Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF267 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:1.6111,.2801,-2.0158;-1.2214,-4.16,-.7217;.3254,-2.746,-1.2791;-.8534,1.4054,-2.5964;-1.4238,.6319,-2.4385;3.4214,1.701,-.4725;2.864,1.2254,-1.1202;.0482,1.0527,-2.4637;3.3437,1.1571,.3316;-1.7388,-4.6867,-.0726;-1.1135,-5.3313,.2724;-.3245,-3.1614,-1.8617;-.9768,-2.4531,-2.0217;1.1033,2.1702,2.6909;1.344,2.786,1.9733;.1768,1.9402,2.4877;-2.3191,-2.9975,1.9641;-2.1157,-3.6383,1.2428;-3.2798,-2.9847,2.0156;2.6253,.1488,1.77;3.1545,-.215,2.4863;2.0537,.8455,2.1773;-.9844,3.0766,-.4284;-.9616,2.4704,-1.2026;-.0529,3.3066,-.2558;1.0438,-1.3057,.0558;1.615,-.8963,.7378;.1185,-1.0948,.316;-1.4781,1.6374,1.7415;-2.2394,2.0091,2.1985;-1.3539,2.1917,.9236;-1.5594,-.8074,.614;-1.6376,.0404,1.1041;-1.8782,-1.5423,1.1901;1.6722,3.5836,.3368;2.3453,2.9495,-.0127;2.0854,4.452,.3118;-2.1476,-1.0121,-1.9658;-3.0782,-1.2087,-2.112;1.9683,-.2801,-2.7125;-2.0441,-.9088,-.9885;1.3713,-.3391,-1.2778; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520755/Gau-1775426.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520755/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF267/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 CONF267 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 12 13 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 29 32 32 32 35 35 38 38 7 8 40 42 10 12 12 5 8 24 38 7 9 36 20 11 18 13 38 15 16 22 35 29 18 19 34 21 22 27 24 25 31 35 27 28 42 32 30 31 33 33 34 41 36 37 39 41 1.807 1.8 0.9627 0.9928 0.9831 1.7611 0.9667 0.974 0.9772 1.7575 1.8574 0.978 0.9739 1.7112 1.8979 0.962 1.7238 0.9761 1.8576 0.9759 0.976 1.7093 1.8498 1.8404 0.9861 0.9622 1.7061 0.962 0.9889 1.7828 0.9835 0.9749 1.6575 1.845 0.9792 0.9841 1.6794 1.7282 0.9625 0.9959 1.7269 0.9824 0.9867 1.6772 0.9886 0.962 0.9623 0.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 7 8 8 40 5 5 8 7 7 9 6 2 2 11 2 2 3 15 15 16 18 18 19 9 9 9 21 21 22 24 24 25 27 27 28 16 16 16 30 30 31 28 28 28 33 33 34 15 15 15 25 25 36 5 5 5 13 13 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 40 42 40 42 42 8 24 24 9 36 36 20 11 18 18 3 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 28 42 42 30 31 33 31 33 33 33 34 41 34 41 41 25 36 37 36 37 37 13 39 41 39 41 41 120.0517 113.9462 97.2011 113.0693 104.0586 105.3418 103.3968 108.4568 99.6652 103.2815 100.0362 97.7871 162.3082 104.6888 107.036 106.0188 101.3025 100.206 103.6599 103.284 97.5246 106.4168 104.6998 99.7366 105.7252 123.8445 99.0115 94.9963 106.125 121.414 108.8999 105.2252 108.5551 101.2219 105.9525 101.4602 105.6652 117.0756 97.4286 112.6324 105.8794 117.3436 102.8905 107.867 106.8857 96.0726 109.0071 120.3875 114.8038 93.0692 99.0329 119.2385 115.2582 121.9253 106.1031 115.6784 121.266 96.793 116.5176 92.5701 105.8419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 14 14 16 2 1 3 1 1 4 6 1 7 2 2 1 2 4 1 5 14 14 16 2 1 3 1 1 4 6 1 7 2 2 1 2 4 1 5 -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 -2 178.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7162 168.418 173.5159 176.3834 165.2534 170.3321 177.1493 174.8174 178.0149 180.422 169.492 175.3208 178.6342 167.1386 169.6308 178.917 170.545 182.6688 181.5251 190.9992 176.4807 174.8616 191.1865 177.9979 187.7514 178.837 174.3481 178.8275 189.7875 185.5068 184.1062 174.0629 179.5579 180.8 172.4441 174.2947 184.1692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 40 40 42 42 8 8 40 40 42 42 7 7 8 8 40 40 5 5 8 8 8 8 8 24 24 24 7 7 7 9 9 9 11 11 18 18 7 36 6 6 6 2 2 11 11 2 2 2 3 3 3 15 15 15 16 16 16 15 15 15 22 22 22 16 16 16 22 22 22 18 18 18 19 19 19 9 9 21 21 22 22 24 24 24 25 25 25 24 24 24 31 31 31 27 27 27 42 42 42 16 16 16 30 30 30 31 31 31 28 28 28 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 6 6 26 26 26 26 26 26 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 9 9 20 20 20 17 17 17 17 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 5 24 5 24 5 24 9 36 9 36 9 36 27 28 27 28 27 28 25 31 25 31 13 39 41 13 39 41 15 25 37 15 25 37 3 13 3 13 20 20 21 22 27 19 34 19 34 5 39 41 5 39 41 9 21 27 9 21 27 30 31 33 30 31 33 25 36 37 25 36 37 28 33 41 28 33 41 28 42 28 42 28 42 16 30 33 16 30 33 15 36 37 15 36 37 33 34 41 33 34 41 28 34 41 28 34 41 28 34 41 5 13 39 5 13 39 5 13 39 -140.7171 -30.4394 77.4023 -172.32 -35.3422 74.9355 111.4265 12.7262 -106.2199 155.0798 3.1321 -95.5682 4.0693 113.9171 -118.6593 -8.8115 120.7232 -129.429 134.244 26.8967 26.5779 -80.7694 -16.3268 -168.1254 78.3668 -118.179 90.0224 -23.4854 105.4464 10.04 -131.1089 0.9938 -94.4126 124.4385 -63.7721 -169.8545 48.4148 -57.6676 -49.7712 52.5274 -174.9682 -58.55 51.5145 121.275 12.573 -127.5518 123.7462 154.9301 -49.2114 58.0703 52.4607 -151.6808 -44.3991 3.2269 131.6065 -93.4979 108.6442 -122.9761 11.9195 -106.9371 3.4351 108.8839 153.665 -95.9628 9.486 1.0843 -114.3747 131.1234 107.8772 -7.5818 -122.0837 -61.7899 -179.1615 39.8923 -169.2535 73.3749 -67.5712 -116.8504 -9.2628 108.4695 -143.9429 -16.931 90.6565 113.4078 -126.0022 -0.9288 3.8757 124.4657 -110.4609 -117.2428 -17.3486 116.7939 -5.9974 93.8968 -131.9607 28.627 -89.5663 152.9535 -79.3993 162.4074 44.9272 -23.6822 91.6023 -126.6882 -166.6251 -51.3406 90.3689 77.9433 -166.7723 -25.0628 -73.7621 41.7711 159.2973 38.885 154.4182 -88.0556 176.3379 -68.1288 49.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1275.7704702642 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= 1.51D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 44 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00078 0.00093 0.00224 0.00315 0.00339 0.00355 0.00386 0.00458 0.00493 0.00500 0.00645 0.00682 0.00748 0.00975 0.01032 0.01068 0.01137 0.01226 0.01317 0.01396 0.01501 0.01598 0.01694 0.01845 0.02220 0.02286 0.02564 0.02611 0.02684 0.02906 0.02915 0.03090 0.03232 0.03534 0.03610 0.03660 0.03748 0.03926 0.04128 0.04186 0.04307 0.04347 0.04448 0.04554 0.04579 0.04673 0.04839 0.04878 0.05023 0.05105 0.05149 0.05238 0.05430 0.05490 0.05556 0.05650 0.05766 0.05846 0.05955 0.06015 0.06207 0.06268 0.06366 0.06484 0.06558 0.06638 0.06650 0.06667 0.06889 0.06969 0.07090 0.07146 0.07186 0.07284 0.07304 0.07625 0.07694 0.07788 0.07864 0.07976 0.08123 0.08291 0.08712 0.08817 0.08940 0.09192 0.09791 0.10248 0.11599 0.12963 0.21400 0.37270 0.37729 0.38896 0.40416 0.45071 0.46974 0.47302 0.47825 0.48077 0.48711 0.49071 0.49271 0.49718 0.50166 0.50404 0.50796 0.51126 0.51344 0.51613 0.52857 0.53757 0.54905 0.54971 0.55010 0.55043 0.55057 0.55130 0.65153 -1.65228651e-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 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 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1.73214 1.84768 1.80795 1.90191 1.77345 1.81172 1.80239 1.71149 2.90933 1.83731 1.89275 1.92954 1.78068 1.78701 1.80492 1.81133 1.71110 1.90236 1.83665 1.74558 1.94059 2.19448 1.75693 1.57504 1.86028 2.13706 1.89284 1.84294 1.92275 1.79598 1.84731 1.79770 1.94868 2.06983 1.65236 1.93700 1.85275 2.08283 1.78373 1.89060 1.89346 1.62726 1.89504 2.11501 2.01019 1.55607 1.74614 2.16987 1.97228 2.12397 1.85825 1.94326 2.10025 1.72356 2.09545 1.62557 1.85459 3.10375 3.02518 2.94816 3.03188 3.04360 2.92424 2.97614 3.07160 2.99893 3.13817 3.17742 3.00419 3.05708 3.09874 2.89900 2.93345 3.09791 2.93030 3.17105 3.20432 3.28558 3.06891 3.02663 3.34496 3.14505 3.26453 3.13651 3.03458 3.12968 3.26627 3.23327 3.19512 3.00885 3.15093 3.16182 2.97809 3.04486 3.27461 -2.34312 -0.40308 1.32457 -3.01857 -0.62004 1.32001 1.82969 0.09079 -1.83885 2.70544 0.06699 -1.67190 0.00210 1.95327 -2.07534 -0.12417 2.08890 -2.24312 2.29956 0.37061 0.39744 -1.53151 -0.20168 -2.80546 1.46874 -2.03144 1.64797 -0.36102 1.85487 0.27059 -2.15984 0.01609 -1.56819 2.28457 -1.18672 -3.04440 0.88191 -0.97577 -1.09280 0.75504 -2.92034 -0.83362 1.06593 2.18788 0.18262 -2.09875 2.17917 2.69561 -0.93147 0.96817 0.89038 -2.73671 -0.83707 0.02332 2.32341 -1.57545 1.87766 -2.10543 0.27888 -1.82335 0.08621 1.89024 2.70306 -1.67057 0.13347 -0.03811 -2.00769 2.21982 1.87798 -0.09160 -2.14728 -0.98909 -3.05583 0.73279 -2.89748 1.31897 -1.17560 -2.08566 -0.07797 1.86496 -2.41054 -0.33286 1.67483 1.96742 -2.20526 0.02079 0.03183 2.14233 -1.91481 -2.04185 -0.30556 1.98160 -0.04420 1.69209 -2.30394 0.52958 -1.54101 2.69683 -1.44087 2.77172 0.72638 -0.44032 1.60906 -2.17929 -2.99592 -0.94654 1.54830 1.26669 -2.96711 -0.47228 -1.21136 0.72845 2.85277 0.72437 2.66418 -1.49468 -3.13073 -1.19092 0.93341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001693 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.813741e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 12 13 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 29 32 32 32 35 35 38 38 7 8 40 42 10 12 12 5 8 24 38 7 9 36 20 11 18 13 38 15 16 22 35 29 18 19 34 21 22 27 24 25 31 35 27 28 42 32 30 31 33 33 34 41 36 37 39 41 1.8336 1.8162 0.9653 0.9898 0.9862 1.7753 0.9731 0.9788 0.98 1.7914 1.8335 0.9794 0.9784 1.7474 1.8536 0.9651 1.7655 0.9789 1.8614 0.9791 0.9789 1.7471 1.8417 1.8471 0.9859 0.9651 1.7751 0.9648 0.9891 1.8031 0.9841 0.9789 1.7129 1.8268 0.9805 0.9848 1.7353 1.7652 0.9651 0.9928 1.7741 0.9817 0.9834 1.7228 0.9888 0.9648 0.965 0.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 7 8 8 40 5 5 8 7 7 9 6 2 2 11 2 2 3 15 15 16 18 18 19 9 9 9 21 21 22 24 24 25 27 27 28 16 16 16 30 30 31 28 28 28 33 33 34 15 15 15 25 25 36 5 5 5 13 13 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 40 42 40 42 42 8 24 24 9 36 36 20 11 18 18 3 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 28 42 42 30 31 33 31 33 33 33 34 41 34 41 41 25 36 37 36 37 37 13 39 41 39 41 41 118.5301 117.5228 94.6932 115.2644 99.24 105.8639 103.5869 108.9721 101.6175 103.8022 103.2719 98.065 166.6928 105.2701 108.4412 110.5579 102.016 102.3895 103.413 103.7815 98.0393 109.007 105.2323 100.0219 111.1866 125.7425 100.6609 90.247 106.585 122.4473 108.439 105.5928 110.1608 102.9075 105.8425 102.9997 111.6506 118.6024 94.6735 110.9522 106.1558 119.3464 102.2121 108.3345 108.4886 93.2324 108.5779 121.1727 115.1763 89.1528 100.0378 124.2979 113.0054 121.7245 106.4687 111.3529 120.3245 98.7429 120.0656 93.1378 106.