.784693 0.488351 0.337681 -0.761179 0.336063 0.444109 -0.809834 0.395512 0.397678 -0.698092 0.385884 0.319495 -0.821868 0.336022 0.306410 0.475068 0.406773 -0.00000 -19.13411 -19.13020 -19.13002 -19.12902 -19.12719 -19.12296 -19.12256 -19.12231 -19.11643 -19.11640 -19.11545 -19.11378 -19.11095 -19.11092 -1.03291 -1.02588 -1.02354 -1.01804 -1.01500 -1.01306 -1.01274 -1.00826 -1.00556 -1.00261 -0.99573 -0.99360 -0.99164 -0.98790 -0.54753 -0.54220 -0.53873 -0.53672 -0.53456 -0.53403 -0.53051 -0.52614 -0.52609 -0.52514 -0.52364 -0.52277 -0.52064 -0.51681 -0.44102 -0.43737 -0.43339 -0.42876 -0.41622 -0.40729 -0.40509 -0.40095 -0.39411 -0.39271 -0.38499 -0.38382 -0.37953 -0.36601 -0.33377 -0.33124 -0.32874 -0.32813 -0.32540 -0.32418 -0.32142 -0.31933 -0.31876 -0.31794 -0.31683 -0.31566 -0.31353 -0.31218 -0.00376 0.02850 0.03418 0.04290 0.05882 0.06170 0.07457 0.07679 0.08382 0.09571 0.10230 0.10819 0.11254 0.11389 0.11618 0.12459 0.12889 0.13208 0.14216 0.14664 0.15170 0.15377 0.16237 0.16653 0.16753 0.17238 0.17489 0.18129 0.18432 0.18659 0.18723 0.19201 0.19705 0.20708 0.20740 0.21060 0.21403 0.22462 0.22729 0.23057 0.23351 0.23958 0.24138 0.24362 0.25031 0.25169 0.25375 0.26005 0.26525 0.26975 0.27187 0.27494 0.27539 0.28117 0.28270 0.28490 0.28657 0.29145 0.29327 0.29746 0.30136 0.30391 0.30766 0.30975 0.31623 0.33105 0.33359 0.35061 0.36249 0.38191 0.38772 0.40644 0.41171 0.42747 0.43571 0.44451 0.46655 0.47341 0.47717 0.48986 0.49116 0.50631 0.51275 0.51405 0.51892 0.52936 0.54399 0.55223 0.55611 0.56023 0.56611 0.57564 0.57778 0.58463 0.58884 0.59468 0.60153 0.60630 0.61848 0.62754 0.63688 0.64358 0.64945 0.65837 0.66967 0.67515 0.67740 0.68365 0.70147 0.71319 0.71998 0.74225 0.92941 0.94135 0.95287 0.96478 0.97059 0.97557 0.98221 0.99632 1.00124 1.00217 1.01098 1.01690 1.02488 1.02833 1.02943 1.04041 1.04511 1.05445 1.05672 1.05993 1.06561 1.07212 1.07938 1.08440 1.08945 1.09591 1.09969 1.10572 1.10941 1.11404 1.11891 1.12565 1.12785 1.13077 1.13561 1.14082 1.15868 1.16304 1.17587 1.18278 1.19987 1.23921 1.24697 1.25139 1.25652 1.26969 1.27708 1.27764 1.28958 1.29677 1.30303 1.30888 1.31117 1.31540 1.32148 1.33217 1.34769 1.35418 1.35925 1.36199 1.36629 1.37602 1.39508 1.39720 1.41103 1.41859 1.43183 1.43269 1.44515 1.45642 1.46219 1.46807 1.48068 1.49112 1.49730 1.50908 1.51611 1.51872 1.53756 1.53909 1.55500 1.56609 1.56959 1.58151 1.58826 1.59306 1.61126 1.61328 1.62477 1.63646 1.64344 1.66067 1.67173 1.68437 1.68687 1.70159 1.71058 1.71909 1.73808 1.73962 1.75106 1.75583 1.77122 1.78862 1.79444 1.79675 1.80706 1.82262 1.82314 1.85274 1.86443 1.87879 2.02715 2.03604 2.03783 2.04256 2.04719 2.05457 2.11287 2.16433 2.23593 2.24547 2.25308 2.27140 2.29369 2.30735 2.31758 2.32229 2.33209 2.33680 2.35024 2.36005 2.37283 2.39487 2.41132 2.44348 2.44942 2.46703 2.48359 2.55897 2.57048 2.57368 2.58045 2.59343 2.59537 2.60327 2.65611 2.67119 2.69448 2.70267 2.71988 2.72423 2.72582 2.74391 2.75319 2.75496 2.75981 2.77356 2.77667 2.79354 2.79823 2.82550 2.83418 2.84436 2.85451 2.87269 2.88224 2.91442 3.07205 3.07279 3.07837 3.08217 3.08822 3.09304 3.10037 3.10145 3.11071 3.11500 3.12267 3.12739 3.13060 3.13416 3.13656 3.14017 3.14494 3.14904 3.15152 3.15356 3.16285 3.16611 3.18048 3.18585 3.18972 3.19139 3.19730 3.22091 3.29555 3.29825 3.30908 3.31106 3.31854 3.32546 3.33324 3.33768 3.35215 3.36163 3.37572 3.37730 3.39189 3.40039 3.67427 3.69057 3.70201 3.70752 3.72111 3.72316 3.73714 3.74085 3.74462 3.75410 3.75914 3.77891 3.78209 3.84859 3.90378 3.90696 3.92296 3.92410 3.93026 3.93216 3.93601 3.93787 3.94518 3.95308 3.95874 3.97243 3.97713 4.00888 5.00768 5.01711 5.02680 5.03072 5.03648 5.04245 5.04543 5.05050 5.05837 5.06182 5.07427 5.08857 5.20763 5.22145 5.36031 5.37684 5.38153 5.40887 5.41993 5.44429 5.44825 5.46068 5.46535 5.48760 5.49400 5.50339 5.51813 5.55076 5.65700 5.66551 5.66845 5.67411 5.67800 5.68339 5.69101 5.70112 5.71304 5.73375 5.75304 5.76732 5.77426 5.81134 49.87965 49.88141 49.89855 49.91227 49.91811 49.92282 49.92560 49.93463 49.93918 49.94635 49.95546 49.95809 49.96800 49.97769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.729326 0.412669 0.376238 -0.788805 0.400217 -0.766070 0.414854 0.392510 0.342372 -0.754037 0.320486 -0.749645 0.394101 -0.720527 0.354133 0.361351 -0.787010 0.411253 0.394077 -0.795642 0.346168 0.415006 -0.793270 0.439200 0.342894 -0.779407 0.480931 0.347448 -0.741860 0.337962 0.427265 -0.786973 0.383569 0.386154 -0.691625 0.371320 0.327464 -0.795032 0.344399 0.313332 0.441020 0.400835 -0.00000 -3.32832384e-01 -2.31953392e-01 1.42822827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8460 -0.5896 3.6302 3.7738 -99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511 5.9908 -20.3716 14.3808 8.6930 -6.6608 -33.3511 8.7952 -36.4869 21.9027 -21.7404 -33.6807 114.7823 -10.3150 44.1730 -20.9034 -2.6305 -3071.8685 -2772.7433 -1068.8384 22.1388 -124.2005 135.1003 -306.2048 53.7102 -203.9960 -804.5626 -634.9185 -638.5947 -197.0360 -95.1465 35.9320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7433898 1.256E-9 9.7E-6 17.4756918,-7.7051362,-9.7705556,-18.9790306,11.1570188,12.1694716 C01 [X(H28O14)] -1.4776329 0.1321277 0.0596572 0.000000738 0.000000931 0.000011663 0.000008911 -0.000014842 0.000012835 -0.000001701 0.000012100 0.000006237 0.000006442 0.000008665 -0.000001194 -0.000002642 -0.000010536 -0.000000387 0.000019375 0.000002560 -0.000002941 -0.000003053 0.000006083 0.000002529 0.000000434 -0.000007283 0.000000353 -0.000004963 -0.000005402 0.000002356 -0.000003648 -0.000003259 -0.000013436 0.000000935 0.000007596 0.000007424 0.000002414 0.000010821 0.000002467 0.000001652 0.000006054 0.000004673 -0.000011425 -0.000005623 -0.000002801 -0.000005061 -0.000002760 -0.000002493 0.000004212 0.000001477 -0.000003964 0.000000042 -0.000010490 -0.000001781 -0.000000641 0.000011161 0.000016336 -0.000002045 0.000001845 0.000001112 -0.000009508 0.000003021 0.000035066 -0.000005906 -0.000000628 -0.000007040 -0.000003747 0.000006136 -0.000007941 -0.000006159 0.000005755 -0.000010957 -0.000002839 -0.000012672 -0.000005450 0.000008354 -0.000000318 -0.000005009 0.000011430 -0.000007926 -0.000003995 -0.000003924 0.000008161 -0.000012394 -0.000000035 -0.000005989 0.000001863 0.000008910 0.000045956 0.000002055 -0.000015657 -0.000019237 -0.000019042 -0.000008250 -0.000011012 0.000008057 -0.000007852 0.000021034 -0.000011718 -0.000006178 -0.000032651 0.000005484 0.000003248 0.000006255 -0.000009397 0.000005777 0.000009423 -0.000003322 -0.000006341 0.000001271 0.000000729 -0.000009043 0.000000631 0.000006816 0.000000240 -0.000001648 -0.000000967 0.000007488 0.000003131 -0.000005082 0.000010719 -0.000002362 0.000006614 0.000009822 -0.000010012 0.000004405 0.000009474 -0.000015414 -0.000007765 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4166,-1.1373,-4.118;.7968,-3.4333,-.4927;.9203,-1.3635,-1.1214;-1.5126,1.3625,-2.2509;-1.7242,.4481,-1.9683;1.2488,1.2873,-2.7006;1.3535,.5007,-3.2755;-.557,1.3452,-2.4764;1.3995,.9479,-1.8019;.8524,-4.0962,.2326;1.7794,-4.3626,.2624;.5823,-2.1078,-1.6635;-.3865,-1.9414,-1.6665;.7082,2.0795,3.1137;.9735,2.5233,2.2807;-.2332,1.8639,2.9518;.1127,-2.4688,2.3686;.4266,-3.0486,1.6417;.7845,-1.7644,2.4518;1.8872,-.3026,2.5271;2.812,-.3207,2.8018;1.5122,.5544,2.8507;-1.5269,2.9693,-.0798;-1.578,2.398,-.8895;-2.0831,3.7384,-.2539;1.0912,.1442,-.0623;1.4771,-.0747,.8172;.1414,.2294,.1036;-1.878,1.497,2.1927;-2.6669,1.7802,2.6718;-1.8354,2.0638,1.3867;-2.0596,-1.1342,1.3002;-1.9976,-.2107,1.6231;-1.2826,-1.6025,1.683;1.2126,3.0324,.4999;.2656,3.1514,.2794;1.3861,2.1178,.2172;-2.0279,-1.2473,-1.386;-2.8241,-1.7016,-1.6874;.6864,-1.202,-4.7457;-2.0812,-1.2197,-.3947;1.0924,-1.58,-3.3016; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF178 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4166,-1.1373,-4.118;.7968,-3.4333,-.4927;.9203,-1.3635,-1.1214;-1.5126,1.3625,-2.2509;-1.7242,.4481,-1.9683;1.2488,1.2873,-2.7006;1.3535,.5007,-3.2755;-.557,1.3452,-2.4764;1.3995,.9479,-1.8019;.8524,-4.0962,.2326;1.7794,-4.3626,.2624;.5823,-2.1078,-1.6635;-.3865,-1.9414,-1.6665;.7082,2.0795,3.1137;.9735,2.5233,2.2807;-.2332,1.8639,2.9518;.1127,-2.4688,2.3686;.4266,-3.0486,1.6417;.7845,-1.7644,2.4518;1.8872,-.3026,2.5271;2.812,-.3207,2.8018;1.5122,.5544,2.8507;-1.5269,2.9693,-.0798;-1.578,2.398,-.8895;-2.0831,3.7384,-.2539;1.0912,.1442,-.0623;1.4771,-.0747,.8172;.1414,.2294,.1036;-1.878,1.497,2.1927;-2.6669,1.7802,2.6718;-1.8354,2.0638,1.3867;-2.0596,-1.1342,1.3002;-1.9976,-.2107,1.6231;-1.2826,-1.6025,1.683;1.2126,3.0324,.4999;.2656,3.1514,.2794;1.3861,2.1178,.2172;-2.0279,-1.2473,-1.386;-2.8241,-1.7016,-1.6874;.6864,-1.202,-4.7457;-2.0812,-1.2197,-.3947;1.0924,-1.58,-3.3016; Optimization 14H2O CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF178/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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 11 18 13 42 38 15 16 22 35 29 18 19 34 20 21 22 27 24 25 31 36 27 28 30 31 33 33 34 41 36 37 39 41 1.8431 0.9651 0.9836 0.9841 1.7814 0.9808 1.8505 0.9801 0.982 1.7116 1.8182 0.9799 1.8205 0.9725 0.9649 1.8068 0.9829 1.7951 1.8041 0.9804 0.9792 1.7441 1.8675 1.8483 0.9813 0.977 1.7797 1.8326 0.965 0.9898 1.7731 0.9923 0.965 1.7509 1.8373 0.985 0.9679 0.9655 0.9862 1.8041 0.9803 0.9846 1.6972 0.9796 0.9729 0.965 0.9931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 40 5 5 8 7 7 8 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 24 25 25 31 3 3 27 16 16 16 30 30 31 33 33 34 15 15 36 5 5 5 13 13 39 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 24 24 8 9 9 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 36 31 36 36 27 28 28 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 109.3268 90.5294 105.0853 105.0573 109.0768 103.3235 101.7577 104.2039 92.9245 105.2546 99.8424 111.244 99.2018 104.2829 141.6555 102.2883 100.5583 103.1486 102.6742 98.2187 103.0451 105.6108 104.6594 102.7652 124.9925 118.4292 85.626 106.6326 119.9084 96.6839 106.3763 112.1281 105.474 117.5066 121.2335 93.4078 111.48 94.5372 104.539 117.7196 100.5555 112.1216 105.7982 112.3363 106.7896 105.6731 112.1637 111.9842 97.1247 92.5034 102.7789 99.0323 118.4791 107.6185 121.4023 102.4009 106.2906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4493 178.8315 170.526 176.6723 169.8156 167.8813 166.79 176.6218 177.547 168.844 175.7239 184.8004 173.5577 179.2187 179.9861 172.6017 177.7642 173.9077 183.8035 170.2604 176.8623 182.7035 185.4014 192.5718 172.0416 186.6228 175.8308 173.3537 179.5267 176.1688 169.3427 174.5246 180.3518 179.2699 190.4541 183.3526 188.6006 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 40 40 42 42 7 7 7 40 40 40 5 5 24 24 5 5 5 8 8 8 8 8 8 24 24 24 11 11 11 18 18 18 2 2 11 11 2 2 13 13 42 42 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 16 16 22 22 18 18 18 34 34 34 18 18 19 19 19 19 21 21 22 22 24 24 24 25 25 25 36 36 36 24 24 25 25 31 31 16 16 30 30 31 31 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 12 12 12 12 12 12 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 12 12 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 8 9 8 9 2 3 13 2 3 13 7 9 7 9 25 31 36 25 31 36 13 39 41 13 39 41 3 13 42 3 13 42 19 34 19 34 27 28 27 28 27 28 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 36 37 36 37 21 22 27 21 22 27 33 41 33 41 3 28 3 28 3 28 16 30 33 16 30 33 16 30 33 15 37 15 37 15 37 34 41 34 41 34 41 5 13 39 5 13 39 39.3763 133.7284 -65.6349 28.7171 -139.9016 -23.8971 80.5689 111.6829 -132.3126 -27.8467 50.0692 -54.691 162.8009 58.0406 -129.1889 2.4924 101.1407 120.3484 -107.9703 -9.322 -2.4576 -135.9463 103.2783 -111.6198 114.8915 -5.8838 -78.9408 176.548 41.1931 35.5772 -68.934 155.7111 -62.6952 44.8069 48.2441 155.7461 11.3867 -94.2737 116.5252 10.8648 -139.3036 115.0361 153.6574 -73.8051 44.7215 53.4926 -173.9698 -55.4432 -48.0295 84.5081 -156.9653 -120.0643 87.24 -35.0921 -16.0089 -168.7045 68.9633 -124.1981 -11.1611 99.5814 136.6649 -110.2982 0.4444 17.4768 -85.2683 121.0176 18.2726 -67.7914 150.3648 55.7906 -175.9716 42.1846 -52.3896 -139.8454 -17.2412 -29.6605 92.9437 -39.4908 59.449 89.8331 -171.2272 -157.7656 -58.8258 119.2141 -117.4868 4.0904 -115.4391 7.86 129.4372 12.2029 135.5019 -102.9209 -128.1326 -35.2583 109.9904 -157.1353 -15.1892 77.6851 12.2328 -109.8626 -123.2094 114.6953 121.3162 -0.7791 5.6622 108.4337 -123.0461 -111.956 -9.1845 119.3357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00047 0.00063 0.00082 0.00087 0.00096 0.00125 0.00142 0.00159 0.00175 0.00203 0.00219 0.00232 0.00247 0.00269 0.00283 0.00293 0.00339 0.00340 0.00405 0.00430 0.00500 0.00509 0.00520 0.00548 0.00583 0.00596 0.00639 0.00646 0.00690 0.00713 0.00747 0.00771 0.00797 0.00804 0.00833 0.00863 0.00937 0.00958 0.01003 0.01023 0.01024 0.01052 0.01074 0.01094 0.01135 0.01194 0.01203 0.01228 0.01238 0.01274 0.01278 0.01320 0.01324 0.01356 0.01433 0.01451 0.01484 0.01505 0.01535 0.01576 0.01612 0.01673 0.01695 0.01711 0.01800 0.01819 0.01892 0.01972 0.02000 0.02036 0.02079 0.02265 0.02669 0.03463 0.03801 0.03983 0.04113 0.04198 0.04341 0.04673 0.04768 0.04876 0.05233 0.05326 0.05653 0.06221 0.06306 0.06733 0.07890 0.08272 0.13192 0.35810 0.37537 0.37706 0.41429 0.41956 0.42827 0.43197 0.43907 0.44436 0.44595 0.44991 0.45310 0.45402 0.45991 0.46241 0.46468 0.46838 0.47015 0.47638 0.48224 0.49097 0.51605 0.52640 0.52676 0.52685 0.52690 0.52718 0.52745 Angle between quadratic step and forces= 63.46 degrees. 1 2 3 0.00111910 0.00000277 0.00000000 0.00000303 0.00000117 0.00000117 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 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 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 3.48286 1.82383 1.85878 1.85976 3.36642 1.85351 3.49694 1.85216 1.85576 3.23454 3.43590 1.85184 3.44031 1.83777 1.82345 3.41434 1.85743 3.39230 3.40920 1.85268 1.85050 3.29578 3.52916 3.49271 1.85447 1.84618 3.36318 3.46312 1.82350 1.87049 3.35070 1.87526 1.82357 3.30865 3.47191 1.86134 1.82913 1.82453 1.86372 3.40929 1.85249 1.86070 3.20723 1.85115 1.83856 1.82361 1.87674 1.90811 1.58004 1.83409 1.83360 1.90375 1.80334 1.77601 1.81870 1.62184 1.83704 1.74258 1.94157 1.73140 1.82008 2.47236 1.78527 1.75507 1.80028 1.79200 1.71424 1.79848 1.84326 1.82665 1.79359 2.18153 2.06698 1.49446 1.86109 2.09280 1.68745 1.85662 1.95701 1.84087 2.05088 2.11592 1.63027 1.94569 1.64998 1.82455 2.05459 1.75502 1.95689 1.84653 1.96064 1.86383 1.84434 1.95763 1.95449 1.69515 1.61449 1.79383 1.72844 2.06785 1.87830 2.11887 1.78723 1.85512 3.03562 2.94000 3.12120 2.97624 3.08351 2.96384 2.93008 2.91104 3.08263 3.09878 2.94688 3.06696 3.22538 3.02915 3.12796 3.14135 3.01247 3.10257 3.03526 3.20798 2.97160 3.08683 3.18878 3.23586 3.36101 3.00269 3.25718 3.06883 3.02559 3.13333 3.07473 2.95559 3.04603 3.14773 3.12885 3.32405 3.20011 3.29170 0.68725 2.33400 -1.14555 0.50121 -2.44174 -0.41708 1.40619 1.94923 -2.30929 -0.48602 0.87387 -0.95454 2.84141 1.01300 -2.25477 0.04350 1.76524 2.10048 -1.88444 -0.16270 -0.04289 -2.37271 1.80255 -1.94813 2.00524 -0.10269 -1.37778 3.08134 0.71896 0.62094 -1.20313 2.71767 -1.09424 0.78203 0.84202 2.71828 0.19873 -1.64539 2.03375 0.18963 -2.43131 2.00776 2.68183 -1.28814 0.78054 0.93362 -3.03635 -0.96767 -0.83827 1.47494 -2.73956 -2.09552 1.52263 -0.61247 -0.27941 -2.94445 1.20364 -2.16766 -0.19480 1.73802 2.38525 -1.92507 0.00776 0.30503 -1.48821 2.11216 0.31892 -1.18318 2.62436 0.97373 -3.07128 0.73626 -0.91437 -2.44076 -0.30092 -0.51767 1.62217 -0.68924 1.03758 1.56788 -2.98848 -2.75353 -1.02670 2.08068 -2.05053 0.07139 -2.01479 0.13718 2.25911 0.21298 2.36495 -1.79631 -2.23634 -0.61537 1.91969 -2.74253 -0.26510 1.35586 0.21350 -1.91746 -2.15041 2.00181 2.11737 -0.01360 0.09882 1.89252 -2.14756 -1.95400 -0.16030 2.08280 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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0.00012 0.00051 -0.00002 0.00001 -0.00024 0.00051 0.00035 -0.00007 0.00009 -0.00067 -0.00034 -0.00003 -0.00023 -0.00044 0.00002 0.00001 0.00045 0.00015 0.00006 -0.00077 0.00020 -0.00010 -0.00031 -0.00052 0.00189 -0.00031 -0.00022 0.00012 0.00012 -0.00033 -0.00079 -0.00043 -0.00090 -0.00035 0.00006 0.00009 -0.00043 -0.00002 0.00001 0.00019 0.00034 0.00019 0.00033 -0.00207 -0.00015 -0.00007 -0.00206 -0.00015 -0.00007 -0.00001 -0.00095 -0.00086 0.00000 -0.00094 -0.00085 0.00255 0.00226 0.00271 0.00044 0.00015 0.00060 -0.00091 -0.00177 -0.00198 -0.00284 -0.00066 -0.00027 0.00022 0.00061 0.00023 0.00061 0.00063 0.00111 0.00082 0.00009 0.00058 0.00028 -0.00032 0.00016 -0.00013 0.00109 -0.00171 0.00086 0.00141 -0.00139 0.00118 -0.00271 0.00037 -0.00062 -0.00285 0.00023 -0.00076 -0.00111 -0.00102 -0.00005 0.00004 0.00234 -0.00101 -0.00020 0.00240 -0.00095 -0.00014 -0.00005 0.00147 -0.00017 0.00135 0.00106 0.00030 0.00089 0.00013 -0.00020 -0.00097 -0.00030 0.00736 0.00177 0.00132 0.00897 0.00338 -0.00031 0.00735 0.00176 0.00037 -0.00004 0.00149 0.00107 0.00071 0.00029 0.00027 -0.00123 -0.00282 -0.00432 0.00022 -0.00128 0.00017 0.00022 0.00055 -0.00081 -0.00076 -0.00043 0.00010 -0.00001 0.00000 -0.00004 0.00021 0.00002 -0.00074 0.00004 -0.00003 -0.00031 -0.00053 -0.00001 0.00055 -0.00000 0.00000 0.00102 -0.00000 -0.00027 -0.00030 0.00003 -0.00010 -0.00050 -0.00063 0.00057 -0.00006 -0.00000 0.00033 -0.00025 -0.00001 0.00002 0.00079 0.00003 -0.00002 0.00053 -0.00050 -0.00003 0.00002 -0.00001 -0.00009 0.00117 -0.00006 -0.00002 -0.00073 0.00005 0.00001 -0.00001 0.00004 0.00010 0.00031 -0.00002 -0.00002 -0.00004 0.00009 -0.00049 -0.00002 -0.00038 -0.00012 -0.00078 -0.00155 0.00045 0.00079 -0.00129 0.00000 0.00041 -0.00006 0.00009 0.00021 0.00095 0.00004 0.00032 -0.00094 0.00058 0.00122 -0.00003 0.00006 -0.00214 -0.00064 0.00008 0.00030 0.00005 0.00118 -0.00166 -0.00002 0.00001 -0.00053 -0.00013 0.00634 0.00079 -0.00190 0.00002 -0.00449 -0.00058 0.00022 0.00084 0.00028 0.00003 -0.00042 -0.00007 0.00035 -0.00027 -0.00011 0.00062 -0.00084 0.00009 -0.00001 0.00010 -0.00029 -0.00009 0.00011 -0.00008 0.00055 -0.00131 0.00009 0.00012 0.00051 -0.00002 0.00001 -0.00024 0.00051 0.00035 -0.00007 0.00009 -0.00067 -0.00034 -0.00003 -0.00023 -0.00044 0.00002 0.00001 0.00045 0.00015 0.00006 -0.00077 0.00020 -0.00009 -0.00031 -0.00052 0.00189 -0.00031 -0.00022 0.00011 0.00012 -0.00033 -0.00079 -0.00043 -0.00090 -0.00035 0.00006 0.00009 -0.00043 -0.00002 0.00001 0.00019 0.00034 0.00019 0.00033 -0.00207 -0.00015 -0.00007 -0.00206 -0.00015 -0.00007 -0.00001 -0.00095 -0.00086 0.00000 -0.00093 -0.00084 0.00255 0.00226 0.00271 0.00044 0.00015 0.00061 -0.00091 -0.00177 -0.00198 -0.00284 -0.00066 -0.00027 0.00022 0.00061 0.00023 0.00061 0.00063 0.00112 0.00082 0.00009 0.00058 0.00028 -0.00032 0.00016 -0.00013 0.00109 -0.00171 0.00086 0.00141 -0.00139 0.00118 -0.00271 0.00037 -0.00062 -0.00286 0.00023 -0.00076 -0.00111 -0.00102 -0.00005 0.00004 0.00234 -0.00101 -0.00020 0.00240 -0.00095 -0.00014 -0.00005 0.00147 -0.00017 0.00135 0.00106 0.00030 0.00089 0.00013 -0.00020 -0.00097 -0.00030 0.00736 0.00177 0.00132 0.00897 0.00338 -0.00031 0.00735 0.00176 0.00037 -0.00004 0.00149 0.00107 0.00071 0.00029 0.00027 -0.00123 -0.00282 -0.00432 0.00022 -0.00128 0.00017 0.00022 0.00055 -0.00081 -0.00076 -0.00043 3.48296 1.82382 1.85878 1.85972 3.36663 1.85353 3.49620 1.85220 1.85574 3.23423 3.43537 1.85183 3.44086 1.83777 1.82345 3.41537 1.85743 3.39202 3.40890 1.85271 1.85040 3.29528 3.52853 3.49328 1.85441 1.84618 3.36351 3.46287 