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 14 14 16 2 1 3 1 1 4 6 1 7 2 2 1 2 4 1 5 14 14 16 2 1 3 1 1 4 6 1 7 2 2 1 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3395 168.9175 173.7154 174.3766 167.5579 170.5301 175.9872 171.8288 179.8051 182.0488 172.1225 175.1541 177.5372 166.1029 168.0725 177.4927 167.8936 181.6915 183.5893 188.2559 175.8322 173.415 191.6446 180.1979 187.0554 179.7087 173.8663 179.3203 187.1463 185.261 183.0725 172.3909 180.5344 181.1563 170.6339 174.4545 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 40 40 42 42 8 8 40 40 42 42 7 7 8 8 40 40 5 5 8 8 8 8 8 24 24 24 7 7 7 9 9 9 11 11 18 18 7 36 6 6 6 2 2 11 11 2 2 2 3 3 3 15 15 15 16 16 16 15 15 15 22 22 22 16 16 16 22 22 22 18 18 18 19 19 19 9 9 21 21 22 22 24 24 24 25 25 25 24 24 24 31 31 31 27 27 27 42 42 42 16 16 16 30 30 30 31 31 31 28 28 28 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 6 6 26 26 26 26 26 26 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 9 9 20 20 20 17 17 17 17 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 5 24 5 24 5 24 9 36 9 36 9 36 27 28 27 28 27 28 25 31 25 31 13 39 41 13 39 41 15 25 37 15 25 37 3 13 3 13 20 20 21 22 27 19 34 19 34 5 39 41 5 39 41 9 21 27 9 21 27 30 31 33 30 31 33 25 36 37 25 36 37 28 33 41 28 33 41 28 42 28 42 28 42 16 30 33 16 30 33 15 36 37 15 36 37 33 34 41 33 34 41 28 34 41 28 34 41 28 34 41 5 13 39 5 13 39 5 13 -134.248 -23.0889 75.897 -172.944 -35.5196 75.6395 104.8382 5.2028 -105.3528 155.0119 3.846 -95.7894 0.1089 111.9014 -118.9161 -7.1236 119.6744 -128.5331 131.7518 21.2271 22.7664 -87.7582 -11.5479 -160.7438 84.1591 -116.393 94.4111 -20.686 106.2623 15.4963 -123.7999 0.9086 -89.8574 130.8464 -67.9795 -174.4135 50.5449 -55.8891 -62.6148 43.262 -167.3082 -47.7485 61.0757 125.3378 10.4434 -120.2699 124.8357 154.4287 -53.3813 55.4629 51.0057 -156.8043 -47.96 1.3288 133.1199 -90.2761 107.5764 -120.6325 15.9715 -104.4709 4.9408 108.3145 154.8703 -95.718 7.6556 -2.1844 -115.0353 127.208 107.6111 -5.2398 -122.9966 -56.6568 -175.0871 41.997 -166.0021 75.5676 -67.3484 -119.4925 -4.4639 106.844 -138.1273 -19.0679 95.9607 112.7059 -126.3602 1.2018 1.8048 122.7388 -109.6993 -116.968 -17.4971 113.5816 -2.5156 96.9553 -131.9659 30.3587 -88.2857 154.5252 -82.5393 158.8163 41.6272 -25.2354 92.1945 -124.8725 -171.6455 -54.2156 88.7173 72.5683 -170.0018 -27.0689 -69.4133 41.7422 163.4622 41.5056 152.6611 -85.619 -179.385 -68.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0438406752 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:1.6111,.2801,-2.0158;-1.2214,-4.16,-.7217;.3254,-2.7459,-1.2791;-.8534,1.4054,-2.5964;-1.4238,.6319,-2.4384;3.4214,1.701,-.4725;2.864,1.2254,-1.1202;.0482,1.0527,-2.4637;3.3437,1.1571,.3316;-1.7388,-4.6867,-.0726;-1.1135,-5.3313,.2724;-.3245,-3.1614,-1.8617;-.9768,-2.4531,-2.0217;1.1033,2.1702,2.6909;1.344,2.786,1.9733;.1768,1.9402,2.4877;-2.3191,-2.9974,1.9641;-2.1157,-3.6383,1.2428;-3.2798,-2.9847,2.0156;2.6253,.1488,1.7701;3.1545,-.2149,2.4863;2.0536,.8455,2.1773;-.9844,3.0766,-.4284;-.9616,2.4704,-1.2026;-.0529,3.3066,-.2558;1.0438,-1.3057,.0558;1.615,-.8963,.7377;.1185,-1.0948,.316;-1.4781,1.6374,1.7415;-2.2394,2.0091,2.1985;-1.3539,2.1917,.9236;-1.5594,-.8074,.614;-1.6376,.0404,1.1041;-1.8782,-1.5423,1.1901;1.6722,3.5836,.3368;2.3453,2.9495,-.0127;2.0854,4.452,.3118;-2.1476,-1.0121,-1.9658;-3.0782,-1.2087,-2.112;1.9683,-.2801,-2.7125;-2.0441,-.9088,-.9885;1.3713,-.3391,-1.2778; 0.000000 5.423370 0.000000 3.369402 2.168651 0.000000 2.770731 5.884216 4.512035 0.000000 3.084319 5.094154 3.976606 0.974020 0.000000 2.770937 7.481300 5.478277 4.782496 5.337080 0.000000 1.807020 6.771424 4.716069 4.003749 4.524930 0.978025 0.000000 1.800021 5.640859 3.988721 0.977179 1.531223 3.970367 3.124605 0.000000 3.046527 7.086697 5.190202 5.123503 5.538796 0.973881 1.530560 4.322605 0.000000 6.298263 0.983082 3.079544 6.653401 5.829572 8.221431 7.565525 6.469339 7.755395 0.000000 6.644334 1.540001 3.340892 7.326685 6.557729 8.400803 7.794219 7.042093 7.872036 0.962040 0.000000 3.951564 1.761050 0.966676 4.655705 3.991272 6.293306 5.473655 4.273228 6.075873 2.743681 3.144045 0.000000 3.764066 2.159460 1.527396 3.903062 3.144948 6.245130 5.394080 3.679281 6.102342 3.060795 3.683067 0.976116 0.000000 5.097400 7.557841 6.366668 5.689359 5.921383 3.949818 4.303184 5.378852 3.407697 7.920340 8.187478 7.154796 6.921707 0.000000 4.718464 7.879853 6.497599 5.255150 5.636026 3.387422 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0.4063800 0.2233752 0.2142769 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= 488 488 488 488 488 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= 1.92D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 8.66941409e-01 1.62950084e+00 -2.26513430e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.000108961 0.002538165 -0.000523620 0.001238754 0.001233262 -0.002090672 0.002920022 0.002585642 0.002359129 -0.001433687 0.003671977 -0.001242789 -0.001989271 -0.003113496 0.000306699 0.002346263 0.001874205 -0.000455046 -0.001495583 -0.001466924 -0.002084390 0.003210665 -0.001796934 0.000334816 -0.000438390 -0.002191502 0.002705328 -0.002499371 -0.000329100 0.000622401 0.001783678 -0.002867882 0.001066836 -0.000000909 -0.002926094 -0.001258423 -0.002367487 0.002648480 -0.000624216 0.001334613 -0.000402808 0.002797797 0.000533058 0.002127790 -0.002718294 -0.003304196 -0.000542458 -0.000529615 0.001178239 0.000219400 0.002262580 0.000289643 -0.001162865 -0.001357083 -0.003317550 -0.000085332 0.001115611 0.000868369 -0.000372205 -0.002536886 0.001697737 -0.001304267 0.002162216 -0.000472468 0.000870369 0.000926441 -0.002240244 0.001564098 0.000182052 -0.000039771 -0.000728033 -0.001900535 0.003535168 0.000788928 0.000875960 0.000633672 -0.002978456 -0.002213478 0.000817583 0.001230693 0.001004567 -0.001852920 -0.000045467 0.000576001 0.001088158 -0.000649911 0.001068815 -0.002096195 0.000744904 0.001574807 -0.000139174 0.000247668 -0.000052888 0.000259957 -0.000369223 -0.000666577 0.000065154 0.000728580 0.000908745 0.000091619 0.000597925 0.000116644 -0.002891713 -0.000384066 0.001229060 0.001175945 -0.000283392 -0.000428329 0.000991790 0.002818352 -0.000194923 0.002005951 0.000293929 -0.002615761 -0.002739028 -0.000400251 -0.000860115 0.000968015 -0.001127011 -0.002407369 0.000358196 -0.000018465 0.002017151 0.000034669 -0.001238226 0.000547353 0.003671977 0.001641322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74335010792 -1070.74337174530 -0.000021637382 -1070.74337185245 -0.000000107144 -1070.74337195070 -0.000000098252 -1070.74337196251 -0.000000011812 -1070.74337196262 -0.000000000111 -1070.74337196265 -0.000000000025 -1070.74337196 7 1.067089079032e+03 -5.068224894495e+03 1.662059373336e+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) PT44768.700S Tue Nov 5 10:02:55 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 -0.766742 0.431201 0.337262 -0.749441 0.372006 -0.723232 0.376235 0.372715 0.362303 -0.760130 0.320849 -0.685908 0.360006 -0.734567 0.370521 0.378991 -0.749836 0.434908 0.315746 -0.783562 0.345754 0.414987 -0.780884 0.405511 0.380116 -0.851914 0.455268 0.404262 -0.776585 0.339230 0.435795 -0.915890 0.442905 0.475018 -0.783076 0.418292 0.342561 -0.762794 0.331640 0.326768 0.437498 0.436212 -0.00000 -19.12821 -19.12804 -19.12758 -19.12757 -19.12738 -19.12287 -19.12257 -19.11892 -19.11851 -19.11581 -19.11509 -19.11491 -19.11147 -19.11075 -1.02904 -1.02368 -1.02112 -1.01755 -1.01601 -1.01542 -1.01067 -1.00655 -1.00186 -1.00076 -0.99755 -0.99248 -0.99037 -0.98832 -0.54478 -0.54335 -0.54173 -0.53844 -0.53775 -0.53470 -0.53396 -0.52938 -0.52774 -0.52540 -0.52209 -0.52112 -0.51934 -0.51549 -0.44214 -0.43605 -0.43082 -0.42572 -0.41238 -0.40755 -0.40562 -0.39825 -0.39346 -0.39036 -0.38477 -0.38067 -0.37517 -0.36201 -0.32897 -0.32814 -0.32744 -0.32704 -0.32520 -0.32382 -0.32248 -0.32092 -0.32026 -0.31810 -0.31757 -0.31620 -0.31583 -0.31208 -0.00064 0.02463 0.03742 0.04166 0.05361 0.06278 0.06738 0.08162 0.08937 0.09189 0.10022 0.10865 0.11223 0.11588 0.11658 0.12070 0.13012 0.13488 0.13630 0.13933 0.14487 0.15336 0.15773 0.16319 0.16760 0.17477 0.17557 0.17683 0.18403 0.18856 0.19230 0.19374 0.19919 0.20210 0.20641 0.20991 0.21644 0.22108 0.22516 0.22958 0.23298 0.23789 0.24301 0.24659 0.24752 0.25161 0.25327 0.25765 0.26418 0.26801 0.27100 0.27522 0.27779 0.28035 0.28185 0.28506 0.28762 0.29073 0.29259 0.29581 0.29962 0.30495 0.30590 0.30725 0.31023 0.31602 0.32244 0.33746 0.34498 0.35626 0.37647 0.39123 0.41214 0.42178 0.44000 0.44698 0.45626 0.46607 0.47017 0.47559 0.48526 0.49053 0.49638 0.50820 0.51596 0.52591 0.53687 0.54106 0.54584 0.56214 0.56673 0.57093 0.57441 0.58124 0.59458 0.59675 0.60892 0.62015 0.62364 0.62863 0.63534 0.64534 0.65490 0.65783 0.66434 0.66520 0.66984 0.68052 0.69374 0.70190 0.70744 0.71887 0.93786 0.94664 0.95816 0.96082 0.96959 0.97069 0.98201 0.98522 0.99906 1.00218 1.00616 1.01818 1.02275 1.02470 1.02888 1.03710 1.04247 1.05259 1.05396 1.06203 1.07297 1.07596 1.07998 1.08059 1.08486 1.09466 1.09734 1.10427 1.10728 1.11049 1.11573 1.12023 1.12300 1.12762 1.13742 1.14498 1.14822 1.16029 1.16905 1.17161 1.19279 1.20244 1.21595 1.24351 1.25919 1.27055 1.27295 1.27515 1.28150 1.28256 1.29754 1.30519 1.31678 1.32283 1.33129 1.33712 1.34360 1.34812 1.35345 1.36220 1.36997 1.37857 1.38099 1.38219 1.39385 1.39726 1.41281 1.42346 1.42632 1.44727 1.45417 1.45792 1.46097 1.47547 1.47697 1.49378 1.49811 1.50441 1.52775 1.53668 1.54722 1.54857 1.56539 1.58163 1.58829 1.59489 1.60073 1.61166 1.61605 1.62831 1.64373 1.65573 1.66014 1.68143 1.69446 1.69906 1.70678 1.71944 1.72491 1.73604 1.74858 1.76047 1.76437 1.78501 1.79351 1.80385 1.81049 1.81661 1.84478 1.85335 1.87120 1.90734 2.02313 2.03621 2.03749 2.04254 2.04555 2.05188 2.05821 2.20354 2.21255 2.25002 2.26697 2.26889 2.29677 2.30244 2.31012 2.31397 2.33296 2.33975 2.35367 2.35664 2.36955 2.39992 2.41705 2.42669 2.43545 2.44340 2.47274 2.47791 2.54500 2.56548 2.57166 2.57710 2.58245 2.60544 2.60829 2.67496 2.68951 2.69335 2.70463 2.71758 2.71995 2.72270 2.73786 2.74894 2.76071 2.76755 2.77557 2.78488 2.79784 2.81981 2.82203 2.84442 2.84821 2.86573 2.88940 2.92225 3.06324 3.07218 3.07483 3.08015 3.08605 3.08927 3.09563 3.10065 3.10414 3.10689 3.11634 3.12052 3.12449 3.12702 3.12774 3.13953 3.14510 3.14825 3.16252 3.16376 3.16586 3.16663 3.17376 3.18473 3.18596 3.19444 3.20350 3.21934 3.29820 3.30048 3.30586 3.30854 3.30943 3.31698 3.32560 3.33287 3.34473 3.35194 3.35457 3.35742 3.38613 3.39772 3.68309 3.68685 3.69910 3.70723 3.71624 3.71881 3.72439 3.73183 3.74018 3.74158 3.75759 3.76218 3.76776 3.78830 3.90240 3.91404 3.91841 3.91972 3.92302 3.92657 3.93425 3.93943 3.94367 3.94465 3.96091 3.96182 3.98138 4.03526 4.99536 5.00040 5.01604 5.02313 5.03139 5.04112 5.04347 5.04435 5.04785 5.06785 5.07832 5.08893 5.10002 5.12253 5.37389 5.39118 5.40317 5.41508 5.42076 5.43494 5.43653 5.45223 5.47021 5.47706 5.49057 5.49857 5.53704 5.54028 5.65915 5.66104 5.66248 5.66959 5.67599 5.67780 5.68495 5.70530 5.72033 5.72847 5.73515 5.74372 5.77423 5.78476 49.87748 49.88525 49.90636 49.91243 49.91633 49.92016 49.92434 49.92961 49.93781 49.94008 49.95553 49.96071 49.96947 49.98563 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 -0.751542 0.424810 0.342388 -0.763693 0.376359 -0.736791 0.377686 0.378236 0.371780 -0.757301 0.321633 -0.694519 0.353876 -0.742481 0.371889 0.381166 -0.747002 0.425631 0.318914 -0.776963 0.352212 0.405196 -0.791200 0.402023 0.392330 -0.849357 0.477657 0.387285 -0.761819 0.342104 0.421437 -0.882941 0.434485 0.457331 -0.776551 0.408228 0.349340 -0.746018 0.338235 0.331061 0.420731 0.414155 -0.00000 9.37881090e-01 1.48174618e+00 -2.44187544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3839 3.7662 -0.6207 4.5003 -94.6530 -101.2502 -88.7709 4.5930 8.9772 11.0121 0.2384 -6.3588 6.1204 4.5930 8.9772 11.0121 -49.5004 4.0174 -48.0270 17.7838 38.6684 32.5808 74.5419 61.0288 14.1806 3.8118 -3575.3661 -1589.6860 -1269.5752 226.6296 -112.3208 91.4750 213.5009 108.2908 -15.4262 -1057.2604 -800.5333 -454.0938 -22.2373 49.4714 -102.6918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.743372 1.792E-9 4.021E-6 12.9234772,-4.3639539,-8.5595233,0.7676483,-3.5848714,1.2955337 C01 [X(H28O14)] -0.6746562 -0.854521 1.3962281 0.000000013 0.000004322 -0.000003821 0.000002480 0.000003369 -0.000006289 -0.000002931 -0.000003222 -0.000006024 -0.000002466 0.000001112 -0.000000164 -0.000002074 -0.000000442 -0.000002175 -0.000010051 -0.000001102 -0.000008354 0.000003174 0.000003964 -0.000000157 -0.000004046 0.000003947 0.000002829 0.000006619 0.000005818 0.000009916 -0.000004283 0.000000874 -0.000000515 0.000004425 -0.000002005 -0.000002798 0.000002081 0.000007070 0.000002342 0.000000070 0.000001529 -0.000004059 0.000006452 -0.000003826 -0.000003050 -0.000001779 -0.000000182 0.000005687 -0.000004212 -0.000001498 0.000002593 0.000001008 0.000002680 0.000003013 0.000005184 -0.000006117 -0.000009032 -0.000000189 -0.000004863 -0.000000526 -0.000003708 -0.000002917 -0.000001103 0.000002294 -0.000002648 -0.000002789 0.000002452 -0.000000150 -0.000000292 -0.000005281 -0.000000802 0.000003240 -0.000000248 0.000003156 0.000002597 0.000000510 0.000002012 0.000002058 -0.000000637 0.000001439 -0.000002390 0.000002595 0.000001235 -0.000004372 0.000001433 -0.000001669 -0.000000176 0.000003079 -0.000003870 0.000007244 0.000000334 -0.000000528 0.000004174 0.000001597 -0.000000504 -0.000000620 -0.000011243 0.000000305 0.000001548 0.000005376 -0.000001328 -0.000003063 0.000006467 -0.000007049 -0.000002511 -0.000004835 -0.000002685 0.000012879 0.000004801 -0.000002378 -0.000001783 -0.000001532 0.000003043 -0.000001794 0.000005766 0.000007135 -0.000004832 -0.000003851 0.000000387 0.000001880 -0.000000191 0.000002049 -0.000001680 -0.000002235 -0.000003258 0.000009199 -0.000002417 -0.000002404 0.000003173 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:1.6818,.2354,-2.1724;-1.0783,-4.1527,-.6873;.3345,-2.5737,-1.2605;-.8235,1.3784,-2.6113;-1.3962,.6037,-2.4382;3.4125,1.611,-.4549;2.8901,1.1631,-1.152;.0836,1.0133,-2.5459;3.272,1.0533,.3366;-1.5621,-4.7148,-.0372;-.9161,-5.3632,.2686;-.2897,-3.0509,-1.8344;-.9909,-2.3898,-2.0066;1.0595,2.1781,2.6837;1.3118,2.7848,1.9578;.1191,1.9757,2.5021;-2.3571,-3.067,2.0157;-2.0936,-3.6912,1.2995;-3.3113,-3.1771,2.1096;2.5957,.1134,1.7841;3.118,-.2896,2.488;2.0376,.8101,2.21;-.8987,3.0784,-.4187;-.8761,2.4703,-1.1921;.0369,3.2885,-.2217;.9667,-1.2445,-.0057;1.5525,-.8553,.6776;.0468,-1.0418,.2817;-1.5701,1.704,1.8062;-2.3229,2.1191,2.245;-1.4044,2.2329,.9826;-1.6566,-.7826,.6651;-1.7358,.0571,1.1675;-1.9631,-1.5206,1.2382;1.7386,3.6023,.3636;2.3953,2.9543,.008;2.1474,4.4733,.2916;-2.2,-.9752,-1.9661;-3.1305,-1.1285,-2.1707;2.031,-.3409,-2.8635;-2.144,-.8844,-.9842;1.3987,-.3643,-1.4375; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF267 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:1.6818,.2354,-2.1724;-1.0783,-4.1527,-.6873;.3345,-2.5737,-1.2605;-.8235,1.3784,-2.6113;-1.3962,.6037,-2.4382;3.4125,1.611,-.4549;2.8901,1.1631,-1.152;.0836,1.0133,-2.5459;3.272,1.0533,.3366;-1.5621,-4.7148,-.0372;-.9161,-5.3632,.2686;-.2897,-3.0509,-1.8344;-.9909,-2.3898,-2.0066;1.0595,2.1781,2.6837;1.3118,2.7848,1.9578;.1191,1.9757,2.5021;-2.3571,-3.067,2.0157;-2.0936,-3.6912,1.2995;-3.3113,-3.1771,2.1096;2.5957,.1134,1.7841;3.118,-.2896,2.488;2.0377,.8101,2.21;-.8987,3.0784,-.4187;-.8761,2.4703,-1.1921;.0369,3.2885,-.2217;.9667,-1.2445,-.0057;1.5525,-.8553,.6776;.0468,-1.0418,.2817;-1.5701,1.704,1.8062;-2.3229,2.1191,2.245;-1.4044,2.2329,.9826;-1.6566,-.7826,.6651;-1.7358,.0571,1.1675;-1.9631,-1.5206,1.2382;1.7386,3.6023,.3636;2.3953,2.9543,.008;2.1474,4.4733,.2916;-2.2,-.9752,-1.9661;-3.1305,-1.1285,-2.1707;2.031,-.3409,-2.8635;-2.144,-.8844,-.9842;1.3987,-.3643,-1.4375; Optimization 14H2O CONF267 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/CONF267/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 12 13 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 29 32 32 32 35 35 38 38 7 8 40 42 10 12 12 5 8 24 38 7 9 36 20 11 18 13 38 15 16 22 35 29 18 19 34 21 22 27 24 25 31 35 27 28 42 32 30 31 33 33 34 41 36 37 39 41 1.8336 1.8162 0.9653 0.9898 0.9862 1.7753 0.9731 0.9788 0.98 1.7914 1.8335 0.9794 0.9784 1.7474 1.8536 0.9651 1.7655 0.9789 1.8614 0.9791 0.9789 1.7471 1.8417 1.8471 0.9859 0.9651 1.7751 0.9648 0.9891 1.8031 0.9841 0.9789 1.7129 1.8268 0.9805 0.9848 1.7353 1.7652 0.9651 0.9928 1.7741 0.9817 0.9834 1.7228 0.9888 0.9648 0.965 0.9877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 7 8 8 40 5 5 8 7 7 9 6 2 2 11 2 2 3 15 15 16 18 18 19 9 9 9 21 21 22 24 24 25 27 27 28 16 16 16 30 30 31 28 28 28 33 33 34 15 15 15 25 25 36 5 5 5 13 13 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 40 42 40 42 42 8 24 24 9 36 36 20 11 18 18 3 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 28 42 42 30 31 33 31 33 33 33 34 41 34 41 41 25 36 37 36 37 37 13 39 41 39 41 41 118.5301 117.5228 94.6932 115.2644 99.24 105.8639 103.5869 108.9721 101.6175 103.8022 103.2719 98.065 166.6928 105.2701 108.4412 110.5579 102.016 102.3895 103.413 103.7815 98.0393 109.007 105.2323 100.0219 111.1866 125.7425 100.6609 90.247 106.585 122.4473 108.439 105.5928 110.1608 102.9075 105.8425 102.9997 111.6506 118.6024 94.6735 110.9522 106.1558 119.3464 102.2121 108.3345 108.4886 93.2324 108.5779 121.1727 115.1763 89.1528 100.0378 124.2979 113.0054 121.7245 106.4687 111.3529 120.3245 98.7429 120.0656 93.1378 106.2601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 14 14 16 2 1 3 1 1 4 6 1 7 2 2 1 2 4 1 5 14 14 16 2 1 3 1 1 4 6 1 7 2 2 1 2 4 1 5 -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 -2 177.8356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3395 168.9175 173.7154 174.3766 167.5579 170.5301 175.9872 171.8288 179.8051 182.0488 172.1225 175.1541 177.5372 166.1029 168.0725 177.4927 167.8936 181.6915 183.5893 188.2559 175.8322 173.415 191.6446 180.1979 187.0554 179.7087 173.8663 179.3203 187.1463 185.261 183.0725 172.3909 180.5344 181.1563 170.6339 174.4545 187.619 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 40 40 42 42 8 8 40 40 42 42 7 7 8 8 40 40 5 5 8 8 8 8 8 24 24 24 7 7 7 9 9 9 11 11 18 18 7 36 6 6 6 2 2 11 11 2 2 2 3 3 3 15 15 15 16 16 16 15 15 15 22 22 22 16 16 16 22 22 22 18 18 18 19 19 19 9 9 21 21 22 22 24 24 24 25 25 25 24 24 24 31 31 31 27 27 27 42 42 42 16 16 16 30 30 30 31 31 31 28 28 28 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 6 6 26 26 26 26 26 26 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 9 9 20 20 20 17 17 17 17 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 5 24 5 24 5 24 9 36 9 36 9 36 27 28 27 28 27 28 25 31 25 31 13 39 41 13 39 41 15 25 37 15 25 37 3 13 3 13 20 20 21 22 27 19 34 19 34 5 39 41 5 39 41 9 21 27 9 21 27 30 31 33 30 31 33 25 36 37 25 36 37 28 33 41 28 33 41 28 42 28 42 28 42 16 30 33 16 30 33 15 36 37 15 36 37 33 34 41 33 34 41 28 34 41 28 34 41 28 34 41 5 13 39 5 13 39 5 13 39 -134.248 -23.0889 75.897 -172.944 -35.5196 75.6395 104.8382 5.2028 -105.3528 155.0119 3.846 -95.7894 0.1089 111.9014 -118.9161 -7.1236 119.6744 -128.5331 131.7518 21.2271 22.7664 -87.7582 -11.5479 -160.7438 84.1591 -116.393 94.4111 -20.686 106.2623 15.4963 -123.7999 0.9086 -89.8574 130.8464 -67.9795 -174.4135 50.5449 -55.8891 -62.6148 43.262 -167.3082 -47.7485 61.0757 125.3378 10.4434 -120.2699 124.8357 154.4287 -53.3813 55.4629 51.0057 -156.8043 -47.96 1.3288 133.1199 -90.2761 107.5764 -120.6325 15.9715 -104.4709 4.9408 108.3145 154.8703 -95.718 7.6556 -2.1844 -115.0353 127.208 107.6111 -5.2398 -122.9966 -56.6568 -175.0871 41.997 -166.0021 75.5676 -67.3484 -119.4925 -4.4639 106.844 -138.1273 -19.0679 95.9607 112.7059 -126.3602 1.2018 1.8048 122.7388 -109.6993 -116.968 -17.4971 113.5816 -2.5156 96.9553 -131.9659 30.3587 -88.2857 154.5252 -82.5393 158.8163 41.6272 -25.2354 92.1945 -124.8725 -171.6455 -54.2156 88.7173 72.5683 -170.0018 -27.0689 -69.4133 41.7422 163.4622 41.5056 152.6611 -85.619 -179.385 -68.2295 53.4905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00040 0.00050 0.00089 0.00098 0.00114 0.00139 0.00152 0.00177 0.00187 0.00194 0.00240 0.00246 0.00260 0.00278 0.00297 0.00299 0.00306 0.00352 0.00365 0.00409 0.00436 0.00447 0.00467 0.00476 0.00500 0.00528 0.00573 0.00598 0.00664 0.00679 0.00685 0.00707 0.00767 0.00789 0.00807 0.00858 0.00863 0.00886 0.00905 0.00923 0.00949 0.00979 0.00993 0.01028 0.01051 0.01124 0.01141 0.01163 0.01221 0.01228 0.01245 0.01278 0.01291 0.01318 0.01341 0.01387 0.01390 0.01453 0.01492 0.01501 0.01539 0.01592 0.01639 0.01684 0.01696 0.01730 0.01763 0.01797 0.01801 0.01875 0.01915 0.01923 0.02033 0.02074 0.02453 0.02675 0.03596 0.03711 0.03991 0.04128 0.04216 0.04302 0.04557 0.04653 0.04783 0.05062 0.05366 0.05447 0.06475 0.07900 0.12678 0.31232 0.31783 0.32854 0.35370 0.39839 0.41991 0.42400 0.42923 0.43500 0.43936 0.44265 0.44655 0.45090 0.45464 0.45693 0.45959 0.46582 0.46742 0.46800 0.47380 0.48184 0.52636 0.52671 0.52690 0.52701 0.52766 0.52800 0.52821 Angle between quadratic step and forces= 71.15 degrees. 1 2 0.00066789 0.00000070 0.00000098 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.46497 3.43221 1.82413 1.87043 1.86360 3.35491 1.83880 1.84972 1.85195 3.38533 3.46490 1.85085 1.84893 3.30208 3.50273 1.82370 3.33630 1.84994 3.51751 1.85028 1.84986 3.30161 3.48035 3.49045 1.86310 1.82376 3.35448 1.82314 1.86908 3.40738 1.85963 1.84992 3.23699 3.45208 1.85291 1.86103 3.27934 3.33577 1.82384 1.87613 3.35260 1.85518 1.85834 3.25565 1.86855 1.82323 1.82354 1.86644 2.06874 2.05116 1.65271 2.01174 1.73206 1.84767 1.80793 1.90192 1.77356 1.81169 1.80243 1.71156 2.90934 1.83731 1.89266 1.92960 1.78052 1.78703 1.80490 1.81133 1.71111 1.90253 1.83665 1.74571 1.94057 2.19462 1.75686 1.57511 1.86026 2.13711 1.89262 1.84294 1.92267 1.79607 1.84730 1.79768 1.94867 2.07000 1.65236 1.93648 1.85277 2.08299 1.78394 1.89079 1.89348 1.62721 1.89504 2.11486 2.01021 1.55601 1.74599 2.16941 1.97232 2.12449 1.85823 1.94347 2.10006 1.72339 2.09554 1.62556 1.85459 3.10382 3.02534 2.94817 3.03191 3.04345 2.92444 2.97631 3.07156 2.99898 3.13819 3.17735 3.00410 3.05702 3.09861 2.89904 2.93342 3.09783 2.93030 3.17112 3.20424 3.28569 3.06885 3.02666 3.34483 3.14505 3.26473 3.13651 3.03454 3.12973 3.26632 3.23342 3.19522 3.00879 3.15092 3.16177 2.97812 3.04481 3.27457 -2.34307 -0.40298 1.32465 -3.01844 -0.61993 1.32016 1.82977 0.09081 -1.83875 2.70547 0.06713 -1.67184 0.00190 1.95305 -2.07548 -0.12433 2.08871 -2.24333 2.29950 0.37048 0.39735 -1.53167 -0.20155 -2.80551 1.46885 -2.03144 1.64778 -0.36104 1.85463 0.27046 -2.16072 0.01586 -1.56831 2.28370 -1.18647 -3.04409 0.88217 -0.97545 -1.09283 0.75506 -2.92008 -0.83337 1.06597 2.18756 0.18227 -2.09911 2.17879 2.69529 -0.93168 0.96801 0.89022 -2.73675 -0.83706 0.02319 2.32338 -1.57561 1.87756 -2.10543 0.27876 -1.82336 0.08623 1.89044 2.70300 -1.67059 0.13362 -0.03812 -2.00774 2.22020 1.87817 -0.09145 -2.14670 -0.98885 -3.05585 0.73299 -2.89728 1.31890 -1.17545 -2.08554 -0.07791 1.86478 -2.41078 -0.33280 1.67483 1.96709 -2.20540 0.02098 0.03150 2.14220 -1.91461 -2.04148 -0.30538 1.98237 -0.04391 1.69219 -2.30324 0.52986 -1.54088 2.69697 -1.44058 2.77187 0.72653 -0.44044 1.60910 -2.17944 -2.99578 -0.94624 1.54841 1.26656 -2.96709 -0.47244 -1.21149 0.72854 2.85295 0.72441 2.66444 -1.49433 -3.13086 -1.19083 0.93359 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00068 -0.00200 -0.00003 -0.00057 0.00017 0.00066 -0.00002 0.00005 -0.00000 0.00003 -0.00015 0.00015 0.00006 0.00015 -0.00091 -0.00012 0.00006 -0.00000 0.00002 