1.82348 1.87051 3.35149 1.87529 1.82356 3.30918 3.47141 1.86131 1.82915 1.82452 1.86363 3.41045 1.85243 1.86068 3.20650 1.85120 1.83858 1.82359 1.87678 1.90821 1.58035 1.83407 1.83357 1.90371 1.80343 1.77552 1.81868 1.62145 1.83692 1.74180 1.94002 1.73185 1.82087 2.47107 1.78527 1.75548 1.80023 1.79209 1.71445 1.79943 1.84330 1.82697 1.79265 2.18211 2.06820 1.49443 1.86115 2.09066 1.68681 1.85669 1.95731 1.84092 2.05206 2.11427 1.63026 1.94570 1.64945 1.82442 2.06093 1.75582 1.95499 1.84655 1.95615 1.86325 1.84456 1.95847 1.95477 1.69518 1.61406 1.79376 1.72879 2.06758 1.87819 2.11949 1.78639 1.85521 3.03560 2.94010 3.12090 2.97615 3.08362 2.96376 2.93063 2.90972 3.08272 3.09890 2.94740 3.06694 3.22538 3.02891 3.12847 3.14170 3.01240 3.10266 3.03459 3.20764 2.97157 3.08660 3.18833 3.23588 3.36102 3.00314 3.25733 3.06889 3.02482 3.13353 3.07463 2.95528 3.04551 3.14962 3.12855 3.32383 3.20022 3.29182 0.68692 2.33321 -1.14598 0.50031 -2.44210 -0.41702 1.40629 1.94880 -2.30931 -0.48600 0.87407 -0.95420 2.84160 1.01333 -2.25684 0.04335 1.76517 2.09841 -1.88458 -0.16277 -0.04291 -2.37366 1.80169 -1.94813 2.00430 -0.10354 -1.37523 3.08360 0.72167 0.62138 -1.20298 2.71828 -1.09515 0.78026 0.84004 2.71544 0.19808 -1.64566 2.03397 0.19023 -2.43108 2.00837 2.68246 -1.28703 0.78136 0.93372 -3.03577 -0.96739 -0.83859 1.47511 -2.73970 -2.09443 1.52092 -0.61162 -0.27800 -2.94583 1.20482 -2.17038 -0.19443 1.73741 2.38240 -1.92484 0.00699 0.30392 -1.48923 2.11210 0.31896 -1.18084 2.62336 0.97353 -3.06888 0.73531 -0.91451 -2.44081 -0.29944 -0.51785 1.62352 -0.68818 1.03788 1.56878 -2.98835 -2.75373 -1.02767 2.08038 -2.04318 0.07316 -2.01348 0.14615 2.26249 0.21267 2.37230 -1.79455 -2.23596 -0.61542 1.92118 -2.74146 -0.26439 1.35615 0.21378 -1.91869 -2.15323 1.99749 2.11758 -0.01488 0.09900 1.89275 -2.14701 -1.95481 -0.16106 2.08237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.007633 0.001119 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.906770e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.0858831108 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460986652 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.335704 0.000000 3.045834 2.166650 0.000000 4.279690 5.605716 3.824380 0.000000 4.123044 4.857801 3.315502 0.980120 0.000000 2.813567 5.231010 3.103059 2.798773 3.174726 0.000000 1.843051 4.850762 2.881509 3.163407 3.344174 0.979950 0.000000 3.571133 5.348007 3.369750 0.982028 1.557275 1.820533 2.236452 0.000000 3.116549 4.612118 2.456680 2.975606 3.167819 0.972508 1.540702 2.107314 0.000000 5.291550 0.984144 3.050434 6.446546 5.668650 6.143524 5.804190 6.239619 5.466305 0.000000 5.451819 1.548980 3.412851 7.066170 6.355664 6.401819 6.029099 6.748204 5.710232 0.964929 0.000000 2.768182 1.781434 0.980835 4.095939 3.456239 3.612079 3.161927 3.725839 3.166128 2.760687 3.197842 0.000000 3.147624 2.236872 1.529223 3.539117 2.755074 3.764039 3.402934 3.389156 3.399386 3.127991 3.778076 0.982911 0.000000 7.946567 6.588262 5.462230 5.850199 5.865556 5.892919 6.612981 5.778289 5.091325 6.816228 7.125890 6.353829 6.341612 0.000000 7.385183 6.573007 5.165773 5.297553 5.444128 5.139815 5.925174 5.134244 4.396744 6.930173 7.220732 6.095688 6.112581 0.980399 0.000000 7.855695 6.402027 5.323361 5.381110 5.332459 5.871884 6.569310 5.462501 5.109073 6.640440 7.074798 6.143328 5.986011 0.979240 1.530155 0.000000 6.748993 3.096012 3.748849 6.217701 5.539977 6.410627 6.497164 6.202267 5.542756 2.785349 3.286368 4.075312 4.099885 4.647246 5.066536 4.385431 0.000000 6.148815 2.200215 3.273876 6.194440 5.466797 6.191341 6.134820 6.101766 5.364409 1.806792 2.336452 3.440017 3.582102 5.342628 5.635048 5.126837 0.981344 0.000000 6.629842 3.384584 3.598164 6.096642 5.543102 6.006316 6.185148 5.979569 5.082122 3.219744 3.540304 4.134490 4.285146 3.901223 4.295260 3.801345 0.976957 1.559959 0.000000 6.713844 4.484361 3.920740 6.095925 5.815018 5.501333 5.882212 5.807199 4.532255 4.552679 4.650173 4.745791 5.043928 2.721891 2.980137 3.061091 2.804715 3.233849 1.832606 0.000000 7.106204 4.960202 4.478629 6.860420 6.627408 5.941921 6.303644 6.479525 4.979770 4.969472 4.883881 5.301377 5.729115 3.206937 3.426344 3.750795 3.476879 3.804965 2.513523 0.964952 0.000000 7.171766 5.252789 4.450463 5.985725 5.805912 5.605729 6.128530 5.769273 4.670553 5.377509 5.563034 5.322588 5.498979 1.744052 2.119376 2.184401 3.366096 3.952419 2.462788 0.989818 1.567690 0.000000 6.468099 6.823722 5.084016 2.701058 3.156215 4.171625 4.960217 3.053224 3.951724 7.461875 8.050183 5.721354 5.285166 3.998207 3.467452 3.476504 6.185096 6.557064 5.844571 5.399743 6.160678 4.863735 0.000000 5.647047 6.308782 4.521515 1.711643 2.233151 3.536120 4.229211 2.160744 3.435250 7.024246 7.635738 5.056474 4.566551 4.621042 4.071456 4.104846 6.095836 6.331767 5.837038 5.565437 6.347405 5.190164 0.992345 0.000000 7.138070 7.732032 5.983539 3.155681 3.727466 4.805756 5.605618 3.604966 4.723555 8.380632 8.989555 6.577964 6.093780 4.678035 4.152572 4.148819 7.087221 7.480394 6.769406 6.310868 7.055205 5.718663 0.964994 1.567146 0.000000 4.265847 3.615304 1.850501 3.613099 3.413524 2.879703 3.243605 3.160203 1.940927 4.257311 4.570591 2.809735 3.017751 3.738840 3.341210 3.714324 3.700570 3.679592 3.171286 2.745512 3.373431 2.971666 3.851795 3.590100 4.799122 0.000000 5.048661 3.668643 2.393615 4.518510 4.275587 3.779183 4.134786 4.123203 2.812644 4.111503 4.334228 3.329875 3.622988 3.241285 3.024105 3.352621 3.162331 3.260032 2.450865 1.773116 2.404435 2.128903 4.369732 4.284932 5.325601 0.984977 0.000000 4.616902 3.768338 2.155142 3.092440 2.796619 3.195142 3.600118 2.896319 2.393676 4.385519 4.877981 2.963002 2.850270 3.578419 3.270247 3.305224 3.522981 3.632184 3.146871 3.033844 3.836046 3.087307 3.213100 2.940308 4.170076 0.967936 1.544590 0.000000 7.590696 6.218799 5.195767 4.460565 4.293900 5.810744 6.429304 4.854658 5.196141 6.525393 7.171962 5.823855 5.379604 2.806361 3.031822 1.848262 4.440862 5.126144 4.218123 4.186510 5.066670 3.579781 2.730329 3.225168 3.324444 3.966224 3.952056 3.170036 0.000000 8.443240 7.013655 6.094187 5.073401 4.918692 6.666208 7.291852 5.580705 6.102656 7.270958 7.956633 6.668426 6.153928 3.417043 3.736044 2.451196 5.086426 5.826491 4.952224 5.009878 5.869370 4.358870 3.206955 3.774980 3.568699 4.926980 4.904396 4.109434 0.965500 0.000000 7.150164 6.377997 5.062723 3.718601 3.725442 5.178929 5.860776 4.132061 4.677308 6.819235 7.458522 5.705367 5.240511 3.074504 2.983373 2.248682 5.030281 5.596319 4.759562 4.556118 5.411754 3.953264 1.750860 2.314992 2.357410 3.788098 3.983760 2.986537 0.986236 1.556705 0.000000 6.437425 4.081567 3.846563 4.375196 3.646804 5.728437 5.937875 4.760973 5.091441 4.288703 5.122217 4.087825 3.500271 4.612682 4.851604 3.879654 2.764308 3.156405 3.132415 4.215886 5.162283 4.244144 4.361887 4.183618 5.114491 3.663047 3.723418 2.852281 2.784342 3.277709 3.206984 0.000000 6.743598 4.761383 4.168402 4.209251 3.661579 5.610494 5.977652 4.615359 4.961174 5.015333 5.775439 4.588739 4.051251 3.845509 4.090794 3.030225 3.179349 3.732458 3.292549 3.989656 4.953199 3.796189 3.637757 3.646153 4.373327 3.536576 3.569558 2.660482 1.804116 2.347551 2.292470 0.980295 0.000000 6.415093 3.522683 3.574112 4.931442 4.210932 5.828790 5.996559 5.149278 5.083523 3.588938 4.360254 3.864145 3.483777 4.423496 4.740210 3.837577 1.779719 2.239291 2.211380 3.528445 4.434077 3.718418 4.905910 4.765367 5.737409 3.425175 3.271065 2.806814 3.197054 3.786338 3.719564 0.984641 1.565890 0.000000 6.225231 6.554633 4.694505 4.216912 4.625508 3.645554 4.547898 3.851795 3.111013 7.142662 7.420492 5.612436 5.655856 2.827438 1.867549 3.076965 5.913101 6.237004 5.196350 3.960634 4.370331 3.428790 2.800933 3.181299 3.453738 2.944894 3.134400 3.026757 3.843759 4.619094 3.318885 5.357950 4.699411 5.395167 0.000000 6.249441 6.651088 4.772407 3.572781 4.039726 3.649928 4.565893 3.396082 3.236224 7.271483 7.665035 5.615593 5.490762 3.062398 2.213851 3.008084 5.997932 6.350015 5.399429 4.428548 4.990221 3.861408 1.837256 2.309354 2.478983 3.137176 3.487801 2.929957 3.315536 4.025411 2.612173 4.981451 4.269843 5.192969 0.979588 0.000000 5.421295 5.627193 3.758754 3.881264 4.151839 3.036793 3.849023 3.409907 2.333533 6.236821 6.492452 4.694522 4.813175 2.975059 2.143141 3.188245 5.223648 5.444390 4.519547 3.383033 3.828776 3.065226 3.049428 3.176346 3.857919 2.014928 2.274870 2.264494 3.865472 4.750368 3.427639 4.860064 4.341372 4.807351 0.972926 1.525711 0.000000 4.397763 3.681755 2.962285 2.797236 1.818200 4.346144 4.249607 3.173845 4.091325 4.362575 5.188225 2.762296 1.804069 6.229082 6.055685 5.631822 4.491240 4.293806 4.785985 5.615421 6.466965 5.807612 4.442627 3.706344 5.112970 3.663018 4.302820 3.017539 4.512305 5.102915 4.323039 2.688777 3.182851 3.178105 5.689773 5.232867 5.054617 0.000000 4.920378 4.187706 3.801989 3.380315 2.431132 5.152574 4.982434 3.878851 4.987220 4.789260 5.663448 3.430591 2.449515 7.058681 6.929547 6.399085 5.066005 4.844057 5.491710 6.474250 7.336658 6.669926 5.107327 4.358476 5.674386 4.623681 5.236473 3.966242 5.116797 5.581227 4.960484 3.135638 3.723669 3.707491 6.594756 6.080082 5.995094 0.965010 0.000000 0.965132 4.804040 3.635438 4.199587 4.030847 3.270412 2.346427 3.631005 3.714426 5.760815 6.022097 3.214291 3.343548 8.517030 7.958144 8.336533 7.248943 6.654110 7.220099 7.425962 7.890541 7.840466 6.638504 5.740859 7.228700 4.889913 5.730801 5.085426 7.874122 8.669329 7.391322 6.640594 6.982016 6.735369 6.761952 6.661942 6.011738 4.319335 4.682565 0.000000 5.109255 3.632185 3.091563 3.230499 2.320612 4.763511 4.801633 3.637969 4.335199 4.156218 5.021371 3.081018 2.238411 5.565467 5.522634 4.911501 3.742928 