0.00034 0.00022 0.00008 0.00032 -0.00010 -0.00000 0.00027 -0.00012 0.00006 -0.00018 -0.00024 0.00024 -0.00001 0.00004 -0.00012 -0.00034 -0.00003 0.00025 0.00006 -0.00001 -0.00037 -0.00006 0.00010 0.00025 -0.00011 -0.00011 0.00011 0.00003 -0.00005 -0.00045 0.00012 -0.00029 0.00006 -0.00034 0.00037 0.00035 0.00018 0.00016 0.00030 0.00028 0.00001 -0.00002 0.00024 0.00020 0.00001 -0.00002 0.00040 0.00049 0.00059 0.00069 -0.00052 0.00018 -0.00035 -0.00023 0.00047 -0.00006 0.00031 -0.00023 0.00328 0.00023 -0.00030 0.00320 0.00023 0.00019 -0.00001 -0.00004 0.00213 0.00244 -0.00276 -0.00308 -0.00249 0.00030 0.00013 0.00024 0.00006 0.00036 -0.00036 -0.00034 0.00047 -0.00025 -0.00024 0.00024 -0.00006 -0.00014 0.00021 -0.00008 -0.00017 0.00063 0.00056 0.00034 0.00048 0.00040 0.00019 -0.00024 0.00042 -0.00120 -0.00094 -0.00028 -0.00190 -0.00033 0.00075 -0.00029 -0.00027 0.00081 -0.00024 -0.00002 0.00020 0.00020 0.00042 -0.00008 0.00014 0.00049 -0.00030 -0.00076 0.00040 -0.00039 -0.00085 -0.00084 -0.00034 -0.00336 -0.00040 0.00010 -0.00292 -0.00084 -0.00026 -0.00068 -0.00061 -0.00003 -0.00045 0.00018 -0.00072 0.00048 -0.00009 -0.00099 0.00021 0.00043 -0.00046 0.00073 0.00051 -0.00008 -0.00006 -0.00030 -0.00089 -0.00087 0.00088 0.00030 0.00031 0.00002 0.00015 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00021 -0.00038 -0.00001 0.00001 -0.00017 0.00013 0.00001 -0.00024 0.00001 -0.00018 -0.00005 0.00004 -0.00005 0.00042 -0.00035 0.00003 0.00000 -0.00009 0.00000 0.00001 -0.00013 -0.00001 0.00004 -0.00006 -0.00029 0.00001 -0.00002 -0.00009 0.00032 0.00001 0.00002 0.00027 -0.00002 0.00000 -0.00016 0.00002 0.00001 0.00001 0.00002 -0.00024 -0.00003 0.00013 0.00019 -0.00002 -0.00000 0.00001 -0.00034 -0.00021 0.00004 0.00031 -0.00007 -0.00038 -0.00002 0.00010 -0.00021 -0.00012 0.00008 0.00003 -0.00002 0.00024 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-0.00276 -0.00308 -0.00249 0.00030 0.00013 0.00024 0.00006 0.00036 -0.00036 -0.00034 0.00047 -0.00025 -0.00024 0.00024 -0.00006 -0.00014 0.00021 -0.00008 -0.00017 0.00063 0.00056 0.00034 0.00048 0.00040 0.00019 -0.00024 0.00042 -0.00120 -0.00094 -0.00028 -0.00190 -0.00033 0.00075 -0.00029 -0.00027 0.00081 -0.00024 -0.00002 0.00020 0.00020 0.00042 -0.00008 0.00014 0.00049 -0.00030 -0.00076 0.00040 -0.00039 -0.00085 -0.00084 -0.00034 -0.00336 -0.00040 0.00010 -0.00292 -0.00084 -0.00026 -0.00069 -0.00061 -0.00003 -0.00045 0.00018 -0.00072 0.00048 -0.00009 -0.00099 0.00021 0.00043 -0.00046 0.00073 0.00051 -0.00008 -0.00006 -0.00030 -0.00089 -0.00088 0.00088 0.00030 0.00031 3.46499 3.43236 1.82413 1.87044 1.86361 3.35489 1.83877 1.84973 1.85193 3.38554 3.46452 1.85084 1.84894 3.30191 3.50286 1.82371 3.33606 1.84995 3.51734 1.85023 1.84990 3.30156 3.48077 3.49010 1.86313 1.82377 3.35439 1.82314 1.86909 3.40725 1.85961 1.84996 3.23693 3.45178 1.85292 1.86102 3.27924 3.33608 1.82385 1.87615 3.35287 1.85516 1.85834 3.25549 1.86857 1.82324 1.82354 1.86646 2.06850 2.05113 1.65284 2.01193 1.73205 1.84767 1.80794 1.90158 1.77335 1.81173 1.80274 1.71149 2.90896 1.83729 1.89276 1.92938 1.78039 1.78711 1.80493 1.81131 1.71135 1.90192 1.83664 1.74552 1.94080 2.19440 1.75668 1.57545 1.86026 2.13678 1.89314 1.84296 1.92310 1.79583 1.84733 1.79742 1.94887 2.06925 1.65252 1.93767 1.85271 2.08279 1.78356 1.89007 1.89308 1.62727 1.89511 2.11516 2.01064 1.55647 1.74628 2.17181 1.97163 2.12249 1.85820 1.94290 2.10023 1.72405 2.09552 1.62561 1.85458 3.10385 3.02519 2.94832 3.03196 3.04360 2.92353 2.97620 3.07162 2.99898 3.13821 3.17769 3.00432 3.05710 3.09893 2.89894 2.93342 3.09810 2.93018 3.17118 3.20406 3.28545 3.06909 3.02665 3.34487 3.14492 3.26439 3.13647 3.03479 3.12979 3.26631 3.23305 3.19515 3.00889 3.15117 3.16166 2.97801 3.04492 3.27460 -2.34312 -0.40343 1.32477 -3.01873 -0.61987 1.31981 1.83014 0.09115 -1.83857 2.70563 0.06743 -1.67156 0.00191 1.95303 -2.07524 -0.12413 2.08872 -2.24335 2.29990 0.37098 0.39794 -1.53098 -0.20207 -2.80533 1.46850 -2.03167 1.64825 -0.36110 1.85493 0.27023 -2.15744 0.01609 -1.56861 2.28691 -1.18624 -3.04390 0.88217 -0.97549 -1.09071 0.75751 -2.92284 -0.83645 1.06348 2.18786 0.18240 -2.09887 2.17886 2.69565 -0.93204 0.96767 0.89069 -2.73700 -0.83730 0.02343 2.32332 -1.57576 1.87778 -2.10552 0.27859 -1.82273 0.08679 1.89079 2.70347 -1.67020 0.13380 -0.03836 -2.00732 2.21900 1.87723 -0.09173 -2.14860 -0.98918 -3.05509 0.73269 -2.89756 1.31971 -1.17569 -2.08556 -0.07771 1.86498 -2.41035 -0.33288 1.67497 1.96757 -2.20570 0.02021 0.03190 2.14181 -1.91547 -2.04231 -0.30572 1.97902 -0.04431 1.69229 -2.30616 0.52901 -1.54114 2.69629 -1.44119 2.77184 0.72608 -0.44026 1.60838 -2.17896 -2.99587 -0.94723 1.54862 1.26698 -2.96756 -0.47171 -1.21098 0.72846 2.85289 0.72410 2.66355 -1.49521 -3.12998 -1.19053 0.93390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.005338 0.000668 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.894643e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1268.3614598274 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) -0.0431284299 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.392501 0.000000 3.246164 2.194983 0.000000 2.788449 5.861756 4.334130 0.000000 3.111325 5.078450 3.805049 0.978828 0.000000 2.799489 7.310367 5.256822 4.758924 5.298244 0.000000 1.833584 6.650041 4.528457 3.995849 4.509988 0.979428 0.000000 1.816247 5.611785 3.818584 0.980008 1.539227 3.976270 3.137191 0.000000 3.081021 6.861203 4.932990 5.056558 5.449201 0.978413 1.540717 4.298397 0.000000 6.291720 0.986174 3.110904 6.655703 5.837705 8.058301 7.457561 6.466262 7.535179 0.000000 6.637069 1.550868 3.418048 7.331522 6.569721 8.240045 7.687514 7.041291 7.662589 0.965062 0.000000 3.847172 1.775342 0.973052 4.528516 3.865938 6.110846 5.323106 4.142864 5.851805 2.759966 3.187700 0.000000 3.749973 2.203625 1.532026 3.820121 3.051562 6.148460 5.330683 3.609232 5.959665 3.100006 3.744687 0.978948 0.000000 5.267116 7.484187 6.217819 5.676454 5.894315 3.963456 4.369625 5.445897 3.415992 7.860537 8.161278 7.041057 6.860657 0.000000 4.867694 7.799910 6.326580 5.235873 5.604959 3.407577 3.845943 4.993014 3.077068 8.275477 8.614322 7.141545 6.913438 0.979126 0.000000 5.226998 7.011700 5.907656 5.233793 5.346542 4.441109 4.657391 5.139091 3.934579 7.351024 7.740779 6.651320 6.373265 0.978904 1.540648 0.000000 6.690150 3.181221 4.268630 6.597205 5.851080 7.827858 7.447262 6.588945 7.175136 2.749846 3.225126 4.370124 4.301620 6.295270 6.907113 5.638901 0.000000 6.459507 2.278382 3.701050 6.527517 5.736129 7.842699 7.376446 6.454413 7.226813 1.765494 2.290178 3.672257 3.720162 6.804911 7.346372 6.201324 0.985911 0.000000 7.410171 3.709544 5.001311 7.016315 6.216486 8.643542 8.242130 7.124479 8.023622 3.167513 3.729041 4.970061 4.790320 6.936192 7.545862 6.202620 0.965093 1.550291 0.000000 4.062442 6.148697 4.647895 5.710558 5.831262 2.814730 3.131912 5.086165 1.853564 6.626962 6.680026 5.606469 5.787844 2.726200 2.968942 3.180780 5.890617 6.058061 6.769494 0.000000 4.904856 6.528057 5.197703 6.657384 6.741213 3.515667 3.925827 6.020423 2.540798 6.918287 6.851335 6.158009 6.441690 3.219496 3.604866 3.758332 6.157394 6.335956 7.058038 0.964763 0.000000 4.434218 6.537117 5.137636 5.635106 5.782756 3.103766 3.486310 5.145726 2.256610 6.966594 7.113622 6.056582 6.098500 1.747137 2.118882 2.263794 5.863783 6.177271 6.672252 0.989077 1.566456 0.000000 4.221027 7.238380 5.846005 2.775462 3.232641 4.554237 4.308277 3.123258 4.697498 7.830707 8.469573 6.320152 5.694890 3.777596 3.258956 3.283818 6.769054 7.085773 7.165496 5.084755 5.993904 4.547301 0.000000 3.535288 6.645316 5.187665 1.791439 2.303805 4.435450 3.986763 2.208337 4.642301 7.309569 7.968597 5.589317 4.929253 4.342031 3.848057 3.857737 6.568510 6.756812 6.980277 5.144460 6.092009 4.777048 0.984072 0.000000 3.979009 7.538757 5.960975 3.177915 3.764959 3.776666 3.677455 3.252844 3.971637 8.163576 8.717836 6.549540 6.040367 3.274144 2.574780 3.024813 7.150536 7.454515 7.645201 4.544448 5.444157 4.007350 0.978934 1.563521 0.000000 2.719482 3.620061 1.934158 4.107724 3.862169 3.786412 3.287847 3.511388 3.272764 4.294095 4.536958 2.861157 3.024501 4.353766 4.495471 4.168591 4.295994 4.129860 5.148868 2.775034 3.429058 3.205891 4.726297 4.313086 4.632415 0.000000 3.054256 4.433605 2.862201 4.631594 4.531216 3.290095 3.034926 4.005018 2.591468 5.010701 5.155741 3.811102 4.003514 3.670054 3.866191 3.660394 4.686894 4.660797 5.576507 1.803106 2.459390 2.314655 4.762877 4.522538 4.503055 0.980516 0.000000 3.213491 3.447157 2.192643 3.870950 3.491133 4.348239 3.873163 3.495705 3.846278 4.022611 4.427393 2.937337 2.851369 4.142783 4.364889 3.747107 3.589879 3.554834 4.379228 3.176242 3.855603 3.333388 4.284965 3.918989 4.359492 0.984817 1.567960 0.000000 5.344202 6.384382 5.597349 4.491982 4.388144 5.472435 5.379319 4.706672 5.101863 6.678234 7.262018 6.123962 5.624245 2.812411 3.081718 1.847066 4.840006 5.444159 5.191165 4.459225 5.139805 3.738743 2.700050 3.171535 3.034076 4.290905 4.192221 3.532407 0.000000 6.252876 7.034393 6.432087 5.136192 5.008726 6.359394 6.295119 5.474185 6.006679 7.244925 7.865727 6.892355 6.338798 3.411214 3.706348 2.459668 5.191281 5.891181 5.389277 5.331773 5.955146 4.552903 3.169233 3.745674 3.608406 5.215407 5.130551 4.411478 0.965134 0.000000 4.844370 6.608448 5.581973 3.739473 3.788954 5.065065 4.913568 4.018927 4.865882 7.023953 7.645227 6.090763 5.520519 2.994542 2.938257 2.167057 5.483141 5.972539 5.845927 4.597317 5.392689 3.921540 1.712940 2.250445 2.154441 4.323309 4.286432 3.649801 0.992805 1.565369 0.000000 4.498055 3.677128 3.298548 4.012379 3.408886 5.716583 5.268837 4.069937 5.269669 3.995543 4.656984 3.641664 3.188186 4.496383 4.817577 3.759780 2.744687 3.008885 3.249291 4.487465 5.134472 4.309433 4.081273 3.826209 4.497612 2.746866 3.209967 1.765211 2.737251 3.370390 3.042684 0.000000 4.781862 4.647077 4.135478 4.105817 3.662710 5.617046 5.291719 4.244293 5.173038 4.924693 5.555150 4.556631 4.076444 3.822408 4.165672 2.983745 3.296312 3.767677 3.718820 4.375527 5.042113 3.986566 3.513589 3.482862 3.938822 3.220877 3.447518 2.273759 1.774121 2.399440 2.208694 0.981717 0.000000 5.291555 3.379092 3.554024 4.951980 4.283749 6.447490 6.038975 4.992928 5.902852 3.462674 4.098979 3.818802 3.497064 4.990575 5.457073 4.261140 1.775113 2.175354 2.306668 4.873479 5.375364 4.731045 5.002991 4.797459 5.409190 3.194891 3.621625 2.276835 3.297751 3.793491 3.803550 0.983389 1.595609 0.000000 4.215558 8.317512 6.538556 4.512280 5.164235 2.727146 3.093974 4.231762 2.974829 8.957148 9.350790 7.294645 6.998176 2.805789 1.841720 3.137213 7.999057 8.292046 8.631951 3.863261 4.643600 3.360818 2.800396 3.246280 1.826760 4.921770 4.472614 4.943372 4.078329 4.715461 3.483774 5.553959 5.028572 6.380645 0.000000 3.557427 7.940973 6.034419 4.438976 5.087672 1.747386 2.190533 3.953936 2.119049 8.630055 8.956184 6.831269 6.639590 3.089729 2.237066 3.515630 7.929211 8.122866 8.635705 3.356358 4.146790 3.094253 3.323860 3.517960 2.393035 4.435135 3.958782 4.643143 4.530075 5.288020 3.988421 5.551055 5.177258 6.366625 0.988792 0.000000 4.924260 9.261344 7.440167 5.179939 5.914643 3.217288 3.686874 4.927762 3.600487 9.914139 10.302538 8.189884 7.888829 3.489060 2.515028 3.903635 8.950958 9.255354 9.572384 