3.712361 4.075746 5.012633 5.913560 5.156828 4.237176 3.685830 4.960105 3.469188 3.929573 2.699689 3.757159 4.329592 3.743679 1.697195 2.257602 2.258576 5.452501 5.006871 4.851293 0.993126 1.566912 5.156646 0.000000 0.983623 3.378192 2.197675 4.067954 3.718070 2.933771 2.097105 3.458027 2.955247 4.345042 4.573578 1.795127 2.234131 7.395674 6.929210 7.261065 5.822467 5.199728 5.764581 6.019746 6.464899 6.525560 6.159300 5.364061 6.903434 3.669647 4.402091 3.971582 6.962618 7.816935 6.620389 5.595543 5.972954 5.521528 5.978289 5.991108 5.112859 3.676454 4.237886 1.546975 4.318772 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0188,-1.7043,-1.0866;2.6867,2.3171,-.1636;1.8425,.3788,-.6377;.6012,-2.6765,1.2989;.9489,-1.8354,1.6626;1.3669,-2.5934,-1.3918;2.3207,-2.3748,-1.3392;.9131,-2.7001,.368;.9304,-1.7316,-1.5034;2.576,3.294,-.1194;2.8525,3.6203,-.9843;2.6836,.5357,-.158;2.4456,.2965,.7652;-3.5912,.5827,-1.156;-3.2143,-.2646,-1.474;-3.4597,.5262,-.1873;-.181,3.4039,.2611;.7825,3.3932,.0751;-.6054,3.0136,-.5276;-1.4528,2.1055,-1.875;-1.5209,2.4081,-2.7888;-2.3001,1.6376,-1.6677;-2.0694,-2.4432,.9686;-1.0991,-2.5576,1.1423;-2.5105,-3.1948,1.3829;.0976,-.0247,-1.103;-.3699,.7622,-1.4669;-.2124,-.0901,-.1884;-2.8779,.1065,1.5161;-3.5291,.1191,2.2289;-2.6312,-.8406,1.3946;-.5357,1.4538,2.188;-1.3653,.9871,1.9537;-.4152,2.145,1.4971;-2.1701,-1.7877,-1.7527;-2.2109,-2.1323,-.8366;-1.3441,-1.2735,-1.7526;1.562,-.227,2.2484;1.9723,-.1809,3.1206;4.4324,-2.155,-.3401;.7913,.3989,2.2696;3.6455,-.8757,-.7104; 0.3397439 0.2959288 0.2289232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74338979803 -1070.74338980 1 1.067082336095e+03 -5.117238721282e+03 1.685359939694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.22D+01 1.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.09D+00 1.41D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.19D-02 1.37D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.32D-05 5.34D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.16D-07 2.24D-05. 67 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.29D-10 6.91D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.88D-14 2.14D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.70D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.958 -0.664 158.149 0.379 -1.641 152.283 147.942 -0.353 145.676 0.208 -2.374 143.637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15240.600S Tue Nov 5 04:57:17 2024 -19.13411 -19.13020 -19.13002 -19.12902 -19.12719 -19.12296 -19.12256 -19.12231 -19.11642 -19.11640 -19.11545 -19.11378 -19.11095 -19.11092 -1.03291 -1.02588 -1.02354 -1.01804 -1.01500 -1.01306 -1.01274 -1.00826 -1.00556 -1.00261 -0.99573 -0.99360 -0.99164 -0.98790 -0.54753 -0.54220 -0.53873 -0.53672 -0.53456 -0.53403 -0.53051 -0.52614 -0.52609 -0.52514 -0.52364 -0.52277 -0.52064 -0.51681 -0.44102 -0.43737 -0.43339 -0.42876 -0.41622 -0.40729 -0.40509 -0.40095 -0.39411 -0.39271 -0.38499 -0.38382 -0.37953 -0.36601 -0.33377 -0.33124 -0.32874 -0.32813 -0.32540 -0.32418 -0.32142 -0.31933 -0.31876 -0.31794 -0.31683 -0.31566 -0.31353 -0.31218 -0.00376 0.02850 0.03418 0.04290 0.05882 0.06170 0.07457 0.07679 0.08382 0.09571 0.10230 0.10819 0.11254 0.11389 0.11618 0.12459 0.12889 0.13208 0.14216 0.14664 0.15170 0.15377 0.16237 0.16653 0.16753 0.17238 0.17489 0.18129 0.18432 0.18659 0.18723 0.19201 0.19705 0.20708 0.20740 0.21060 0.21403 0.22462 0.22729 0.23057 0.23351 0.23958 0.24138 0.24362 0.25031 0.25169 0.25375 0.26005 0.26525 0.26975 0.27187 0.27494 0.27539 0.28117 0.28270 0.28490 0.28657 0.29145 0.29327 0.29746 0.30136 0.30391 0.30766 0.30975 0.31623 0.33105 0.33359 0.35061 0.36249 0.38191 0.38772 0.40644 0.41171 0.42747 0.43571 0.44451 0.46655 0.47341 0.47717 0.48986 0.49116 0.50631 0.51275 0.51405 0.51892 0.52936 0.54399 0.55223 0.55611 0.56023 0.56611 0.57564 0.57778 0.58463 0.58884 0.59468 0.60153 0.60630 0.61848 0.62754 0.63688 0.64358 0.64945 0.65837 0.66967 0.67515 0.67740 0.68365 0.70147 0.71319 0.71998 0.74225 0.92941 0.94135 0.95287 0.96478 0.97059 0.97557 0.98221 0.99632 1.00124 1.00217 1.01098 1.01690 1.02488 1.02833 1.02943 1.04041 1.04511 1.05445 1.05672 1.05993 1.06561 1.07212 1.07938 1.08440 1.08945 1.09591 1.09969 1.10572 1.10941 1.11404 1.11891 1.12565 1.12785 1.13077 1.13561 1.14082 1.15868 1.16304 1.17587 1.18278 1.19987 1.23921 1.24697 1.25139 1.25652 1.26969 1.27708 1.27764 1.28958 1.29677 1.30303 1.30888 1.31117 1.31540 1.32148 1.33217 1.34769 1.35418 1.35925 1.36199 1.36629 1.37602 1.39508 1.39720 1.41103 1.41859 1.43183 1.43269 1.44515 1.45642 1.46219 1.46807 1.48068 1.49112 1.49730 1.50908 1.51611 1.51872 1.53756 1.53909 1.55500 1.56609 1.56959 1.58151 1.58826 1.59306 1.61126 1.61328 1.62477 1.63646 1.64344 1.66067 1.67173 1.68437 1.68687 1.70159 1.71058 1.71909 1.73808 1.73962 1.75106 1.75583 1.77122 1.78862 1.79444 1.79675 1.80706 1.82262 1.82314 1.85274 1.86443 1.87879 2.02715 2.03604 2.03783 2.04256 2.04719 2.05457 2.11287 2.16433 2.23593 2.24547 2.25308 2.27140 2.29369 2.30735 2.31758 2.32229 2.33209 2.33680 2.35024 2.36005 2.37283 2.39487 2.41132 2.44348 2.44942 2.46703 2.48359 2.55897 2.57048 2.57368 2.58045 2.59343 2.59537 2.60327 2.65611 2.67119 2.69448 2.70267 2.71988 2.72423 2.72582 2.74391 2.75319 2.75496 2.75981 2.77356 2.77667 2.79354 2.79823 2.82550 2.83418 2.84436 2.85451 2.87269 2.88224 2.91442 3.07205 3.07279 3.07837 3.08217 3.08822 3.09304 3.10037 3.10145 3.11071 3.11500 3.12267 3.12739 3.13060 3.13416 3.13656 3.14017 3.14494 3.14904 3.15152 3.15356 3.16285 3.16611 3.18048 3.18585 3.18972 3.19139 3.19730 3.22091 3.29555 3.29825 3.30908 3.31106 3.31854 3.32546 3.33324 3.33768 3.35215 3.36163 3.37572 3.37730 3.39189 3.40039 3.67427 3.69057 3.70201 3.70752 3.72111 3.72316 3.73714 3.74085 3.74462 3.75410 3.75914 3.77891 3.78209 3.84859 3.90378 3.90696 3.92296 3.92410 3.93026 3.93216 3.93601 3.93787 3.94518 3.95308 3.95874 3.97243 3.97713 4.00888 5.00768 5.01711 5.02680 5.03072 5.03648 5.04245 5.04543 5.05050 5.05837 5.06182 5.07427 5.08857 5.20763 5.22145 5.36031 5.37684 5.38153 5.40887 5.41993 5.44429 5.44825 5.46068 5.46535 5.48760 5.49400 5.50339 5.51813 5.55076 5.65700 5.66551 5.66845 5.67411 5.67800 5.68339 5.69101 5.70112 5.71304 5.73375 5.75304 5.76732 5.77426 5.81134 49.87965 49.88141 49.89855 49.91227 49.91811 49.92282 49.92560 49.93463 49.93918 49.94635 49.95546 49.95809 49.96800 49.97769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.729326 0.412669 0.376238 -0.788805 0.400217 -0.766070 0.414854 0.392510 0.342372 -0.754036 0.320485 -0.749645 0.394101 -0.720527 0.354133 0.361351 -0.787010 0.411253 0.394077 -0.795641 0.346168 0.415006 -0.793270 0.439200 0.342894 -0.779407 0.480931 0.347448 -0.741860 0.337962 0.427265 -0.786973 0.383569 0.386154 -0.691625 0.371320 0.327464 -0.795032 0.344399 0.313332 0.441020 0.400835 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.015159 0.003922 -0.008844 -0.020882 0.020694 -0.005043 0.018320 -0.034468 -0.011176 0.048972 0.023367 -0.017250 0.007159 -0.009613 -0.00000 -3.32832550e-01 -2.31953352e-01 1.42822834e+00 1.60957938e+02 -6.63924509e-01 1.58148764e+02 3.78691608e-01 -1.64051897e+00 1.52283351e+02 -15.0334 -8.7024 -0.0007 0.0004 0.0010 10.3216 23.4303 30.3664 33.2999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3923 29.6575 32.8579 44.3581 50.0787 52.4456 55.4315 58.8605 63.0946 64.8717 72.1554 74.4790 77.1183 80.8461 93.6411 122.5539 144.9493 155.7745 161.6425 171.2207 176.2678 182.7902 185.5075 195.0079 197.7396 204.4502 207.6118 212.6329 221.0093 225.8772 227.7889 235.6379 245.5630 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF178/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.0858831108 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460986652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.335704 0.000000 3.045834 2.166650 0.000000 4.279690 5.605716 3.824380 0.000000 4.123044 4.857801 3.315502 0.980120 0.000000 2.813567 5.231010 3.103059 2.798773 3.174726 0.000000 1.843051 4.850762 2.881509 3.163407 3.344174 0.979950 0.000000 3.571133 5.348007 3.369750 0.982028 1.557275 1.820533 2.236452 0.000000 3.116549 4.612118 2.456680 2.975606 3.167819 0.972508 1.540702 2.107314 0.000000 5.291550 0.984144 3.050434 6.446546 5.668650 6.143524 5.804190 6.239619 5.466305 0.000000 5.451819 1.548980 3.412851 7.066170 6.355664 6.401819 6.029099 6.748204 5.710232 0.964929 0.000000 2.768182 1.781434 0.980835 4.095939 3.456239 3.612079 3.161927 3.725839 3.166128 2.760687 3.197842 0.000000 3.147624 2.236872 1.529223 3.539117 2.755074 3.764039 3.402934 3.389156 3.399386 3.127991 3.778076 0.982911 0.000000 7.946567 6.588262 5.462230 5.850199 5.865556 5.892919 6.612981 5.778289 5.091325 6.816228 7.125890 6.353829 6.341612 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3.615304 1.850501 3.613099 3.413524 2.879703 3.243605 3.160203 1.940927 4.257311 4.570591 2.809735 3.017751 3.738840 3.341210 3.714324 3.700570 3.679592 3.171286 2.745512 3.373431 2.971666 3.851795 3.590100 4.799122 0.000000 5.048661 3.668643 2.393615 4.518510 4.275587 3.779183 4.134786 4.123203 2.812644 4.111503 4.334228 3.329875 3.622988 3.241285 3.024105 3.352621 3.162331 3.260032 2.450865 1.773116 2.404435 2.128903 4.369732 4.284932 5.325601 0.984977 0.000000 4.616902 3.768338 2.155142 3.092440 2.796619 3.195142 3.600118 2.896319 2.393676 4.385519 4.877981 2.963002 2.850270 3.578419 3.270247 3.305224 3.522981 3.632184 3.146871 3.033844 3.836046 3.087307 3.213100 2.940308 4.170076 0.967936 1.544590 0.000000 7.590696 6.218799 5.195767 4.460565 4.293900 5.810744 6.429304 4.854658 5.196141 6.525393 7.171962 5.823855 5.379604 2.806361 3.031822 1.848262 4.440862 5.126144 4.218123 4.186510 5.066670 3.579781 2.730329 3.225168 3.324444 3.966224 3.952056 3.170036 0.000000 8.443240 7.013655 6.094187 5.073401 4.918692 6.666208 7.291852 5.580705 6.102656 7.270958 7.956633 6.668426 6.153928 3.417043 3.736044 2.451196 5.086426 5.826491 4.952224 5.009878 5.869370 4.358870 3.206955 3.774980 3.568699 4.926980 4.904396 4.109434 0.965500 0.000000 7.150164 6.377997 5.062723 3.718601 3.725442 5.178929 5.860776 4.132061 4.677308 6.819235 7.458522 5.705367 5.240511 3.074504 2.983373 2.248682 5.030281 5.596319 4.759562 4.556118 5.411754 3.953264 1.750860 2.314992 2.357410 3.788098 3.983760 2.986537 0.986236 1.556705 0.000000 6.437425 4.081567 3.846563 4.375196 3.646804 5.728437 5.937875 4.760973 5.091441 4.288703 5.122217 4.087825 3.500271 4.612682 4.851604 3.879654 2.764308 3.156405 3.132415 4.215886 5.162283 4.244144 4.361887 4.183618 5.114491 3.663047 3.723418 2.852281 2.784342 3.277709 3.206984 0.000000 6.743598 4.761383 4.168402 4.209251 3.661579 5.610494 5.977652 4.615359 4.961174 5.015333 5.775439 4.588739 4.051251 3.845509 4.090794 3.030225 3.179349 3.732458 3.292549 3.989656 4.953199 3.796189 3.637757 3.646153 4.373327 3.536576 3.569558 2.660482 1.804116 2.347551 2.292470 0.980295 0.000000 6.415093 3.522683 3.574112 4.931442 4.210932 5.828790 5.996559 5.149278 5.083523 3.588938 4.360254 3.864145 3.483777 4.423496 4.740210 3.837577 1.779719 2.239291 2.211380 3.528445 4.434077 3.718418 4.905910 4.765367 5.737409 3.425175 3.271065 2.806814 3.197054 3.786338 3.719564 0.984641 1.565890 0.000000 6.225231 6.554633 4.694505 4.216912 4.625508 3.645554 4.547898 3.851795 3.111013 7.142662 7.420492 5.612436 5.655856 2.827438 1.867549 3.076965 5.913101 6.237004 5.196350 3.960634 4.370331 3.428790 2.800933 3.181299 3.453738 2.944894 3.134400 3.026757 3.843759 4.619094 3.318885 5.357950 4.699411 5.395167 0.000000 6.249441 6.651088 4.772407 3.572781 4.039726 3.649928 4.565893 3.396082 3.236224 7.271483 7.665035 5.615593 5.490762 3.062398 2.213851 3.008084 5.997932 6.350015 5.399429 4.428548 4.990221 3.861408 1.837256 2.309354 2.478983 3.137176 3.487801 2.929957 3.315536 4.025411 2.612173 4.981451 4.269843 5.192969 0.979588 0.000000 5.421295 5.627193 3.758754 3.881264 4.151839 3.036793 3.849023 3.409907 2.333533 6.236821 6.492452 4.694522 4.813175 2.975059 2.143141 3.188245 5.223648 5.444390 4.519547 3.383033 3.828776 3.065226 3.049428 3.176346 3.857919 2.014928 2.274870 2.264494 3.865472 4.750368 3.427639 4.860064 4.341372 4.807351 0.972926 1.525711 0.000000 4.397763 3.681755 2.962285 2.797236 1.818200 4.346144 4.249607 3.173845 4.091325 4.362575 5.188225 2.762296 1.804069 6.229082 6.055685 5.631822 4.491240 4.293806 4.785985 5.615421 6.466965 5.807612 4.442627 3.706344 5.112970 3.663018 4.302820 3.017539 4.512305 5.102915 4.323039 2.688777 3.182851 3.178105 5.689773 5.232867 5.054617 0.000000 4.920378 4.187706 3.801989 3.380315 2.431132 5.152574 4.982434 3.878851 4.987220 4.789260 5.663448 3.430591 2.449515 7.058681 6.929547 6.399085 5.066005 4.844057 5.491710 6.474250 7.336658 6.669926 5.107327 4.358476 5.674386 4.623681 5.236473 3.966242 5.116797 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6.464899 6.525560 6.159300 5.364061 6.903434 3.669647 4.402091 3.971582 6.962618 7.816935 6.620389 5.595543 5.972954 5.521528 5.978289 5.991108 5.112859 3.676454 4.237886 1.546975 4.318772 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3397439 0.2959288 0.2289232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74338979804 -1070.74338980 1 1.067082351230e+03 -5.117238726197e+03 1.685359929473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT182.100S Tue Nov 5 04:57:41 2024 -19.13411 -19.13020 -19.13002 -19.12902 -19.12719 -19.12296 -19.12256 -19.12231 -19.11643 -19.11640 -19.11545 -19.11378 -19.11095 -19.11092 -1.03291 -1.02588 -1.02354 -1.01804 -1.01500 -1.01306 -1.01274 -1.00826 -1.00556 -1.00261 -0.99573 -0.99360 -0.99164 -0.98790 -0.54753 -0.54220 -0.53873 -0.53672 -0.53456 -0.53403 -0.53051 -0.52614 -0.52609 -0.52514 -0.52364 -0.52277 -0.52064 -0.51681 -0.44102 -0.43737 -0.43339 -0.42876 -0.41622 -0.40729 -0.40509 -0.40095 -0.39411 -0.39271 -0.38499 -0.38382 -0.37953 -0.36601 -0.33377 -0.33124 -0.32874 -0.32813 -0.32540 -0.32418 -0.32142 -0.31933 -0.31876 -0.31794 -0.31683 -0.31566 -0.31353 -0.31218 -0.00376 0.02850 0.03418 0.04290 0.05882 0.06170 0.07457 0.07679 0.08382 0.09571 0.10230 0.10819 0.11254 0.11389 0.11618 0.12459 0.12889 0.13208 0.14216 0.14664 0.15170 0.15377 0.16237 0.16653 0.16753 0.17238 0.17489 0.18129 0.18432 0.18659 0.18723 0.19201 0.19705 0.20708 0.20740 0.21060 0.21403 0.22462 0.22729 0.23057 0.23351 0.23958 0.24138 0.24362 0.25031 0.25169 0.25375 0.26005 0.26525 0.26975 0.27187 0.27494 0.27539 0.28117 0.28270 0.28490 0.28657 0.29145 0.29327 0.29746 0.30136 0.30391 0.30766 0.30975 0.31623 0.33105 0.33359 0.35061 0.36249 0.38191 0.38772 0.40644 0.41171 0.42747 0.43571 0.44451 0.46655 0.47341 0.47717 0.48986 0.49116 0.50631 0.51275 0.51405 0.51892 0.52936 0.54399 0.55223 0.55611 0.56023 0.56611 0.57564 0.57778 0.58463 0.58884 0.59468 0.60153 0.60630 0.61848 0.62754 0.63688 0.64358 0.64945 0.65837 0.66967 0.67515 0.67740 0.68365 0.70147 0.71319 0.71998 0.74225 0.92941 0.94135 0.95287 0.96478 0.97059 0.97557 0.98221 0.99632 1.00124 1.00217 1.01098 1.01690 1.02488 1.02833 1.02943 1.04041 1.04511 1.05445 1.05672 1.05993 1.06561 1.07212 1.07938 1.08440 1.08945 1.09591 1.09969 1.10572 1.10941 1.11404 1.11891 1.12565 1.12785 1.13077 1.13561 1.14082 1.15868 1.16304 1.17587 1.18278 1.19987 1.23921 1.24697 1.25139 1.25652 1.26969 1.27708 1.27764 1.28958 1.29677 1.30303 1.30888 1.31117 1.31540 1.32148 1.33217 1.34769 1.35418 1.35925 1.36199 1.36629 1.37602 1.39508 1.39720 1.41103 1.41859 1.43183 1.43269 1.44515 1.45642 1.46219 1.46807 1.48068 1.49112 1.49730 1.50908 1.51611 1.51872 1.53756 1.53909 1.55500 1.56609 1.56959 1.58151 1.58826 1.59306 1.61126 1.61328 1.62477 1.63646 1.64344 1.66067 1.67173 1.68437 1.68687 1.70159 1.71058 1.71909 1.73808 1.73962 1.75106 1.75583 1.77122 1.78862 1.79444 1.79675 1.80706 1.82262 1.82314 1.85274 1.86443 1.87879 2.02715 2.03604 2.03783 2.04256 2.04719 2.05457 2.11287 2.16433 2.23593 2.24547 2.25308 2.27140 2.29369 2.30735 2.31758 2.32229 2.33209 2.33680 2.35024 2.36005 2.37283 2.39487 2.41132 2.44348 2.44942 2.46703 2.48359 2.55897 2.57048 2.57368 2.58045 2.59343 2.59537 2.60327 2.65611 2.67119 2.69448 2.70267 2.71988 2.72423 2.72582 2.74391 2.75319 2.75496 2.75981 2.77356 2.77667 2.79354 2.79823 2.82550 2.83418 2.84436 2.85451 2.87269 2.88224 2.91442 3.07205 3.07279 3.07837 3.08217 3.08822 3.09304 3.10037 3.10145 3.11071 3.11500 3.12267 3.12739 3.13060 3.13416 3.13656 3.14017 3.14494 3.14904 3.15152 3.15356 3.16285 3.16611 3.18048 3.18585 3.18972 3.19139 3.19730 3.22091 3.29555 3.29825 3.30908 3.31106 3.31854 3.32546 3.33324 3.33768 3.35215 3.36163 3.37572 3.37730 3.39189 3.40039 3.67427 3.69057 3.70201 3.70752 3.72111 3.72316 3.73714 3.74085 3.74462 3.75410 3.75914 3.77891 3.78209 3.84859 3.90378 3.90696 3.92296 3.92410 3.93026 3.93216 3.93601 3.93787 3.94518 3.95308 3.95874 3.97243 3.97713 4.00888 5.00768 5.01711 5.02680 5.03072 5.03648 5.04245 5.04543 5.05050 5.05837 5.06182 5.07427 5.08857 5.20763 5.22145 5.36031 5.37684 5.38153 5.40887 5.41993 5.44429 5.44825 5.46068 5.46535 5.48760 5.49400 5.50339 5.51813 5.55076 5.65700 5.66551 5.66845 5.67411 5.67800 5.68339 5.69101 5.70112 5.71304 5.73375 5.75304 5.76732 5.77426 5.81134 49.87965 49.88141 49.89855 49.91227 49.91811 49.92282 49.92560 49.93463 49.93918 49.94635 49.95546 49.95809 49.96800 49.97769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.729326 0.412669 0.376238 -0.788805 0.400217 -0.766070 0.414854 0.392510 0.342373 -0.754037 0.320486 -0.749645 0.394101 -0.720527 0.354133 0.361351 -0.787010 0.411253 0.394077 -0.795642 0.346168 0.415006 -0.793269 0.439200 0.342894 -0.779407 0.480931 0.347448 -0.741860 0.337962 0.427265 -0.786973 0.383569 0.386154 -0.691625 0.371320 0.327464 -0.795032 0.344399 0.313332 0.441020 0.400835 -0.00000 -0.8460 -0.5896 3.6302 3.7738 -99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511 5.9908 -20.3716 14.3808 8.6930 -6.6608 -33.3511 8.7952 -36.4869 21.9026 -21.7404 -33.6807 114.7823 -10.3150 44.1730 -20.9034 -2.6305 -3071.8683 -2772.7433 -1068.8384 22.1388 -124.2006 135.1003 -306.2048 53.7102 -203.9959 -804.5626 -634.9185 -638.5947 -197.0360 -95.1465 35.9320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7433898 RMSD=1.507e-09 Dipole=-1.4776328,0.1321277,0.0596571 Quadrupole=17.4756919,-7.7051368,-9.7705551,-18.9790325,11.1570189,12.1694729 PG=C01 [X(H28O14)] 0 1.4166057747 -1.1373421356 -4.1180219775 0 0.7967892918 -3.4332913761 -0.4927252659 0 0.9202664567 -1.3635424742 -1.1214260634 0 -1.5126183973 1.3624948304 -2.2508841525 0 -1.7241808214 0.4481438623 -1.9683275529 0 1.2487566656 1.2873304161 -2.7006473055 0 1.3534748065 0.5006626626 -3.2755296103 0 -0.5569806643 1.3451709888 -2.4763533729 0 1.3995446371 0.9478552399 -1.8018751035 0 0.8524211903 -4.0961761598 0.2325524967 0 1.7793524734 -4.362621578 0.2624255302 0 0.5822504584 -2.1078348312 -1.6634700581 0 -0.3864594596 -1.9413808359 -1.6664890184 0 0.7081667698 2.0795110489 3.1137065502 0 0.9735193331 2.5233039646 2.2807496455 0 -0.2332212568 1.8638933249 2.951815897 0 0.1126890384 -2.4687938072 2.3685751933 0 0.4266160266 -3.0486189715 1.6417407522 0 0.7845031306 -1.7643859372 2.4517627041 0 1.8872025386 -0.3025977108 2.5270845006 0 2.8120481748 -0.3206634877 2.8017978702 0 1.5122085942 0.5543663589 2.8507086187 0 -1.5269387132 2.9692807028 -0.0797670835 0 -1.5779988637 2.3979728505 -0.889549833 0 -2.0830513552 3.738446472 -0.2539406555 0 1.0912492742 0.1441949362 -0.0622537384 0 1.47712143 -0.0746790677 0.8171647335 0 