4.630019 5.334023 4.136580 3.424774 3.918505 2.474159 5.845984 5.375655 5.901606 4.876790 5.416764 4.255754 6.498825 5.945511 7.329364 0.964813 1.565080 0.000000 4.071342 3.604177 3.078392 2.801855 1.833546 6.361682 5.580684 3.082998 6.273678 4.255797 5.088860 2.824034 1.861388 6.495169 6.470458 5.835277 4.500551 4.248743 4.763876 6.184424 6.970614 6.211639 4.529817 3.771354 5.121086 3.734079 4.591738 3.178820 4.669525 5.227084 4.429389 2.693602 3.331730 3.259001 6.472538 6.360328 7.326858 0.000000 5.001758 3.944312 3.863010 3.435224 2.465709 7.297813 6.522001 3.880483 7.213706 4.457875 5.365258 3.446552 2.489115 7.214819 7.217469 6.483090 4.677782 4.436707 4.748702 7.069035 7.839005 7.046842 5.074250 4.357886 5.774121 4.635434 5.487894 4.014556 5.125695 5.540455 4.921530 3.214578 3.807121 3.624503 7.246472 7.207579 8.080762 0.964975 0.000000 0.965286 5.379030 3.230062 3.341821 3.580381 3.394044 2.435074 2.393125 3.704672 6.326874 6.611988 3.713349 3.750240 6.169330 5.790694 6.149167 7.105910 6.750375 7.830452 4.703750 5.461066 5.202474 5.123689 4.375800 4.912093 3.180594 3.610110 3.784247 6.241472 7.148756 5.763573 5.123000 5.531403 5.845406 5.103840 4.385916 5.757209 4.371371 5.266980 0.000000 4.159607 3.450509 3.012166 3.084087 2.210866 6.114028 5.437189 3.316997 5.901859 3.988403 4.810095 2.975822 2.154423 5.752754 5.836168 5.045385 3.715990 3.618823 4.023734 5.578878 6.332340 5.528166 4.192170 3.592321 4.769777 3.280815 4.052953 2.535155 3.849017 4.413615 3.759358 1.722813 2.383857 2.318745 6.084585 6.027017 6.982029 0.987678 1.562180 4.610670 0.000000 0.989787 4.588159 2.458767 3.058270 3.122539 2.986986 2.153763 2.203576 2.943799 5.445601 5.766990 3.197905 3.183883 4.854166 4.631648 4.757492 5.773725 5.545830 6.532864 3.469794 4.286171 3.884834 4.262448 3.642763 4.083609 1.735350 2.176776 2.289620 4.859371 5.794679 4.523233 3.732480 4.097440 4.449562 4.369630 3.754360 5.191608 3.688262 4.651364 1.560062 3.609330 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:-.8142,-2.5428,-.6778;4.1986,-.5743,-.9524;2.1954,-1.4395,-1.1901;-.555,-2.1853,2.0754;.3797,-1.8986,2.1221;-3.0108,-1.3181,-1.9076;-2.3026,-1.8605,-1.5033;-.6824,-2.4015,1.1281;-2.5325,-.5511,-2.2821;4.8602,.155,-1.0062;5.0828,.2278,-1.9424;2.9669,-1.8367,-.7498;2.7473,-1.7651,.2015;-2.6625,2.3876,-.5455;-3.2438,1.6542,-.2576;-2.0142,2.4712,.1832;3.6172,2.4364,-.1053;4.1005,1.6418,-.4323;4.1657,2.7926,.6044;-1.5244,.9754,-2.5808;-1.493,1.4779,-3.4038;-1.9008,1.5804,-1.8948;-2.205,.0272,2.3682;-1.6137,-.7525,2.2639;-2.8591,-.0398,1.6429;.6144,-.3466,-1.4067;-.0722,.1614,-1.8884;.856,.2021,-.6253;-.8947,2.2725,1.6388;-.9331,2.9299,2.3444;-1.3572,1.4661,1.9872;1.4184,1.0693,.8056;.6787,1.6185,1.1445;2.1547,1.6647,.54;-4.0109,.0518,.228;-3.7311,-.5114,-.5351;-4.9596,-.086,.3363;2.0977,-1.3038,1.8838;2.7006,-1.2424,2.6347;-.4165,-3.3353,-1.0592;1.8988,-.3753,1.6122;-.2251,-1.7917,-.9394; 0.4063800 0.2233752 0.2142769 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= 1.92D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74337196269 -1070.74337196 1 1.067089090716e+03 -5.068224896250e+03 1.662059363406e+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. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. 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= 6.08D+01 1.23D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.74D+00 1.42D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.93D-02 1.28D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.58D-05 5.73D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.57D-08 1.71D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.60D-11 6.15D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.99D-14 2.24D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.77D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.523 0.068 157.625 -0.298 0.875 154.438 145.936 0.183 145.714 0.588 1.293 144.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14434.400S Tue Nov 5 10:33:37 2024 -19.12821 -19.12804 -19.12758 -19.12757 -19.12738 -19.12287 -19.12257 -19.11893 -19.11851 -19.11581 -19.11509 -19.11491 -19.11147 -19.11075 -1.02904 -1.02368 -1.02112 -1.01755 -1.01601 -1.01542 -1.01067 -1.00655 -1.00186 -1.00076 -0.99755 -0.99248 -0.99037 -0.98832 -0.54478 -0.54335 -0.54173 -0.53844 -0.53775 -0.53470 -0.53396 -0.52938 -0.52774 -0.52540 -0.52209 -0.52112 -0.51934 -0.51549 -0.44214 -0.43605 -0.43082 -0.42572 -0.41238 -0.40755 -0.40562 -0.39825 -0.39346 -0.39036 -0.38477 -0.38067 -0.37517 -0.36201 -0.32897 -0.32814 -0.32744 -0.32704 -0.32520 -0.32382 -0.32248 -0.32092 -0.32026 -0.31810 -0.31757 -0.31620 -0.31583 -0.31208 -0.00064 0.02463 0.03742 0.04166 0.05361 0.06278 0.06738 0.08162 0.08937 0.09189 0.10022 0.10865 0.11223 0.11588 0.11658 0.12070 0.13012 0.13488 0.13630 0.13933 0.14487 0.15336 0.15773 0.16319 0.16760 0.17477 0.17557 0.17683 0.18403 0.18856 0.19230 0.19374 0.19919 0.20210 0.20641 0.20991 0.21644 0.22108 0.22516 0.22958 0.23298 0.23789 0.24301 0.24659 0.24752 0.25161 0.25327 0.25765 0.26418 0.26801 0.27100 0.27522 0.27779 0.28035 0.28185 0.28506 0.28762 0.29073 0.29259 0.29581 0.29962 0.30495 0.30590 0.30725 0.31023 0.31602 0.32244 0.33746 0.34498 0.35626 0.37647 0.39123 0.41214 0.42178 0.44000 0.44698 0.45626 0.46607 0.47017 0.47559 0.48526 0.49053 0.49638 0.50820 0.51596 0.52591 0.53687 0.54106 0.54584 0.56214 0.56673 0.57093 0.57441 0.58124 0.59458 0.59675 0.60892 0.62015 0.62364 0.62863 0.63534 0.64534 0.65490 0.65783 0.66434 0.66520 0.66984 0.68052 0.69374 0.70190 0.70744 0.71887 0.93786 0.94664 0.95816 0.96082 0.96959 0.97069 0.98201 0.98522 0.99906 1.00218 1.00616 1.01818 1.02275 1.02470 1.02888 1.03710 1.04247 1.05259 1.05396 1.06203 1.07297 1.07596 1.07998 1.08059 1.08486 1.09466 1.09734 1.10427 1.10728 1.11049 1.11573 1.12023 1.12300 1.12762 1.13742 1.14498 1.14822 1.16029 1.16905 1.17161 1.19279 1.20244 1.21595 1.24351 1.25919 1.27055 1.27295 1.27515 1.28150 1.28256 1.29754 1.30519 1.31678 1.32283 1.33129 1.33712 1.34360 1.34812 1.35345 1.36220 1.36997 1.37857 1.38099 1.38219 1.39385 1.39726 1.41281 1.42346 1.42632 1.44727 1.45417 1.45792 1.46097 1.47547 1.47697 1.49378 1.49811 1.50441 1.52775 1.53668 1.54722 1.54857 1.56539 1.58163 1.58829 1.59489 1.60073 1.61166 1.61605 1.62831 1.64373 1.65573 1.66014 1.68143 1.69446 1.69906 1.70678 1.71944 1.72491 1.73604 1.74858 1.76047 1.76437 1.78501 1.79351 1.80385 1.81049 1.81661 1.84478 1.85335 1.87120 1.90734 2.02313 2.03621 2.03749 2.04254 2.04555 2.05188 2.05821 2.20354 2.21255 2.25002 2.26697 2.26889 2.29677 2.30244 2.31012 2.31397 2.33296 2.33975 2.35367 2.35664 2.36955 2.39992 2.41705 2.42669 2.43545 2.44340 2.47274 2.47791 2.54500 2.56548 2.57166 2.57710 2.58245 2.60544 2.60829 2.67496 2.68951 2.69335 2.70463 2.71758 2.71995 2.72270 2.73786 2.74894 2.76071 2.76755 2.77557 2.78488 2.79784 2.81981 2.82203 2.84442 2.84821 2.86573 2.88940 2.92225 3.06324 3.07218 3.07483 3.08015 3.08605 3.08927 3.09563 3.10065 3.10414 3.10689 3.11634 3.12052 3.12449 3.12702 3.12774 3.13953 3.14510 3.14825 3.16252 3.16376 3.16586 3.16663 3.17376 3.18473 3.18596 3.19444 3.20350 3.21934 3.29820 3.30048 3.30586 3.30854 3.30943 3.31698 3.32560 3.33287 3.34473 3.35194 3.35457 3.35742 3.38613 3.39772 3.68309 3.68685 3.69910 3.70723 3.71624 3.71881 3.72439 3.73183 3.74018 3.74158 3.75759 3.76218 3.76776 3.78830 3.90240 3.91404 3.91841 3.91972 3.92302 3.92657 3.93425 3.93943 3.94367 3.94465 3.96091 3.96182 3.98138 4.03526 4.99536 5.00040 5.01604 5.02313 5.03139 5.04112 5.04347 5.04435 5.04785 5.06785 5.07832 5.08893 5.10002 5.12253 5.37389 5.39118 5.40317 5.41508 5.42076 5.43494 5.43653 5.45223 5.47021 5.47706 5.49057 5.49857 5.53704 5.54028 5.65915 5.66104 5.66248 5.66959 5.67599 5.67780 5.68495 5.70530 5.72033 5.72847 5.73515 5.74372 5.77423 5.78476 49.87748 49.88525 49.90636 49.91243 49.91633 49.92016 49.92433 49.92961 49.93781 49.94008 49.95553 49.96071 49.96947 49.98563 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 -0.751541 0.424810 0.342388 -0.763693 0.376359 -0.736792 0.377686 0.378236 0.371780 -0.757300 0.321633 -0.694519 0.353876 -0.742481 0.371889 0.381166 -0.747002 0.425631 0.318914 -0.776963 0.352212 0.405197 -0.791200 0.402023 0.392331 -0.849358 0.477657 0.387285 -0.761819 0.342104 0.421437 -0.882941 0.434485 0.457331 -0.776551 0.408228 0.349340 -0.746018 0.338235 0.331060 0.420731 0.414155 -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 -0.006326 -0.009098 0.012675 -0.010858 0.001745 0.010574 -0.002458 -0.019554 0.003154 0.015585 0.001722 0.008874 -0.018983 0.012949 -0.00000 9.37881510e-01 1.48174631e+00 -2.44187129e-01 1.58522877e+02 6.82689150e-02 1.57625217e+02 -2.98394954e-01 8.75496822e-01 1.54438500e+02 -6.6836 -0.0011 -0.0006 0.0001 5.8225 10.1473 27.4339 29.8397 34.2755 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 27.3185 29.8203 34.2121 42.5730 48.1324 50.8446 57.4008 61.5298 62.9352 65.1374 68.8121 70.0603 74.7511 87.0474 97.4526 130.8048 152.0818 157.6435 173.4642 178.5101 181.3526 183.2815 187.1345 194.9750 203.2030 208.4541 211.9171 218.5059 223.7729 234.8465 236.8066 242.1302 248.9405 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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/CONF267/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 CONF267 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 1268.3614598274 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) -0.0431284299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.392501 0.000000 3.246164 2.194983 0.000000 2.788449 5.861756 4.334130 0.000000 3.111325 5.078450 3.805049 0.978828 0.000000 2.799489 7.310367 5.256822 4.758924 5.298244 0.000000 1.833584 6.650041 4.528457 3.995849 4.509988 0.979428 0.000000 1.816247 5.611785 3.818584 0.980008 1.539227 3.976270 3.137191 0.000000 3.081021 6.861203 4.932990 5.056558 5.449201 0.978413 1.540717 4.298397 0.000000 6.291720 0.986174 3.110904 6.655703 5.837705 8.058301 7.457561 6.466262 7.535179 0.000000 6.637069 1.550868 3.418048 7.331522 6.569721 8.240045 7.687514 7.041291 7.662589 0.965062 0.000000 3.847172 1.775342 0.973052 4.528516 3.865938 6.110846 5.323106 4.142864 5.851805 2.759966 3.187700 0.000000 3.749973 2.203625 1.532026 3.820121 3.051562 6.148460 5.330683 3.609232 5.959665 3.100006 3.744687 0.978948 0.000000 5.267116 7.484187 6.217819 5.676454 5.894315 3.963456 4.369625 5.445897 3.415992 7.860537 8.161278 7.041057 6.860657 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3.515667 3.925827 6.020423 2.540798 6.918287 6.851335 6.158009 6.441690 3.219496 3.604866 3.758332 6.157394 6.335956 7.058038 0.964763 0.000000 4.434218 6.537117 5.137636 5.635106 5.782756 3.103766 3.486310 5.145726 2.256610 6.966594 7.113622 6.056582 6.098500 1.747137 2.118882 2.263794 5.863783 6.177271 6.672252 0.989077 1.566456 0.000000 4.221027 7.238380 5.846005 2.775462 3.232641 4.554237 4.308277 3.123258 4.697498 7.830707 8.469573 6.320152 5.694890 3.777596 3.258956 3.283818 6.769054 7.085773 7.165496 5.084755 5.993904 4.547301 0.000000 3.535288 6.645316 5.187665 1.791439 2.303805 4.435450 3.986763 2.208337 4.642301 7.309569 7.968597 5.589317 4.929253 4.342031 3.848057 3.857737 6.568510 6.756812 6.980277 5.144460 6.092009 4.777048 0.984072 0.000000 3.979009 7.538757 5.960975 3.177915 