0.1414356066 0.2294027501 0.103557078 0 -1.8779563151 1.497014587 2.192658324 0 -2.666927147 1.7801518211 2.6717705827 0 -1.8354026933 2.0638179339 1.3866906269 0 -2.0595528842 -1.134152702 1.3001653326 0 -1.9976042627 -0.2106531376 1.6231048241 0 -1.282602044 -1.6024871755 1.6829554713 0 1.2126278333 3.0323858088 0.4999060439 0 0.2656406433 3.1514415754 0.2793778111 0 1.3860905062 2.1177513033 0.2171687894 0 -2.0278851943 -1.2473090822 -1.3860429219 0 -2.8241254226 -1.7016488186 -1.6874095106 0 0.686350967 -1.2020305642 -4.7457339817 0 -2.0812299844 -1.2196591798 -0.3947359636 0 1.0923973448 -1.5799638654 -3.3016344705 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4166,-1.1373,-4.118;.7968,-3.4333,-.4927;.9203,-1.3635,-1.1214;-1.5126,1.3625,-2.2509;-1.7242,.4481,-1.9683;1.2488,1.2873,-2.7006;1.3535,.5007,-3.2755;-.557,1.3452,-2.4764;1.3995,.9479,-1.8019;.8524,-4.0962,.2326;1.7794,-4.3626,.2624;.5823,-2.1078,-1.6635;-.3865,-1.9414,-1.6665;.7082,2.0795,3.1137;.9735,2.5233,2.2807;-.2332,1.8639,2.9518;.1127,-2.4688,2.3686;.4266,-3.0486,1.6417;.7845,-1.7644,2.4518;1.8872,-.3026,2.5271;2.812,-.3207,2.8018;1.5122,.5544,2.8507;-1.5269,2.9693,-.0798;-1.578,2.398,-.8895;-2.0831,3.7384,-.2539;1.0912,.1442,-.0623;1.4771,-.0747,.8172;.1414,.2294,.1036;-1.878,1.497,2.1927;-2.6669,1.7802,2.6718;-1.8354,2.0638,1.3867;-2.0596,-1.1342,1.3002;-1.9976,-.2107,1.6231;-1.2826,-1.6025,1.683;1.2126,3.0324,.4999;.2656,3.1514,.2794;1.3861,2.1178,.2172;-2.0279,-1.2473,-1.386;-2.8241,-1.7016,-1.6874;.6864,-1.202,-4.7457;-2.0812,-1.2197,-.3947;1.0924,-1.58,-3.3016; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF178/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.0858831108 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460986652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.335704 0.000000 3.045834 2.166650 0.000000 4.279690 5.605716 3.824380 0.000000 4.123044 4.857801 3.315502 0.980120 0.000000 2.813567 5.231010 3.103059 2.798773 3.174726 0.000000 1.843051 4.850762 2.881509 3.163407 3.344174 0.979950 0.000000 3.571133 5.348007 3.369750 0.982028 1.557275 1.820533 2.236452 0.000000 3.116549 4.612118 2.456680 2.975606 3.167819 0.972508 1.540702 2.107314 0.000000 5.291550 0.984144 3.050434 6.446546 5.668650 6.143524 5.804190 6.239619 5.466305 0.000000 5.451819 1.548980 3.412851 7.066170 6.355664 6.401819 6.029099 6.748204 5.710232 0.964929 0.000000 2.768182 1.781434 0.980835 4.095939 3.456239 3.612079 3.161927 3.725839 3.166128 2.760687 3.197842 0.000000 3.147624 2.236872 1.529223 3.539117 2.755074 3.764039 3.402934 3.389156 3.399386 3.127991 3.778076 0.982911 0.000000 7.946567 6.588262 5.462230 5.850199 5.865556 5.892919 6.612981 5.778289 5.091325 6.816228 7.125890 6.353829 6.341612 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6.464899 6.525560 6.159300 5.364061 6.903434 3.669647 4.402091 3.971582 6.962618 7.816935 6.620389 5.595543 5.972954 5.521528 5.978289 5.991108 5.112859 3.676454 4.237886 1.546975 4.318772 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0188,-1.7043,-1.0866;2.6867,2.3171,-.1636;1.8425,.3788,-.6377;.6012,-2.6765,1.2989;.9489,-1.8354,1.6626;1.3669,-2.5934,-1.3918;2.3207,-2.3748,-1.3392;.9131,-2.7001,.368;.9304,-1.7316,-1.5034;2.576,3.294,-.1194;2.8525,3.6203,-.9843;2.6836,.5357,-.158;2.4456,.2965,.7652;-3.5912,.5827,-1.156;-3.2143,-.2646,-1.474;-3.4597,.5262,-.1873;-.181,3.4039,.2611;.7825,3.3932,.0751;-.6054,3.0136,-.5276;-1.4528,2.1055,-1.875;-1.5209,2.4081,-2.7888;-2.3001,1.6376,-1.6677;-2.0694,-2.4432,.9686;-1.0991,-2.5576,1.1423;-2.5105,-3.1948,1.3829;.0976,-.0247,-1.103;-.3699,.7622,-1.4669;-.2124,-.0901,-.1884;-2.8779,.1065,1.5161;-3.5291,.1191,2.2289;-2.6312,-.8406,1.3946;-.5357,1.4538,2.188;-1.3653,.9871,1.9537;-.4152,2.145,1.4971;-2.1701,-1.7877,-1.7527;-2.2109,-2.1323,-.8366;-1.3441,-1.2735,-1.7526;1.562,-.227,2.2484;1.9723,-.1809,3.1206;4.4324,-2.155,-.3401;.7913,.3989,2.2696;3.6455,-.8757,-.7104; 0.3397439 0.2959288 0.2289232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74338979804 -1070.74338980 1 1.067082351230e+03 -5.117238726197e+03 1.685359929473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13357.900S Tue Nov 5 05:29:32 2024 -19.13411 -19.13020 -19.13002 -19.12902 -19.12719 -19.12296 -19.12256 -19.12231 -19.11643 -19.11640 -19.11545 -19.11378 -19.11095 -19.11092 -1.03291 -1.02588 -1.02354 -1.01804 -1.01500 -1.01306 -1.01274 -1.00826 -1.00556 -1.00261 -0.99573 -0.99360 -0.99164 -0.98790 -0.54753 -0.54220 -0.53873 -0.53672 -0.53456 -0.53403 -0.53051 -0.52614 -0.52609 -0.52514 -0.52364 -0.52277 -0.52064 -0.51681 -0.44102 -0.43737 -0.43339 -0.42876 -0.41622 -0.40729 -0.40509 -0.40095 -0.39411 -0.39271 -0.38499 -0.38382 -0.37953 -0.36601 -0.33377 -0.33124 -0.32874 -0.32813 -0.32540 -0.32418 -0.32142 -0.31933 -0.31876 -0.31794 -0.31683 -0.31566 -0.31353 -0.31218 -0.00376 0.02850 0.03418 0.04290 0.05882 0.06170 0.07457 0.07679 0.08382 0.09571 0.10230 0.10819 0.11254 0.11389 0.11618 0.12459 0.12889 0.13208 0.14216 0.14664 0.15170 0.15377 0.16237 0.16653 0.16753 0.17238 0.17489 0.18129 0.18432 0.18659 0.18723 0.19201 0.19705 0.20708 0.20740 0.21060 0.21403 0.22462 0.22729 0.23057 0.23351 0.23958 0.24138 0.24362 0.25031 0.25169 0.25375 0.26005 0.26525 0.26975 0.27187 0.27494 0.27539 0.28117 0.28270 0.28490 0.28657 0.29145 0.29327 0.29746 0.30136 0.30391 0.30766 0.30975 0.31623 0.33105 0.33359 0.35061 0.36249 0.38191 0.38772 0.40644 0.41171 0.42747 0.43571 0.44451 0.46655 0.47341 0.47717 0.48986 0.49116 0.50631 0.51275 0.51405 0.51892 0.52936 0.54399 0.55223 0.55611 0.56023 0.56611 0.57564 0.57778 0.58463 0.58884 0.59468 0.60153 0.60630 0.61848 0.62754 0.63688 0.64358 0.64945 0.65837 0.66967 0.67515 0.67740 0.68365 0.70147 0.71319 0.71998 0.74225 0.92941 0.94135 0.95287 0.96478 0.97059 0.97557 0.98221 0.99632 1.00124 1.00217 1.01098 1.01690 1.02488 1.02833 1.02943 1.04041 1.04511 1.05445 1.05672 1.05993 1.06561 1.07212 1.07938 1.08440 1.08945 1.09591 1.09969 1.10572 1.10941 1.11404 1.11891 1.12565 1.12785 1.13077 1.13561 1.14082 1.15868 1.16304 1.17587 1.18278 1.19987 1.23921 1.24697 1.25139 1.25652 1.26969 1.27708 1.27764 1.28958 1.29677 1.30303 1.30888 1.31117 1.31540 1.32148 1.33217 1.34769 1.35418 1.35925 1.36199 1.36629 1.37602 1.39508 1.39720 1.41103 1.41859 1.43183 1.43269 1.44515 1.45642 1.46219 1.46807 1.48068 1.49112 1.49730 1.50908 1.51611 1.51872 1.53756 1.53909 1.55500 1.56609 1.56959 1.58151 1.58826 1.59306 1.61126 1.61328 1.62477 1.63646 1.64344 1.66067 1.67173 1.68437 1.68687 1.70159 1.71058 1.71909 1.73808 1.73962 1.75106 1.75583 1.77122 1.78862 1.79444 1.79675 1.80706 1.82262 1.82314 1.85274 1.86443 1.87879 2.02715 2.03604 2.03783 2.04256 2.04719 2.05457 2.11287 2.16433 2.23593 2.24547 2.25308 2.27140 2.29369 2.30735 2.31758 2.32229 2.33209 2.33680 2.35024 2.36005 2.37283 2.39487 2.41132 2.44348 2.44942 2.46703 2.48359 2.55897 2.57048 2.57368 2.58045 2.59343 2.59537 2.60327 2.65611 2.67119 2.69448 2.70267 2.71988 2.72423 2.72582 2.74391 2.75319 2.75496 2.75981 2.77356 2.77667 2.79354 2.79823 2.82550 2.83418 2.84436 2.85451 2.87269 2.88224 2.91442 3.07205 3.07279 3.07837 3.08217 3.08822 3.09304 3.10037 3.10145 3.11071 3.11500 3.12267 3.12739 3.13060 3.13416 3.13656 3.14017 3.14494 3.14904 3.15152 3.15356 3.16285 3.16611 3.18048 3.18585 3.18972 3.19139 3.19730 3.22091 3.29555 3.29825 3.30908 3.31106 3.31854 3.32546 3.33324 3.33768 3.35215 3.36163 3.37572 3.37730 3.39189 3.40039 3.67427 3.69057 3.70201 3.70752 3.72111 3.72316 3.73714 3.74085 3.74462 3.75410 3.75914 3.77891 3.78209 3.84859 3.90378 3.90696 3.92296 3.92410 3.93026 3.93216 3.93601 3.93787 3.94518 3.95308 3.95874 3.97243 3.97713 4.00888 5.00768 5.01711 5.02680 5.03072 5.03648 5.04245 5.04543 5.05050 5.05837 5.06182 5.07427 5.08857 5.20763 5.22145 5.36031 5.37684 5.38153 5.40887 5.41993 5.44429 5.44825 5.46068 5.46535 5.48760 5.49400 5.50339 5.51813 5.55076 5.65700 5.66551 5.66845 5.67411 5.67800 5.68339 5.69101 5.70112 5.71304 5.73375 5.75304 5.76732 5.77426 5.81134 49.87965 49.88141 49.89855 49.91227 49.91811 49.92282 49.92560 49.93463 49.93918 49.94635 49.95546 49.95809 49.96800 49.97769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.729326 0.412669 0.376238 -0.788805 0.400217 -0.766070 0.414854 0.392510 0.342373 -0.754037 0.320486 -0.749645 0.394101 -0.720527 0.354133 0.361351 -0.787010 0.411253 0.394077 -0.795642 0.346168 0.415006 -0.793269 0.439200 0.342894 -0.779407 0.480931 0.347448 -0.741860 0.337962 0.427265 -0.786973 0.383569 0.386154 -0.691625 0.371320 0.327464 -0.795032 0.344399 0.313332 0.441020 0.400835 -0.00000 -0.8460 -0.5896 3.6302 3.7738 -99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511 5.9908 -20.3716 14.3808 8.6930 -6.6608 -33.3511 8.7952 -36.4869 21.9026 -21.7404 -33.6807 114.7823 -10.3150 44.1730 -20.9034 -2.6305 -3071.8683 -2772.7433 -1068.8384 22.1388 -124.2006 135.1003 -306.2048 53.7102 -203.9960 -804.5626 -634.9185 -638.5947 -197.0360 -95.1465 35.9320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7433898 RMSD=1.507e-09 Dipole=-1.4776328,0.1321277,0.0596571 Quadrupole=17.4756919,-7.7051368,-9.7705551,-18.9790325,11.1570189,12.1694729 PG=C01 [X(H28O14)] 0 1.4166057747 -1.1373421356 -4.1180219775 0 0.7967892918 -3.4332913761 -0.4927252659 0 0.9202664567 -1.3635424742 -1.1214260634 0 -1.5126183973 1.3624948304 -2.2508841525 0 -1.7241808214 0.4481438623 -1.9683275529 0 1.2487566656 1.2873304161 -2.7006473055 0 1.3534748065 0.5006626626 -3.2755296103 0 -0.5569806643 1.3451709888 -2.4763533729 0 1.3995446371 0.9478552399 -1.8018751035 0 0.8524211903 -4.0961761598 0.2325524967 0 1.7793524734 -4.362621578 0.2624255302 0 0.5822504584 -2.1078348312 -1.6634700581 0 -0.3864594596 -1.9413808359 -1.6664890184 0 0.7081667698 2.0795110489 3.1137065502 0 0.9735193331 2.5233039646 2.2807496455 0 -0.2332212568 1.8638933249 2.951815897 0 0.1126890384 -2.4687938072 2.3685751933 0 0.4266160266 -3.0486189715 1.6417407522 0 0.7845031306 -1.7643859372 2.4517627041 0 1.8872025386 -0.3025977108 2.5270845006 0 2.8120481748 -0.3206634877 2.8017978702 0 1.5122085942 0.5543663589 2.8507086187 0 -1.5269387132 2.9692807028 -0.0797670835 0 -1.5779988637 2.3979728505 -0.889549833 0 -2.0830513552 3.738446472 -0.2539406555 0 1.0912492742 0.1441949362 -0.0622537384 0 1.47712143 -0.0746790677 0.8171647335 0 0.1414356066 0.2294027501 0.103557078 0 -1.8779563151 1.497014587 2.192658324 0 -2.666927147 1.7801518211 2.6717705827 0 -1.8354026933 2.0638179339 1.3866906269 0 -2.0595528842 -1.134152702 1.3001653326 0 -1.9976042627 -0.2106531376 1.6231048241 0 -1.282602044 -1.6024871755 1.6829554713 0 1.2126278333 3.0323858088 0.4999060439 0 0.2656406433 3.1514415754 0.2793778111 0 1.3860905062 2.1177513033 0.2171687894 0 -2.0278851943 -1.2473090822 -1.3860429219 0 -2.8241254226 -1.7016488186 -1.6874095106 0 0.686350967 -1.2020305642 -4.7457339817 0 -2.0812299844 -1.2196591798 -0.3947359636 0 1.0923973448 -1.5799638654 -3.3016344705 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4166,-1.1373,-4.118;.7968,-3.4333,-.4927;.9203,-1.3635,-1.1214;-1.5126,1.3625,-2.2509;-1.7242,.4481,-1.9683;1.2488,1.2873,-2.7006;1.3535,.5007,-3.2755;-.557,1.3452,-2.4764;1.3995,.9479,-1.8019;.8524,-4.0962,.2326;1.7794,-4.3626,.2624;.5823,-2.1078,-1.6635;-.3865,-1.9414,-1.6665;.7082,2.0795,3.1137;.9735,2.5233,2.2807;-.2332,1.8639,2.9518;.1127,-2.4688,2.3686;.4266,-3.0486,1.6417;.7845,-1.7644,2.4518;1.8872,-.3026,2.5271;2.812,-.3207,2.8018;1.5122,.5544,2.8507;-1.5269,2.9693,-.0798;-1.578,2.398,-.8895;-2.0831,3.7384,-.2539;1.0912,.1442,-.0623;1.4771,-.0747,.8172;.1414,.2294,.1036;-1.878,1.497,2.1927;-2.6669,1.7802,2.6718;-1.8354,2.0638,1.3867;-2.0596,-1.1342,1.3002;-1.9976,-.2107,1.6231;-1.2826,-1.6025,1.683;1.2126,3.0324,.4999;.2656,3.1514,.2794;1.3861,2.1178,.2172;-2.0279,-1.2473,-1.386;-2.8241,-1.7016,-1.6874;.6864,-1.202,-4.7457;-2.0812,-1.2197,-.3947;1.0924,-1.58,-3.3016; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF178/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1294.0858831108 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460986652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.335704 0.000000 3.045834 2.166650 0.000000 4.279690 5.605716 3.824380 0.000000 4.123044 4.857801 3.315502 0.980120 0.000000 2.813567 5.231010 3.103059 2.798773 3.174726 0.000000 1.843051 4.850762 2.881509 3.163407 3.344174 0.979950 0.000000 3.571133 5.348007 3.369750 0.982028 1.557275 1.820533 2.236452 0.000000 3.116549 4.612118 2.456680 2.975606 3.167819 0.972508 1.540702 2.107314 0.000000 5.291550 0.984144 3.050434 6.446546 5.668650 6.143524 5.804190 6.239619 5.466305 0.000000 5.451819 1.548980 3.412851 7.066170 6.355664 6.401819 6.029099 6.748204 5.710232 0.964929 0.000000 2.768182 1.781434 0.980835 4.095939 3.456239 3.612079 3.161927 3.725839 3.166128 2.760687 3.197842 0.000000 3.147624 2.236872 1.529223 3.539117 2.755074 3.764039 3.402934 3.389156 3.399386 3.127991 3.778076 0.982911 0.000000 7.946567 6.588262 5.462230 5.850199 5.865556 5.892919 6.612981 5.778289 5.091325 6.816228 7.125890 6.353829 6.341612 0.000000 7.385183 6.573007 5.165773 5.297553 5.444128 5.139815 5.925174 5.134244 4.396744 6.930173 7.220732 6.095688 6.112581 0.980399 0.000000 7.855695 6.402027 5.323361 5.381110 5.332459 5.871884 6.569310 5.462501 5.109073 6.640440 7.074798 6.143328 5.986011 0.979240 1.530155 0.000000 6.748993 3.096012 3.748849 6.217701 5.539977 6.410627 6.497164 6.202267 5.542756 2.785349 3.286368 4.075312 4.099885 4.647246 5.066536 4.385431 0.000000 6.148815 2.200215 3.273876 6.194440 5.466797 6.191341 6.134820 6.101766 5.364409 1.806792 2.336452 3.440017 3.582102 5.342628 5.635048 5.126837 0.981344 0.000000 6.629842 3.384584 3.598164 6.096642 5.543102 6.006316 6.185148 5.979569 5.082122 3.219744 3.540304 4.134490 4.285146 3.901223 4.295260 3.801345 0.976957 1.559959 0.000000 6.713844 4.484361 3.920740 6.095925 5.815018 5.501333 5.882212 5.807199 4.532255 4.552679 4.650173 4.745791 5.043928 2.721891 2.980137 3.061091 2.804715 3.233849 1.832606 0.000000 7.106204 4.960202 4.478629 6.860420 6.627408 5.941921 6.303644 6.479525 4.979770 4.969472 4.883881 5.301377 5.729115 3.206937 3.426344 3.750795 3.476879 3.804965 2.513523 0.964952 0.000000 7.171766 5.252789 4.450463 5.985725 5.805912 5.605729 6.128530 5.769273 4.670553 5.377509 5.563034 5.322588 5.498979 1.744052 2.119376 2.184401 3.366096 3.952419 2.462788 0.989818 1.567690 0.000000 6.468099 6.823722 5.084016 2.701058 3.156215 4.171625 4.960217 3.053224 3.951724 7.461875 8.050183 5.721354 5.285166 3.998207 3.467452 3.476504 6.185096 6.557064 5.844571 5.399743 6.160678 4.863735 0.000000 5.647047 6.308782 4.521515 1.711643 2.233151 3.536120 4.229211 2.160744 3.435250 7.024246 7.635738 5.056474 4.566551 4.621042 4.071456 4.104846 6.095836 6.331767 5.837038 5.565437 6.347405 5.190164 0.992345 0.000000 7.138070 7.732032 5.983539 3.155681 3.727466 4.805756 5.605618 3.604966 4.723555 8.380632 8.989555 6.577964 6.093780 4.678035 4.152572 4.148819 7.087221 7.480394 6.769406 6.310868 7.055205 5.718663 0.964994 1.567146 0.000000 4.265847 3.615304 1.850501 3.613099 3.413524 2.879703 3.243605 3.160203 1.940927 4.257311 4.570591 2.809735 3.017751 3.738840 3.341210 3.714324 3.700570 3.679592 3.171286 2.745512 3.373431 2.971666 3.851795 3.590100 4.799122 0.000000 5.048661 3.668643 2.393615 4.518510 4.275587 3.779183 4.134786 4.123203 2.812644 4.111503 4.334228 3.329875 3.622988 3.241285 3.024105 3.352621 3.162331 3.260032 2.450865 1.773116 2.404435 2.128903 4.369732 4.284932 5.325601 0.984977 0.000000 4.616902 3.768338 2.155142 3.092440 2.796619 3.195142 3.600118 2.896319 2.393676 4.385519 4.877981 2.963002 2.850270 3.578419 3.270247 3.305224 3.522981 3.632184 3.146871 3.033844 3.836046 3.087307 3.213100 2.940308 4.170076 0.967936 1.544590 0.000000 7.590696 6.218799 5.195767 4.460565 4.293900 5.810744 6.429304 4.854658 5.196141 6.525393 7.171962 5.823855 5.379604 2.806361 3.031822 1.848262 4.440862 5.126144 4.218123 4.186510 5.066670 3.579781 2.730329 3.225168 3.324444 3.966224 3.952056 3.170036 0.000000 8.443240 7.013655 6.094187 5.073401 4.918692 6.666208 7.291852 5.580705 6.102656 7.270958 7.956633 6.668426 6.153928 3.417043 3.736044 2.451196 5.086426 5.826491 4.952224 5.009878 5.869370 4.358870 3.206955 3.774980 3.568699 4.926980 4.904396 4.109434 0.965500 0.000000 7.150164 6.377997 5.062723 3.718601 3.725442 5.178929 5.860776 4.132061 4.677308 6.819235 7.458522 5.705367 5.240511 3.074504 2.983373 2.248682 5.030281 5.596319 4.759562 4.556118 5.411754 3.953264 1.750860 2.314992 2.357410 3.788098 3.983760 2.986537 0.986236 1.556705 0.000000 6.437425 4.081567 3.846563 4.375196 3.646804 5.728437 5.937875 4.760973 5.091441 4.288703 5.122217 4.087825 3.500271 4.612682 4.851604 3.879654 2.764308 3.156405 3.132415 4.215886 5.162283 4.244144 4.361887 4.183618 5.114491 3.663047 3.723418 2.852281 2.784342 3.277709 3.206984 0.000000 6.743598 4.761383 4.168402 4.209251 3.661579 5.610494 5.977652 4.615359 4.961174 5.015333 5.775439 4.588739 4.051251 3.845509 4.090794 3.030225 3.179349 3.732458 3.292549 3.989656 4.953199 3.796189 3.637757 3.646153 4.373327 3.536576 3.569558 2.660482 1.804116 2.347551 2.292470 0.980295 0.000000 6.415093 3.522683 3.574112 4.931442 4.210932 5.828790 5.996559 5.149278 5.083523 3.588938 4.360254 3.864145 3.483777 4.423496 4.740210 3.837577 1.779719 2.239291 2.211380 3.528445 4.434077 3.718418 4.905910 4.765367 5.737409 3.425175 3.271065 2.806814 3.197054 3.786338 3.719564 0.984641 1.565890 0.000000 6.225231 6.554633 4.694505 4.216912 4.625508 3.645554 4.547898 3.851795 3.111013 7.142662 7.420492 5.612436 5.655856 2.827438 1.867549 3.076965 5.913101 6.237004 5.196350 3.960634 4.370331 3.428790 2.800933 3.181299 3.453738 2.944894 3.134400 3.026757 3.843759 4.619094 3.318885 5.357950 4.699411 5.395167 0.000000 6.249441 6.651088 4.772407 3.572781 4.039726 3.649928 4.565893 3.396082 3.236224 7.271483 7.665035 5.615593 5.490762 3.062398 2.213851 3.008084 5.997932 6.350015 5.399429 4.428548 4.990221 3.861408 1.837256 2.309354 2.478983 3.137176 3.487801 2.929957 3.315536 4.025411 2.612173 4.981451 4.269843 5.192969 0.979588 0.000000 5.421295 5.627193 3.758754 3.881264 4.151839 3.036793 3.849023 3.409907 2.333533 6.236821 6.492452 4.694522 4.813175 2.975059 2.143141 3.188245 5.223648 5.444390 4.519547 3.383033 3.828776 3.065226 3.049428 3.176346 3.857919 2.014928 2.274870 2.264494 3.865472 4.750368 3.427639 4.860064 4.341372 4.807351 0.972926 1.525711 0.000000 4.397763 3.681755 2.962285 2.797236 1.818200 4.346144 4.249607 3.173845 4.091325 4.362575 5.188225 2.762296 1.804069 6.229082 6.055685 5.631822 4.491240 4.293806 4.785985 5.615421 6.466965 5.807612 4.442627 3.706344 5.112970 3.663018 4.302820 3.017539 4.512305 5.102915 4.323039 2.688777 3.182851 3.178105 5.689773 5.232867 5.054617 0.000000 4.920378 4.187706 3.801989 3.380315 2.431132 5.152574 4.982434 3.878851 4.987220 4.789260 5.663448 3.430591 2.449515 7.058681 6.929547 6.399085 5.066005 4.844057 5.491710 6.474250 7.336658 6.669926 5.107327 4.358476 5.674386 4.623681 5.236473 3.966242 5.116797 5.581227 4.960484 3.135638 3.723669 3.707491 6.594756 6.080082 5.995094 0.965010 0.000000 0.965132 4.804040 3.635438 4.199587 4.030847 3.270412 2.346427 3.631005 3.714426 5.760815 6.022097 3.214291 3.343548 8.517030 7.958144 8.336533 7.248943 6.654110 7.220099 7.425962 7.890541 7.840466 6.638504 5.740859 7.228700 4.889913 5.730801 5.085426 7.874122 8.669329 7.391322 6.640594 6.982016 