3.764959 3.776666 3.677455 3.252844 3.971637 8.163576 8.717836 6.549540 6.040367 3.274144 2.574780 3.024813 7.150536 7.454515 7.645201 4.544448 5.444157 4.007350 0.978934 1.563521 0.000000 2.719482 3.620061 1.934158 4.107724 3.862169 3.786412 3.287847 3.511388 3.272764 4.294095 4.536958 2.861157 3.024501 4.353766 4.495471 4.168591 4.295994 4.129860 5.148868 2.775034 3.429058 3.205891 4.726297 4.313086 4.632415 0.000000 3.054256 4.433605 2.862201 4.631594 4.531216 3.290095 3.034926 4.005018 2.591468 5.010701 5.155741 3.811102 4.003514 3.670054 3.866191 3.660394 4.686894 4.660797 5.576507 1.803106 2.459390 2.314655 4.762877 4.522538 4.503055 0.980516 0.000000 3.213491 3.447157 2.192643 3.870950 3.491133 4.348239 3.873163 3.495705 3.846278 4.022611 4.427393 2.937337 2.851369 4.142783 4.364889 3.747107 3.589879 3.554834 4.379228 3.176242 3.855603 3.333388 4.284965 3.918989 4.359492 0.984817 1.567960 0.000000 5.344202 6.384382 5.597349 4.491982 4.388144 5.472435 5.379319 4.706672 5.101863 6.678234 7.262018 6.123962 5.624245 2.812411 3.081718 1.847066 4.840006 5.444159 5.191165 4.459225 5.139805 3.738743 2.700050 3.171535 3.034076 4.290905 4.192221 3.532407 0.000000 6.252876 7.034393 6.432087 5.136192 5.008726 6.359394 6.295119 5.474185 6.006679 7.244925 7.865727 6.892355 6.338798 3.411214 3.706348 2.459668 5.191281 5.891181 5.389277 5.331773 5.955146 4.552903 3.169233 3.745674 3.608406 5.215407 5.130551 4.411478 0.965134 0.000000 4.844370 6.608448 5.581973 3.739473 3.788954 5.065065 4.913568 4.018927 4.865882 7.023953 7.645227 6.090763 5.520519 2.994542 2.938257 2.167057 5.483141 5.972539 5.845927 4.597317 5.392689 3.921540 1.712940 2.250445 2.154441 4.323309 4.286432 3.649801 0.992805 1.565369 0.000000 4.498055 3.677128 3.298548 4.012379 3.408886 5.716583 5.268837 4.069937 5.269669 3.995543 4.656984 3.641664 3.188186 4.496383 4.817577 3.759780 2.744687 3.008885 3.249291 4.487465 5.134472 4.309433 4.081273 3.826209 4.497612 2.746866 3.209967 1.765211 2.737251 3.370390 3.042684 0.000000 4.781862 4.647077 4.135478 4.105817 3.662710 5.617046 5.291719 4.244293 5.173038 4.924693 5.555150 4.556631 4.076444 3.822408 4.165672 2.983745 3.296312 3.767677 3.718820 4.375527 5.042113 3.986566 3.513589 3.482862 3.938822 3.220877 3.447518 2.273759 1.774121 2.399440 2.208694 0.981717 0.000000 5.291555 3.379092 3.554024 4.951980 4.283749 6.447490 6.038975 4.992928 5.902852 3.462674 4.098979 3.818802 3.497064 4.990575 5.457073 4.261140 1.775113 2.175354 2.306668 4.873479 5.375364 4.731045 5.002991 4.797459 5.409190 3.194891 3.621625 2.276835 3.297751 3.793491 3.803550 0.983389 1.595609 0.000000 4.215558 8.317512 6.538556 4.512280 5.164235 2.727146 3.093974 4.231762 2.974829 8.957148 9.350790 7.294645 6.998176 2.805789 1.841720 3.137213 7.999057 8.292046 8.631951 3.863261 4.643600 3.360818 2.800396 3.246280 1.826760 4.921770 4.472614 4.943372 4.078329 4.715461 3.483774 5.553959 5.028572 6.380645 0.000000 3.557427 7.940973 6.034419 4.438976 5.087672 1.747386 2.190533 3.953936 2.119049 8.630055 8.956184 6.831269 6.639590 3.089729 2.237066 3.515630 7.929211 8.122866 8.635705 3.356358 4.146790 3.094253 3.323860 3.517960 2.393035 4.435135 3.958782 4.643143 4.530075 5.288020 3.988421 5.551055 5.177258 6.366625 0.988792 0.000000 4.924260 9.261344 7.440167 5.179939 5.914643 3.217288 3.686874 4.927762 3.600487 9.914139 10.302538 8.189884 7.888829 3.489060 2.515028 3.903635 8.950958 9.255354 9.572384 4.630019 5.334023 4.136580 3.424774 3.918505 2.474159 5.845984 5.375655 5.901606 4.876790 5.416764 4.255754 6.498825 5.945511 7.329364 0.964813 1.565080 0.000000 4.071342 3.604177 3.078392 2.801855 1.833546 6.361682 5.580684 3.082998 6.273678 4.255797 5.088860 2.824034 1.861388 6.495169 6.470458 5.835277 4.500551 4.248743 4.763876 6.184424 6.970614 6.211639 4.529817 3.771354 5.121086 3.734079 4.591738 3.178820 4.669525 5.227084 4.429389 2.693602 3.331730 3.259001 6.472538 6.360328 7.326858 0.000000 5.001758 3.944312 3.863010 3.435224 2.465709 7.297813 6.522001 3.880483 7.213706 4.457875 5.365258 3.446552 2.489115 7.214819 7.217469 6.483090 4.677782 4.436707 4.748702 7.069035 7.839005 7.046842 5.074250 4.357886 5.774121 4.635434 5.487894 4.014556 5.125695 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4.286171 3.884834 4.262448 3.642763 4.083609 1.735350 2.176776 2.289620 4.859371 5.794679 4.523233 3.732480 4.097440 4.449562 4.369630 3.754360 5.191608 3.688262 4.651364 1.560062 3.609330 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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0.4063800 0.2233752 0.2142769 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= 1.92D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74337196267 -1070.74337196 1 1.067089073625e+03 -5.068224890800e+03 1.662059375047e+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. PT177.100S Tue Nov 5 10:34:00 2024 -19.12821 -19.12804 -19.12758 -19.12757 -19.12738 -19.12287 -19.12257 -19.11892 -19.11851 -19.11581 -19.11509 -19.11491 -19.11147 -19.11075 -1.02904 -1.02368 -1.02112 -1.01755 -1.01601 -1.01542 -1.01067 -1.00655 -1.00186 -1.00076 -0.99755 -0.99248 -0.99037 -0.98832 -0.54478 -0.54335 -0.54173 -0.53844 -0.53775 -0.53470 -0.53396 -0.52938 -0.52774 -0.52540 -0.52209 -0.52112 -0.51934 -0.51549 -0.44214 -0.43605 -0.43082 -0.42572 -0.41238 -0.40755 -0.40562 -0.39825 -0.39346 -0.39036 -0.38477 -0.38067 -0.37517 -0.36201 -0.32897 -0.32814 -0.32744 -0.32704 -0.32520 -0.32382 -0.32248 -0.32092 -0.32026 -0.31810 -0.31757 -0.31620 -0.31583 -0.31208 -0.00064 0.02463 0.03742 0.04166 0.05361 0.06278 0.06738 0.08162 0.08937 0.09189 0.10022 0.10865 0.11223 0.11588 0.11658 0.12070 0.13012 0.13488 0.13630 0.13933 0.14487 0.15336 0.15773 0.16319 0.16760 0.17477 0.17557 0.17683 0.18403 0.18856 0.19230 0.19374 0.19919 0.20210 0.20641 0.20991 0.21644 0.22108 0.22516 0.22958 0.23298 0.23789 0.24301 0.24659 0.24752 0.25161 0.25327 0.25765 0.26418 0.26801 0.27100 0.27522 0.27779 0.28035 0.28185 0.28506 0.28762 0.29073 0.29259 0.29581 0.29962 0.30495 0.30590 0.30725 0.31023 0.31602 0.32244 0.33746 0.34498 0.35626 0.37647 0.39123 0.41214 0.42178 0.44000 0.44698 0.45626 0.46607 0.47017 0.47559 0.48526 0.49053 0.49638 0.50820 0.51596 0.52591 0.53687 0.54106 0.54584 0.56214 0.56673 0.57093 0.57441 0.58124 0.59458 0.59675 0.60892 0.62015 0.62364 0.62863 0.63534 0.64534 0.65490 0.65783 0.66434 0.66520 0.66984 0.68052 0.69374 0.70190 0.70744 0.71887 0.93786 0.94664 0.95816 0.96082 0.96959 0.97069 0.98201 0.98522 0.99906 1.00218 1.00616 1.01818 1.02275 1.02470 1.02888 1.03710 1.04247 1.05259 1.05396 1.06203 1.07297 1.07596 1.07998 1.08059 1.08486 1.09466 1.09734 1.10427 1.10728 1.11049 1.11573 1.12023 1.12300 1.12762 1.13742 1.14498 1.14822 1.16029 1.16905 1.17161 1.19279 1.20244 1.21595 1.24351 1.25919 1.27055 1.27295 1.27515 1.28150 1.28256 1.29754 1.30519 1.31678 1.32283 1.33129 1.33712 1.34360 1.34812 1.35345 1.36220 1.36997 1.37857 1.38099 1.38219 1.39385 1.39726 1.41281 1.42346 1.42632 1.44727 1.45417 1.45792 1.46097 1.47547 1.47697 1.49378 1.49811 1.50441 1.52775 1.53668 1.54722 1.54857 1.56539 1.58163 1.58829 1.59489 1.60073 1.61166 1.61605 1.62831 1.64373 1.65573 1.66014 1.68143 1.69446 1.69906 1.70678 1.71944 1.72491 1.73604 1.74858 1.76047 1.76437 1.78501 1.79351 1.80385 1.81049 1.81661 1.84478 1.85335 1.87120 1.90734 2.02313 2.03621 2.03749 2.04254 2.04555 2.05188 2.05821 2.20354 2.21255 2.25002 2.26697 2.26889 2.29677 2.30244 2.31012 2.31397 2.33296 2.33975 2.35367 2.35664 2.36955 2.39992 2.41705 2.42669 2.43545 2.44340 2.47274 2.47791 2.54500 2.56548 2.57166 2.57710 2.58245 2.60544 2.60829 2.67496 2.68951 2.69335 2.70463 2.71758 2.71995 2.72270 2.73786 2.74894 2.76071 2.76755 2.77557 2.78488 2.79784 2.81981 2.82203 2.84442 2.84821 2.86573 2.88940 2.92225 3.06324 3.07218 3.07483 3.08015 3.08605 3.08927 3.09563 3.10065 3.10414 3.10689 3.11634 3.12052 3.12449 3.12702 3.12774 3.13953 3.14510 3.14825 3.16252 3.16376 3.16586 3.16663 3.17376 3.18473 3.18596 3.19444 3.20350 3.21934 3.29820 3.30048 3.30586 3.30854 3.30943 3.31698 3.32560 3.33287 3.34473 3.35194 3.35457 3.35742 3.38613 3.39772 3.68309 3.68685 3.69910 3.70723 3.71624 3.71881 3.72439 3.73183 3.74018 3.74158 3.75759 3.76218 3.76777 3.78830 3.90240 3.91404 3.91841 3.91972 3.92302 3.92657 3.93425 3.93943 3.94367 3.94465 3.96091 3.96182 3.98138 4.03526 4.99536 5.00040 5.01604 5.02313 5.03139 5.04112 5.04347 5.04435 5.04785 5.06785 5.07832 5.08893 5.10002 5.12253 5.37389 5.39118 5.40317 5.41508 5.42076 5.43494 5.43653 5.45223 5.47021 5.47707 5.49057 5.49857 5.53704 5.54028 5.65915 5.66104 5.66248 5.66959 5.67599 5.67780 5.68495 5.70530 5.72033 5.72847 5.73515 5.74372 5.77423 5.78477 49.87748 49.88525 49.90636 49.91243 49.91633 49.92016 49.92434 49.92961 49.93781 49.94008 49.95553 49.96071 49.96947 49.98563 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 -0.751542 0.424810 0.342388 -0.763693 0.376359 -0.736791 0.377686 0.378236 0.371780 -0.757301 0.321633 -0.694519 0.353876 -0.742481 0.371889 0.381166 -0.747002 0.425631 0.318914 -0.776963 0.352212 0.405196 -0.791199 0.402023 0.392330 -0.849357 0.477657 0.387285 -0.761818 0.342104 0.421437 -0.882942 0.434485 0.457331 -0.776551 0.408228 0.349340 -0.746018 0.338235 0.331061 0.420731 0.414155 -0.00000 2.3839 3.7662 -0.6207 4.5003 -94.6530 -101.2502 -88.7709 4.5930 8.9772 11.0121 0.2384 -6.3588 6.1204 4.5930 8.9772 11.0121 -49.5004 4.0174 -48.0270 17.7838 38.6684 32.5807 74.5419 61.0288 14.1805 3.8118 -3575.3662 -1589.6860 -1269.5753 226.6296 -112.3208 91.4750 213.5008 108.2908 -15.4262 -1057.2604 -800.5333 -454.0938 -22.2373 49.4714 -102.6918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF267 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.743372 RMSD=2.769e-09 Dipole=-0.6746557,-0.854521,1.3962283 Quadrupole=12.923478,-4.3639553,-8.5595227,0.7676479,-3.5848719,1.2955341 PG=C01 [X(H28O14)] 0 1.6817618813 0.2353752103 -2.1723522023 0 -1.078337381 -4.1527340609 -0.6872877673 0 0.3344809302 -2.5736906168 -1.2604518938 0 -0.8234871732 1.3783917619 -2.6113168081 0 -1.3962214849 0.6037201367 -2.4382145091 0 3.4124543808 1.6109678864 -0.4549154322 0 2.8901075005 1.1631436665 -1.1519707559 0 0.0836072749 1.0132652869 -2.545907877 0 3.2719619713 1.0532822122 0.3366276671 0 -1.5621338684 -4.7147910084 -0.0372329799 0 -0.9160600673 -5.3631899198 0.2685653974 0 -0.2897032121 -3.0509407461 -1.8344355083 0 -0.990884546 -2.3898438704 -2.0065811588 0 1.0594716864 2.1780909629 2.6836876486 0 1.3118442346 2.7847843558 1.9577957258 0 0.1190838855 1.9757009811 2.5021327488 0 -2.3570943197 -3.06703086 2.0157100415 0 -2.0936206663 -3.6912177258 1.2994750846 0 -3.3112832712 -3.1770671498 2.1096296409 0 2.5957170188 0.1134356647 1.7840671019 0 3.1179637223 -0.2895978679 2.4880489141 0 2.0376497696 0.8101343081 2.2100308164 0 -0.8987307827 3.0784319802 -0.4187405264 0 -0.8760614894 2.4702936929 -1.1920782689 0 0.036865986 3.2885295923 -0.2216910772 0 0.9667127858 -1.2444608409 -0.0057021376 0 1.5524875856 -0.8553472296 0.6775761494 0 0.046825897 -1.0417908822 0.2816967737 0 -1.5701428941 1.7039724548 1.8061942513 0 -2.3228996635 2.1190716744 2.2449808006 0 -1.4043579844 2.2329447439 0.9825647721 0 -1.6566305237 -0.7826023539 0.6651385685 0 -1.7357884538 0.0571066012 1.167524551 0 -1.9630799624 -1.5206477427 1.2382286804 0 1.7386220969 3.6023497254 0.3636247815 0 2.3952882912 2.9542782653 0.0079531655 0 2.147362205 4.473334089 0.2916395996 0 -2.1999643378 -0.9751892545 -1.9660569897 0 -3.1304562075 -1.1284932439 -2.1706525098 0 2.0310116359 -0.3409121616 -2.8635066493 0 -2.144029359 -0.8843735634 -0.9841553929 0 1.3987424012 -0.3642712039 -1.4375036618 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:1.6818,.2354,-2.1724;-1.0783,-4.1527,-.6873;.3345,-2.5737,-1.2605;-.8235,1.3784,-2.6113;-1.3962,.6037,-2.4382;3.4125,1.611,-.4549;2.8901,1.1631,-1.152;.0836,1.0133,-2.5459;3.272,1.0533,.3366;-1.5621,-4.7148,-.0372;-.9161,-5.3632,.2686;-.2897,-3.0509,-1.8344;-.9909,-2.3898,-2.0066;1.0595,2.1781,2.6837;1.3118,2.7848,1.9578;.1191,1.9757,2.5021;-2.3571,-3.067,2.0157;-2.0936,-3.6912,1.2995;-3.3113,-3.1771,2.1096;2.5957,.1134,1.7841;3.118,-.2896,2.488;2.0377,.8101,2.21;-.8987,3.0784,-.4187;-.8761,2.4703,-1.1921;.0369,3.2885,-.2217;.9667,-1.2445,-.0057;1.5525,-.8553,.6776;.0468,-1.0418,.2817;-1.5701,1.704,1.8062;-2.3229,2.1191,2.245;-1.4044,2.2329,.9826;-1.6566,-.7826,.6651;-1.7358,.0571,1.1675;-1.9631,-1.5206,1.2382;1.7386,3.6023,.3636;2.3953,2.9543,.008;2.1474,4.4733,.2916;-2.2,-.9752,-1.9661;-3.1305,-1.1285,-2.1707;2.031,-.3409,-2.8635;-2.144,-.8844,-.9842;1.3987,-.3643,-1.4375; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF267/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 CONF267 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 1268.3614598274 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) -0.0431284299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.392501 0.000000 3.246164 2.194983 0.000000 2.788449 5.861756 4.334130 0.000000 3.111325 5.078450 3.805049 0.978828 0.000000 2.799489 7.310367 5.256822 4.758924 5.298244 0.000000 1.833584 6.650041 4.528457 3.995849 4.509988 0.979428 0.000000 1.816247 5.611785 3.818584 0.980008 1.539227 3.976270 3.137191 0.000000 3.081021 6.861203 4.932990 5.056558 5.449201 0.978413 1.540717 4.298397 0.000000 6.291720 0.986174 3.110904 6.655703 5.837705 8.058301 7.457561 6.466262 7.535179 0.000000 6.637069 1.550868 3.418048 7.331522 6.569721 8.240045 7.687514 7.041291 7.662589 0.965062 0.000000 3.847172 1.775342 0.973052 4.528516 3.865938 6.110846 5.323106 4.142864 5.851805 2.759966 3.187700 0.000000 3.749973 2.203625 1.532026 3.820121 3.051562 6.148460 5.330683 3.609232 5.959665 3.100006 3.744687 0.978948 0.000000 5.267116 7.484187 6.217819 5.676454 5.894315 3.963456 4.369625 5.445897 3.415992 7.860537 8.161278 7.041057 6.860657 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4.286171 3.884834 4.262448 3.642763 4.083609 1.735350 2.176776 2.289620 4.859371 5.794679 4.523233 3.732480 4.097440 4.449562 4.369630 3.754360 5.191608 3.688262 4.651364 1.560062 3.609330 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:-.8142,-2.5428,-.6778;4.1986,-.5743,-.9524;2.1954,-1.4395,-1.1901;-.555,-2.1853,2.0754;.3797,-1.8986,2.1221;-3.0108,-1.3181,-1.9076;-2.3026,-1.8605,-1.5033;-.6824,-2.4015,1.1281;-2.5325,-.5511,-2.2821;4.8602,.155,-1.0062;5.0828,.2278,-1.9424;2.9669,-1.8367,-.7498;2.7473,-1.7651,.2015;-2.6625,2.3876,-.5455;-3.2438,1.6542,-.2576;-2.0142,2.4712,.1832;3.6172,2.4364,-.1053;4.1005,1.6418,-.4323;4.1657,2.7926,.6044;-1.5244,.9754,-2.5808;-1.493,1.4779,-3.4038;-1.9008,1.5804,-1.8948;-2.205,.0272,2.3682;-1.6137,-.7525,2.2639;-2.8591,-.0398,1.6429;.6144,-.3466,-1.4067;-.0722,.1614,-1.8884;.856,.2021,-.6253;-.8947,2.2725,1.6388;-.9331,2.9299,2.3444;-1.3572,1.4661,1.9872;1.4184,1.0693,.8056;.6787,1.6185,1.1445;2.1547,1.6647,.54;-4.0109,.0518,.228;-3.7311,-.5114,-.5351;-4.9596,-.086,.3363;2.0977,-1.3038,1.8838;2.7006,-1.2424,2.6347;-.4165,-3.3353,-1.0592;1.8988,-.3753,1.6122;-.2251,-1.7917,-.9394; 0.4063800 0.2233752 0.2142769 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= 1.92D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74337196267 -1070.74337196 1 1.067089073625e+03 -5.068224890800e+03 1.662059375047e+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. PT10847.400S Tue Nov 5 10:59:59 2024 -19.12821 -19.12804 -19.12758 -19.12757 -19.12738 -19.12287 -19.12257 -19.11892 -19.11851 -19.11581 -19.11509 -19.11491 -19.11147 -19.11075 -1.02904 -1.02368 -1.02112 -1.01755 -1.01601 -1.01542 -1.01067 -1.00655 -1.00186 -1.00076 -0.99755 -0.99248 -0.99037 -0.98832 -0.54478 -0.54335 -0.54173 -0.53844 -0.53775 -0.53470 -0.53396 -0.52938 -0.52774 -0.52540 -0.52209 -0.52112 -0.51934 -0.51549 -0.44214 -0.43605 -0.43082 -0.42572 -0.41238 -0.40755 -0.40562 -0.39825 -0.39346 -0.39036 -0.38477 -0.38067 -0.37517 -0.36201 -0.32897 -0.32814 -0.32744 -0.32704 -0.32520 -0.32382 -0.32248 -0.32092 -0.32026 -0.31810 -0.31757 -0.31620 -0.31583 -0.31208 -0.00064 0.02463 0.03742 0.04166 0.05361 0.06278 0.06738 0.08162 0.08937 0.09189 0.10022 0.10865 0.11223 0.11588 0.11658 0.12070 0.13012 0.13488 0.13630 0.13933 0.14487 0.15336 0.15773 0.16319 0.16760 0.17477 0.17557 0.17683 0.18403 0.18856 0.19230 0.19374 0.19919 0.20210 0.20641 0.20991 0.21644 0.22108 0.22516 0.22958 0.23298 0.23789 0.24301 0.24659 0.24752 0.25161 0.25327 0.25765 0.26418 0.26801 0.27100 0.27522 0.27779 0.28035 0.28185 0.28506 0.28762 0.29073 0.29259 0.29581 0.29962 0.30495 0.30590 0.30725 0.31023 0.31602 0.32244 0.33746 0.34498 0.35626 0.37647 0.39123 0.41214 0.42178 0.44000 0.44698 0.45626 0.46607 0.47017 0.47559 0.48526 0.49053 0.49638 0.50820 0.51596 0.52591 0.53687 0.54106 0.54584 0.56214 0.56673 0.57093 0.57441 0.58124 0.59458 0.59675 0.60892 0.62015 0.62364 0.62863 0.63534 0.64534 0.65490 0.65783 0.66434 0.66520 0.66984 0.68052 0.69374 0.70190 0.70744 0.71887 0.93786 0.94664 0.95816 0.96082 0.96959 0.97069 0.98201 0.98522 0.99906 1.00218 1.00616 1.01818 1.02275 1.02470 1.02888 1.03710 1.04247 1.05259 1.05396 1.06203 1.07297 1.07596 1.07998 1.08059 1.08486 1.09466 1.09734 1.10427 1.10728 1.11049 1.11573 1.12023 1.12300 1.12762 1.13742 1.14498 1.14822 1.16029 1.16905 1.17161 1.19279 1.20244 1.21595 1.24351 1.25919 1.27055 1.27295 1.27515 1.28150 1.28256 1.29754 1.30519 1.31678 1.32283 1.33129 1.33712 1.34360 1.34812 1.35345 1.36220 1.36997 1.37857 1.38099 1.38219 1.39385 1.39726 1.41281 1.42346 1.42632 1.44727 1.45417 1.45792 1.46097 1.47547 1.47697 1.49378 1.49811 1.50441 1.52775 1.53668 1.54722 1.54857 1.56539 1.58163 1.58829 1.59489 1.60073 1.61166 1.61605 1.62831 1.64373 1.65573 1.66014 1.68143 1.69446 1.69906 1.70678 1.71944 1.72491 1.73604 1.74858 1.76047 1.76437 1.78501 1.79351 1.80385 1.81049 1.81661 1.84478 1.85335 1.87120 1.90734 2.02313 2.03621 2.03749 2.04254 2.04555 2.05188 2.05821 2.20354 2.21255 2.25002 2.26697 2.26889 2.29677 2.30244 2.31012 2.31397 2.33296 2.33975 2.35367 2.35664 2.36955 2.39992 2.41705 2.42669 2.43545 2.44340 2.47274 2.47791 2.54500 2.56548 2.57166 2.57710 2.58245 2.60544 2.60829 2.67496 2.68951 2.69335 2.70463 2.71758 2.71995 2.72270 2.73786 2.74894 2.76071 2.76755 2.77557 2.78488 2.79784 2.81981 2.82203 2.84442 2.84821 2.86573 2.88940 2.92225 3.06324 3.07218 3.07483 3.08015 3.08605 3.08927 3.09563 3.10065 3.10414 3.10689 3.11634 3.12052 3.12449 3.12702 3.12774 3.13953 3.14510 3.14825 3.16252 3.16376 3.16586 3.16663 3.17376 3.18473 3.18596 3.19444 3.20350 3.21934 3.29820 3.30048 3.30586 3.30854 3.30943 3.31698 3.32560 3.33287 3.34473 3.35194 3.35457 3.35742 3.38613 3.39772 3.68309 3.68685 3.69910 3.70723 3.71624 3.71881 3.72439 3.73183 3.74018 3.74158 3.75759 3.76218 3.76777 3.78830 3.90240 3.91404 3.91841 3.91972 3.92302 3.92657 3.93425 3.93943 3.94367 3.94465 3.96091 3.96182 3.98138 4.03526 4.99536 5.00040 5.01604 5.02313 5.03139 5.04112 5.04347 5.04435 5.04785 5.06785 5.07832 5.08893 5.10002 5.12253 5.37389 5.39118 5.40317 5.41508 5.42076 5.43494 5.43653 5.45223 5.47021 5.47707 5.49057 5.49857 5.53704 5.54028 5.65915 5.66104 5.66248 5.66959 5.67599 5.67780 5.68495 5.70530 5.72033 5.72847 5.73515 5.74372 5.77423 5.78477 49.87748 49.88525 49.90636 49.91243 49.91633 49.92016 49.92434 49.92961 49.93781 49.94008 49.95553 49.96071 49.96947 49.98563 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 -0.751542 0.424810 0.342388 -0.763693 0.376359 -0.736791 0.377686 0.378236 0.371780 -0.757301 0.321633 -0.694519 0.353876 -0.742481 0.371889 0.381166 -0.747002 0.425631 0.318914 -0.776963 0.352212 0.405196 -0.791199 0.402023 0.392330 -0.849357 0.477657 0.387285 -0.761818 0.342104 0.421437 -0.882942 0.434485 0.457331 -0.776551 0.408228 0.349340 -0.746018 0.338235 0.331061 0.420731 0.414155 -0.00000 2.3839 3.7662 -0.6207 4.5003 -94.6530 -101.2502 -88.7709 4.5930 8.9772 11.0121 0.2384 -6.3588 6.1204 4.5930 8.9772 11.0121 -49.5004 4.0174 -48.0270 17.7838 38.6684 32.5807 74.5419 61.0288 14.1805 3.8118 -3575.3662 -1589.6860 -1269.5753 226.6296 -112.3208 91.4750 213.5008 108.2908 -15.4262 -1057.2604 -800.5333 -454.0938 -22.2373 49.4714 -102.6918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF267water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.743372 RMSD=2.769e-09 Dipole=-0.6746557,-0.854521,1.3962283 Quadrupole=12.923478,-4.3639553,-8.5595227,0.7676479,-3.5848719,1.2955341 PG=C01 [X(H28O14)] 0 1.6817618813 0.2353752103 -2.1723522023 0 -1.078337381 -4.1527340609 -0.6872877673 0 0.3344809302 -2.5736906168 -1.2604518938 0 -0.8234871732 1.3783917619 -2.6113168081 0 -1.3962214849 0.6037201367 -2.4382145091 0 3.4124543808 1.6109678864 -0.4549154322 0 2.8901075005 1.1631436665 -1.1519707559 0 0.0836072749 1.0132652869 -2.545907877 0 3.2719619713 1.0532822122 0.3366276671 0 -1.5621338684 -4.7147910084 -0.0372329799 0 -0.9160600673 -5.3631899198 0.2685653974 0 -0.2897032121 -3.0509407461 -1.8344355083 0 -0.990884546 -2.3898438704 -2.0065811588 0 1.0594716864 2.1780909629 2.6836876486 0 1.3118442346 2.7847843558 1.9577957258 0 0.1190838855 1.9757009811 2.5021327488 0 -2.3570943197 -3.06703086 2.0157100415 0 -2.0936206663 -3.6912177258 1.2994750846 0 -3.3112832712 -3.1770671498 2.1096296409 0 2.5957170188 0.1134356647 1.7840671019 0 3.1179637223 -0.2895978679 2.4880489141 0 2.0376497696 0.8101343081 2.2100308164 0 -0.8987307827 3.0784319802 -0.4187405264 0 -0.8760614894 2.4702936929 -1.1920782689 0 0.036865986 3.2885295923 -0.2216910772 0 0.9667127858 -1.2444608409 -0.0057021376 0 1.5524875856 -0.8553472296 0.6775761494 0 0.046825897 -1.0417908822 0.2816967737 0 -1.5701428941 1.7039724548 1.8061942513 0 -2.3228996635 2.1190716744 2.2449808006 0 -1.4043579844 2.2329447439 0.9825647721 0 -1.6566305237 -0.7826023539 0.6651385685 0 -1.7357884538 0.0571066012 1.167524551 0 -1.9630799624 -1.5206477427 1.2382286804 0 1.7386220969 3.6023497254 0.3636247815 0 2.3952882912 2.9542782653 0.0079531655 0 2.147362205 4.473334089 0.2916395996 0 -2.1999643378 -0.9751892545 -1.9660569897 0 -3.1304562075 -1.1284932439 -2.1706525098 0 2.0310116359 -0.3409121616 -2.8635066493 0 -2.144029359 -0.8843735634 -0.9841553929 0 1.3987424012 -0.3642712039 -1.4375036618 