6.735369 6.761952 6.661942 6.011738 4.319335 4.682565 0.000000 5.109255 3.632185 3.091563 3.230499 2.320612 4.763511 4.801633 3.637969 4.335199 4.156218 5.021371 3.081018 2.238411 5.565467 5.522634 4.911501 3.742928 3.712361 4.075746 5.012633 5.913560 5.156828 4.237176 3.685830 4.960105 3.469188 3.929573 2.699689 3.757159 4.329592 3.743679 1.697195 2.257602 2.258576 5.452501 5.006871 4.851293 0.993126 1.566912 5.156646 0.000000 0.983623 3.378192 2.197675 4.067954 3.718070 2.933771 2.097105 3.458027 2.955247 4.345042 4.573578 1.795127 2.234131 7.395674 6.929210 7.261065 5.822467 5.199728 5.764581 6.019746 6.464899 6.525560 6.159300 5.364061 6.903434 3.669647 4.402091 3.971582 6.962618 7.816935 6.620389 5.595543 5.972954 5.521528 5.978289 5.991108 5.112859 3.676454 4.237886 1.546975 4.318772 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0188,-1.7043,-1.0866;2.6867,2.3171,-.1636;1.8425,.3788,-.6377;.6012,-2.6765,1.2989;.9489,-1.8354,1.6626;1.3669,-2.5934,-1.3918;2.3207,-2.3748,-1.3392;.9131,-2.7001,.368;.9304,-1.7316,-1.5034;2.576,3.294,-.1194;2.8525,3.6203,-.9843;2.6836,.5357,-.158;2.4456,.2965,.7652;-3.5912,.5827,-1.156;-3.2143,-.2646,-1.474;-3.4597,.5262,-.1873;-.181,3.4039,.2611;.7825,3.3932,.0751;-.6054,3.0136,-.5276;-1.4528,2.1055,-1.875;-1.5209,2.4081,-2.7888;-2.3001,1.6376,-1.6677;-2.0694,-2.4432,.9686;-1.0991,-2.5576,1.1423;-2.5105,-3.1948,1.3829;.0976,-.0247,-1.103;-.3699,.7622,-1.4669;-.2124,-.0901,-.1884;-2.8779,.1065,1.5161;-3.5291,.1191,2.2289;-2.6312,-.8406,1.3946;-.5357,1.4538,2.188;-1.3653,.9871,1.9537;-.4152,2.145,1.4971;-2.1701,-1.7877,-1.7527;-2.2109,-2.1323,-.8366;-1.3441,-1.2735,-1.7526;1.562,-.227,2.2484;1.9723,-.1809,3.1206;4.4324,-2.155,-.3401;.7913,.3989,2.2696;3.6455,-.8757,-.7104; 0.3397439 0.2959288 0.2289232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.36D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75430769342 -1070.78094195406 -0.026634260641 -1070.78105220028 -0.000110246218 -1070.78107235177 -0.000020151484 -1070.78108287573 -0.000010523962 -1070.78108296006 -0.000000084332 -1070.78108297846 -0.000000018396 -1070.78108297893 -0.000000000469 -1070.78108298 8 1.066985374885e+03 -5.117630430845e+03 1.685810917286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3346.500S Tue Nov 5 05:36:44 2024 -19.13362 -19.12992 -19.12966 -19.12870 -19.12691 -19.12278 -19.12236 -19.12214 -19.11628 -19.11622 -19.11525 -19.11352 -19.11081 -19.11071 -1.03186 -1.02497 -1.02258 -1.01704 -1.01403 -1.01207 -1.01159 -1.00715 -1.00447 -1.00153 -0.99464 -0.99247 -0.99053 -0.98690 -0.54638 -0.54117 -0.53770 -0.53570 -0.53348 -0.53285 -0.52937 -0.52514 -0.52496 -0.52409 -0.52255 -0.52170 -0.51952 -0.51564 -0.44095 -0.43732 -0.43331 -0.42880 -0.41635 -0.40746 -0.40524 -0.40103 -0.39420 -0.39290 -0.38506 -0.38397 -0.37960 -0.36617 -0.33393 -0.33142 -0.32886 -0.32822 -0.32555 -0.32432 -0.32164 -0.31946 -0.31889 -0.31808 -0.31698 -0.31588 -0.31376 -0.31245 -0.00443 0.02721 0.03278 0.04163 0.05716 0.06010 0.07276 0.07573 0.08288 0.09414 0.10081 0.10703 0.11147 0.11290 0.11519 0.12303 0.12776 0.13042 0.14066 0.14494 0.15019 0.15248 0.16063 0.16461 0.16532 0.17010 0.17216 0.17751 0.18049 0.18421 0.18471 0.18942 0.19415 0.20352 0.20479 0.20633 0.20954 0.22063 0.22336 0.22758 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1.90104 1.93464 1.95612 1.96645 1.99081 2.00405 2.02177 2.06735 2.07713 2.09390 2.10305 2.11856 2.14099 2.15240 2.17857 2.18427 2.19181 2.19629 2.22435 2.23207 2.25342 2.26169 2.27364 2.27895 2.28689 2.29929 2.31095 2.31436 2.33590 2.34109 2.36981 2.38565 2.68625 2.71023 2.72215 2.73512 2.74309 2.75055 2.76184 2.76643 2.77677 2.78452 2.79078 2.79979 2.81600 2.83939 2.84671 2.86111 2.87106 2.87938 2.90317 2.91108 2.92002 2.93777 2.95347 2.96860 2.98416 3.00338 3.03144 3.08887 3.11964 3.12173 3.13782 3.15333 3.16176 3.16676 3.17500 3.18309 3.20343 3.20355 3.22056 3.22423 3.24231 3.24823 3.26530 3.27444 3.28359 3.28916 3.29310 3.30066 3.30657 3.31969 3.32875 3.33376 3.34964 3.35433 3.35671 3.36777 3.37183 3.38085 3.38847 3.39448 3.39882 3.40702 3.41161 3.42213 3.42423 3.43373 3.44552 3.45727 3.46305 3.46603 3.47232 3.47719 3.48554 3.49040 3.50286 3.50582 3.50637 3.51408 3.51950 3.52458 3.53221 3.54184 3.54529 3.55045 3.55896 3.57035 3.58202 3.58918 3.60236 3.60662 3.61800 3.62192 3.62805 3.64320 3.65743 3.67870 3.74242 3.77083 3.80183 3.82538 3.83261 3.84379 3.85095 3.86643 3.90606 3.91746 3.93115 3.97115 3.98398 3.99740 4.00383 4.02793 4.03697 4.04088 4.05479 4.06342 4.07152 4.08399 4.10441 4.11975 4.13897 4.14784 4.15338 4.16157 4.16971 4.17305 4.17873 4.18723 4.20696 4.21353 4.22369 4.22625 4.23341 4.24413 4.24876 4.25561 4.27030 4.29471 4.31074 4.32563 4.33841 4.34312 4.35401 4.35984 4.37156 4.37586 4.38465 4.40386 4.40770 4.41046 4.41982 4.43419 4.45109 4.46401 4.64101 4.64384 4.65017 4.65663 4.66239 4.66332 4.72631 4.74610 4.75216 4.76652 4.76842 4.78041 4.78489 4.80060 4.84204 4.85977 4.86430 4.87195 4.87902 4.88641 4.89040 4.90022 4.90664 4.91561 4.92988 4.93735 4.94693 4.97152 5.01751 5.02910 5.03098 5.03730 5.03877 5.04639 5.05397 5.08290 5.11197 5.14185 5.15698 5.16052 5.16838 5.18705 5.18978 5.20182 5.20680 5.21736 5.22874 5.23610 5.24013 5.24825 5.25254 5.26578 5.26786 5.27368 5.27881 5.28657 5.29095 5.29156 5.29809 5.30818 5.31604 5.32085 5.32492 5.33109 5.33940 5.34102 5.35198 5.36299 5.37306 5.37350 5.37872 5.39106 5.39738 5.40072 5.40868 5.41291 5.41977 5.42299 5.43183 5.43386 5.43996 5.44948 5.45155 5.46516 5.46821 5.47460 5.47579 5.49157 5.49629 5.50265 5.51069 5.52227 5.54312 5.55832 5.56226 5.56928 5.57357 5.57792 5.58281 5.58469 5.58537 5.58809 5.59499 5.59800 5.59905 5.60413 5.60964 5.61439 5.62116 5.63038 5.63126 5.63824 5.64810 5.66430 5.68210 5.68326 5.68805 5.69429 5.72007 5.72465 5.73501 5.74300 5.75585 5.75869 5.76919 5.78517 5.79104 5.81989 5.83436 5.85818 5.87085 5.90472 5.90844 5.92185 5.94096 5.96268 5.96941 5.97523 5.98757 6.01059 6.93775 6.95246 6.95596 6.95794 6.96224 6.97396 6.97618 6.99342 7.00025 7.00309 7.00559 7.01295 7.02017 7.03324 7.03648 7.04534 7.05260 7.06236 7.06473 7.08319 7.09007 7.09855 7.11442 7.12077 7.13112 7.14035 7.15275 7.18058 14.35984 14.37435 14.37707 14.37846 14.37954 14.38039 14.38608 14.38828 14.39030 14.39390 14.39609 14.39744 14.39963 14.40197 14.40582 14.40874 14.41761 14.41931 14.42060 14.42697 14.42907 14.43236 14.43568 14.44511 14.44830 14.45062 14.45329 14.45641 14.46653 14.47068 14.47243 14.47752 14.47811 14.48314 14.48857 14.49400 14.49881 14.50272 14.51000 14.52333 14.54555 14.57261 14.66775 14.67398 14.67416 14.67669 14.68151 14.68446 14.69336 14.70265 14.70676 14.70757 14.71414 14.71719 14.75413 14.79142 15.05202 15.05616 15.06012 15.06742 15.06757 15.06977 15.07115 15.07329 15.07845 15.08360 15.08799 15.09323 15.10129 15.12092 50.01487 50.01636 50.01975 50.03090 50.04347 50.04538 50.05105 50.05932 50.06740 50.07093 50.08412 50.10207 50.11034 50.11378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.784929 0.492580 0.387138 -0.895681 0.441088 -0.796696 0.434017 0.448659 0.338060 -0.810081 0.298192 -0.802188 0.396991 -0.799729 0.380553 0.398069 -0.872606 0.459044 0.426735 -0.806029 0.295253 0.484990 -0.806271 0.510241 0.305492 -0.670891 0.463645 0.309665 -0.785040 0.303237 0.489490 -0.918774 0.457504 0.463137 -0.729116 0.382249 0.333963 -0.808848 0.309522 0.284830 0.509624 0.482911 -0.00000 -0.8980 -0.5695 3.5130 3.6705 -98.2098 -123.4561 -89.8015 8.3445 -6.3886 -32.0806 5.6127 -19.6336 14.0210 8.3445 -6.3886 -32.0806 6.9570 -35.7910 21.0210 -20.8730 -32.8088 110.4804 -9.9971 42.7166 -19.9601 -1.8345 -3043.1192 -2730.3841 -1059.5670 16.2879 -122.6125 134.0036 -293.5035 54.5881 -197.3875 -794.8959 -624.7596 -629.0525 -188.7522 -92.5919 34.1820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.781083 RMSD=5.997e-09 Dipole=-1.4341858,0.1476728,0.0815021 Quadrupole=16.9385743,-7.4783293,-9.460245,-18.2085082,10.7550701,11.6666868 PG=C01 [X(H28O14)] 0 1.4166057747 -1.1373421356 -4.1180219775 0 0.7967892918 -3.4332913761 -0.4927252659 0 0.9202664567 -1.3635424742 -1.1214260634 0 -1.5126183973 1.3624948304 -2.2508841525 0 -1.7241808214 0.4481438623 -1.9683275529 0 1.2487566656 1.2873304161 -2.7006473055 0 1.3534748065 0.5006626626 -3.2755296103 0 -0.5569806643 1.3451709888 -2.4763533729 0 1.3995446371 0.9478552399 -1.8018751035 0 0.8524211903 -4.0961761598 0.2325524967 0 1.7793524734 -4.362621578 0.2624255302 0 0.5822504584 -2.1078348312 -1.6634700581 0 -0.3864594596 -1.9413808359 -1.6664890184 0 0.7081667698 2.0795110489 3.1137065502 0 0.9735193331 2.5233039646 2.2807496455 0 -0.2332212568 1.8638933249 2.951815897 0 0.1126890384 -2.4687938072 2.3685751933 0 0.4266160266 -3.0486189715 1.6417407522 0 0.7845031306 -1.7643859372 2.4517627041 0 1.8872025386 -0.3025977108 2.5270845006 0 2.8120481748 -0.3206634877 2.8017978702 0 1.5122085942 0.5543663589 2.8507086187 0 -1.5269387132 2.9692807028 -0.0797670835 0 -1.5779988637 2.3979728505 -0.889549833 0 -2.0830513552 3.738446472 -0.2539406555 0 1.0912492742 0.1441949362 -0.0622537384 0 1.47712143 -0.0746790677 0.8171647335 0 0.1414356066 0.2294027501 0.103557078 0 -1.8779563151 1.497014587 2.192658324 0 -2.666927147 1.7801518211 2.6717705827 0 -1.8354026933 2.0638179339 1.3866906269 0 -2.0595528842 -1.134152702 1.3001653326 0 -1.9976042627 -0.2106531376 1.6231048241 0 -1.282602044 -1.6024871755 1.6829554713 0 1.2126278333 3.0323858088 0.4999060439 0 0.2656406433 3.1514415754 0.2793778111 0 1.3860905062 2.1177513033 0.2171687894 0 -2.0278851943 -1.2473090822 -1.3860429219 0 -2.8241254226 -1.7016488186 -1.6874095106 0 0.686350967 -1.2020305642 -4.7457339817 0 -2.0812299844 -1.2196591798 -0.3947359636 0 1.0923973448 -1.5799638654 -3.3016344705