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:1.6818,.2354,-2.1724;-1.0783,-4.1527,-.6873;.3345,-2.5737,-1.2605;-.8235,1.3784,-2.6113;-1.3962,.6037,-2.4382;3.4125,1.611,-.4549;2.8901,1.1631,-1.152;.0836,1.0133,-2.5459;3.272,1.0533,.3366;-1.5621,-4.7148,-.0372;-.9161,-5.3632,.2686;-.2897,-3.0509,-1.8344;-.9909,-2.3898,-2.0066;1.0595,2.1781,2.6837;1.3118,2.7848,1.9578;.1191,1.9757,2.5021;-2.3571,-3.067,2.0157;-2.0936,-3.6912,1.2995;-3.3113,-3.1771,2.1096;2.5957,.1134,1.7841;3.118,-.2896,2.488;2.0377,.8101,2.21;-.8987,3.0784,-.4187;-.8761,2.4703,-1.1921;.0369,3.2885,-.2217;.9667,-1.2445,-.0057;1.5525,-.8553,.6776;.0468,-1.0418,.2817;-1.5701,1.704,1.8062;-2.3229,2.1191,2.245;-1.4044,2.2329,.9826;-1.6566,-.7826,.6651;-1.7358,.0571,1.1675;-1.9631,-1.5206,1.2382;1.7386,3.6023,.3636;2.3953,2.9543,.008;2.1474,4.4733,.2916;-2.2,-.9752,-1.9661;-3.1305,-1.1285,-2.1707;2.031,-.3409,-2.8635;-2.144,-.8844,-.9842;1.3987,-.3643,-1.4375; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF267/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 CONF267 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 1268.3614598274 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) -0.0431284299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.392501 0.000000 3.246164 2.194983 0.000000 2.788449 5.861756 4.334130 0.000000 3.111325 5.078450 3.805049 0.978828 0.000000 2.799489 7.310367 5.256822 4.758924 5.298244 0.000000 1.833584 6.650041 4.528457 3.995849 4.509988 0.979428 0.000000 1.816247 5.611785 3.818584 0.980008 1.539227 3.976270 3.137191 0.000000 3.081021 6.861203 4.932990 5.056558 5.449201 0.978413 1.540717 4.298397 0.000000 6.291720 0.986174 3.110904 6.655703 5.837705 8.058301 7.457561 6.466262 7.535179 0.000000 6.637069 1.550868 3.418048 7.331522 6.569721 8.240045 7.687514 7.041291 7.662589 0.965062 0.000000 3.847172 1.775342 0.973052 4.528516 3.865938 6.110846 5.323106 4.142864 5.851805 2.759966 3.187700 0.000000 3.749973 2.203625 1.532026 3.820121 3.051562 6.148460 5.330683 3.609232 5.959665 3.100006 3.744687 0.978948 0.000000 5.267116 7.484187 6.217819 5.676454 5.894315 3.963456 4.369625 5.445897 3.415992 7.860537 8.161278 7.041057 6.860657 0.000000 4.867694 7.799910 6.326580 5.235873 5.604959 3.407577 3.845943 4.993014 3.077068 8.275477 8.614322 7.141545 6.913438 0.979126 0.000000 5.226998 7.011700 5.907656 5.233793 5.346542 4.441109 4.657391 5.139091 3.934579 7.351024 7.740779 6.651320 6.373265 0.978904 1.540648 0.000000 6.690150 3.181221 4.268630 6.597205 5.851080 7.827858 7.447262 6.588945 7.175136 2.749846 3.225126 4.370124 4.301620 6.295270 6.907113 5.638901 0.000000 6.459507 2.278382 3.701050 6.527517 5.736129 7.842699 7.376446 6.454413 7.226813 1.765494 2.290178 3.672257 3.720162 6.804911 7.346372 6.201324 0.985911 0.000000 7.410171 3.709544 5.001311 7.016315 6.216486 8.643542 8.242130 7.124479 8.023622 3.167513 3.729041 4.970061 4.790320 6.936192 7.545862 6.202620 0.965093 1.550291 0.000000 4.062442 6.148697 4.647895 5.710558 5.831262 2.814730 3.131912 5.086165 1.853564 6.626962 6.680026 5.606469 5.787844 2.726200 2.968942 3.180780 5.890617 6.058061 6.769494 0.000000 4.904856 6.528057 5.197703 6.657384 6.741213 3.515667 3.925827 6.020423 2.540798 6.918287 6.851335 6.158009 6.441690 3.219496 3.604866 3.758332 6.157394 6.335956 7.058038 0.964763 0.000000 4.434218 6.537117 5.137636 5.635106 5.782756 3.103766 3.486310 5.145726 2.256610 6.966594 7.113622 6.056582 6.098500 1.747137 2.118882 2.263794 5.863783 6.177271 6.672252 0.989077 1.566456 0.000000 4.221027 7.238380 5.846005 2.775462 3.232641 4.554237 4.308277 3.123258 4.697498 7.830707 8.469573 6.320152 5.694890 3.777596 3.258956 3.283818 6.769054 7.085773 7.165496 5.084755 5.993904 4.547301 0.000000 3.535288 6.645316 5.187665 1.791439 2.303805 4.435450 3.986763 2.208337 4.642301 7.309569 7.968597 5.589317 4.929253 4.342031 3.848057 3.857737 6.568510 6.756812 6.980277 5.144460 6.092009 4.777048 0.984072 0.000000 3.979009 7.538757 5.960975 3.177915 3.764959 3.776666 3.677455 3.252844 3.971637 8.163576 8.717836 6.549540 6.040367 3.274144 2.574780 3.024813 7.150536 7.454515 7.645201 4.544448 5.444157 4.007350 0.978934 1.563521 0.000000 2.719482 3.620061 1.934158 4.107724 3.862169 3.786412 3.287847 3.511388 3.272764 4.294095 4.536958 2.861157 3.024501 4.353766 4.495471 4.168591 4.295994 4.129860 5.148868 2.775034 3.429058 3.205891 4.726297 4.313086 4.632415 0.000000 3.054256 4.433605 2.862201 4.631594 4.531216 3.290095 3.034926 4.005018 2.591468 5.010701 5.155741 3.811102 4.003514 3.670054 3.866191 3.660394 4.686894 4.660797 5.576507 1.803106 2.459390 2.314655 4.762877 4.522538 4.503055 0.980516 0.000000 3.213491 3.447157 2.192643 3.870950 3.491133 4.348239 3.873163 3.495705 3.846278 4.022611 4.427393 2.937337 2.851369 4.142783 4.364889 3.747107 3.589879 3.554834 4.379228 3.176242 3.855603 3.333388 4.284965 3.918989 4.359492 0.984817 1.567960 0.000000 5.344202 6.384382 5.597349 4.491982 4.388144 5.472435 5.379319 4.706672 5.101863 6.678234 7.262018 6.123962 5.624245 2.812411 3.081718 1.847066 4.840006 5.444159 5.191165 4.459225 5.139805 3.738743 2.700050 3.171535 3.034076 4.290905 4.192221 3.532407 0.000000 6.252876 7.034393 6.432087 5.136192 5.008726 6.359394 6.295119 5.474185 6.006679 7.244925 7.865727 6.892355 6.338798 3.411214 3.706348 2.459668 5.191281 5.891181 5.389277 5.331773 5.955146 4.552903 3.169233 3.745674 3.608406 5.215407 5.130551 4.411478 0.965134 0.000000 4.844370 6.608448 5.581973 3.739473 3.788954 5.065065 4.913568 4.018927 4.865882 7.023953 7.645227 6.090763 5.520519 2.994542 2.938257 2.167057 5.483141 5.972539 5.845927 4.597317 5.392689 3.921540 1.712940 2.250445 2.154441 4.323309 4.286432 3.649801 0.992805 1.565369 0.000000 4.498055 3.677128 3.298548 4.012379 3.408886 5.716583 5.268837 4.069937 5.269669 3.995543 4.656984 3.641664 3.188186 4.496383 4.817577 3.759780 2.744687 3.008885 3.249291 4.487465 5.134472 4.309433 4.081273 3.826209 4.497612 2.746866 3.209967 1.765211 2.737251 3.370390 3.042684 0.000000 4.781862 4.647077 4.135478 4.105817 3.662710 5.617046 5.291719 4.244293 5.173038 4.924693 5.555150 4.556631 4.076444 3.822408 4.165672 2.983745 3.296312 3.767677 3.718820 4.375527 5.042113 3.986566 3.513589 3.482862 3.938822 3.220877 3.447518 2.273759 1.774121 2.399440 2.208694 0.981717 0.000000 5.291555 3.379092 3.554024 4.951980 4.283749 6.447490 6.038975 4.992928 5.902852 3.462674 4.098979 3.818802 3.497064 4.990575 5.457073 4.261140 1.775113 2.175354 2.306668 4.873479 5.375364 4.731045 5.002991 4.797459 5.409190 3.194891 3.621625 2.276835 3.297751 3.793491 3.803550 0.983389 1.595609 0.000000 4.215558 8.317512 6.538556 4.512280 5.164235 2.727146 3.093974 4.231762 2.974829 8.957148 9.350790 7.294645 6.998176 2.805789 1.841720 3.137213 7.999057 8.292046 8.631951 3.863261 4.643600 3.360818 2.800396 3.246280 1.826760 4.921770 4.472614 4.943372 4.078329 4.715461 3.483774 5.553959 5.028572 6.380645 0.000000 3.557427 7.940973 6.034419 4.438976 5.087672 1.747386 2.190533 3.953936 2.119049 8.630055 8.956184 6.831269 6.639590 3.089729 2.237066 3.515630 7.929211 8.122866 8.635705 3.356358 4.146790 3.094253 3.323860 3.517960 2.393035 4.435135 3.958782 4.643143 4.530075 5.288020 3.988421 5.551055 5.177258 6.366625 0.988792 0.000000 4.924260 9.261344 7.440167 5.179939 5.914643 3.217288 3.686874 4.927762 3.600487 9.914139 10.302538 8.189884 7.888829 3.489060 2.515028 3.903635 8.950958 9.255354 9.572384 4.630019 5.334023 4.136580 3.424774 3.918505 2.474159 5.845984 5.375655 5.901606 4.876790 5.416764 4.255754 6.498825 5.945511 7.329364 0.964813 1.565080 0.000000 4.071342 3.604177 3.078392 2.801855 1.833546 6.361682 5.580684 3.082998 6.273678 4.255797 5.088860 2.824034 1.861388 6.495169 6.470458 5.835277 4.500551 4.248743 4.763876 6.184424 6.970614 6.211639 4.529817 3.771354 5.121086 3.734079 4.591738 3.178820 4.669525 5.227084 4.429389 2.693602 3.331730 3.259001 6.472538 6.360328 7.326858 0.000000 5.001758 3.944312 3.863010 3.435224 2.465709 7.297813 6.522001 3.880483 7.213706 4.457875 5.365258 3.446552 2.489115 7.214819 7.217469 6.483090 4.677782 4.436707 4.748702 7.069035 7.839005 7.046842 5.074250 4.357886 5.774121 4.635434 5.487894 4.014556 5.125695 5.540455 4.921530 3.214578 3.807121 3.624503 7.246472 7.207579 8.080762 0.964975 0.000000 0.965286 5.379030 3.230062 3.341821 3.580381 3.394044 2.435074 2.393125 3.704672 6.326874 6.611988 3.713349 3.750240 6.169330 5.790694 6.149167 7.105910 6.750375 7.830452 4.703750 5.461066 5.202474 5.123689 4.375800 4.912093 3.180594 3.610110 3.784247 6.241472 7.148756 5.763573 5.123000 5.531403 5.845406 5.103840 4.385916 5.757209 4.371371 5.266980 0.000000 4.159607 3.450509 3.012166 3.084087 2.210866 6.114028 5.437189 3.316997 5.901859 3.988403 4.810095 2.975822 2.154423 5.752754 5.836168 5.045385 3.715990 3.618823 4.023734 5.578878 6.332340 5.528166 4.192170 3.592321 4.769777 3.280815 4.052953 2.535155 3.849017 4.413615 3.759358 1.722813 2.383857 2.318745 6.084585 6.027017 6.982029 0.987678 1.562180 4.610670 0.000000 0.989787 4.588159 2.458767 3.058270 3.122539 2.986986 2.153763 2.203576 2.943799 5.445601 5.766990 3.197905 3.183883 4.854166 4.631648 4.757492 5.773725 5.545830 6.532864 3.469794 4.286171 3.884834 4.262448 3.642763 4.083609 1.735350 2.176776 2.289620 4.859371 5.794679 4.523233 3.732480 4.097440 4.449562 4.369630 3.754360 5.191608 3.688262 4.651364 1.560062 3.609330 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:-.8142,-2.5428,-.6778;4.1986,-.5743,-.9524;2.1954,-1.4395,-1.1901;-.555,-2.1853,2.0754;.3797,-1.8986,2.1221;-3.0108,-1.3181,-1.9076;-2.3026,-1.8605,-1.5033;-.6824,-2.4015,1.1281;-2.5325,-.5511,-2.2821;4.8602,.155,-1.0062;5.0828,.2278,-1.9424;2.9669,-1.8367,-.7498;2.7473,-1.7651,.2015;-2.6625,2.3876,-.5455;-3.2438,1.6542,-.2576;-2.0142,2.4712,.1832;3.6172,2.4364,-.1053;4.1005,1.6418,-.4323;4.1657,2.7926,.6044;-1.5244,.9754,-2.5808;-1.493,1.4779,-3.4038;-1.9008,1.5804,-1.8948;-2.205,.0272,2.3682;-1.6137,-.7525,2.2639;-2.8591,-.0398,1.6429;.6144,-.3466,-1.4067;-.0722,.1614,-1.8884;.856,.2021,-.6253;-.8947,2.2725,1.6388;-.9331,2.9299,2.3444;-1.3572,1.4661,1.9872;1.4184,1.0693,.8056;.6787,1.6185,1.1445;2.1547,1.6647,.54;-4.0109,.0518,.228;-3.7311,-.5114,-.5351;-4.9596,-.086,.3363;2.0977,-1.3038,1.8838;2.7006,-1.2424,2.6347;-.4165,-3.3353,-1.0592;1.8988,-.3753,1.6122;-.2251,-1.7917,-.9394; 0.4063800 0.2233752 0.2142769 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= 1.08D-04 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= 865 865 865 865 865 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75437698490 -1070.78016803695 -0.025791052048 -1070.78027016437 -0.000102127424 -1070.78028822898 -0.000018064612 -1070.78029806978 -0.000009840791 -1070.78029815002 -0.000000080243 -1070.78029816574 -0.000000015719 -1070.78029816628 -0.000000000538 -1070.78029817 8 1.066996178035e+03 -5.068521950461e+03 1.662412404095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.88573 1.90695 1.90772 1.93078 1.98187 2.00395 2.03251 2.04767 2.06240 2.09097 2.10176 2.11861 2.12725 2.15348 2.17731 2.18927 2.19415 2.20995 2.23274 2.24471 2.25643 2.26164 2.26642 2.27387 2.28860 2.31200 2.31530 2.33850 2.34238 2.37816 2.38354 2.42366 2.69852 2.72075 2.73148 2.73180 2.74208 2.74819 2.76004 2.76438 2.77382 2.78153 2.79035 2.80493 2.81282 2.82871 2.84100 2.85773 2.86639 2.87568 2.89068 2.89355 2.90814 2.92348 2.93381 2.98114 2.98460 3.01202 3.04461 3.09356 3.10052 3.11556 3.12775 3.14540 3.15784 3.15832 3.17567 3.18583 3.19841 3.21534 3.23203 3.23435 3.23674 3.24680 3.25588 3.25901 3.26938 3.28290 3.28955 3.30115 3.30871 3.31918 3.32165 3.32848 3.33501 3.34359 3.35244 3.35361 3.37169 3.38712 3.39109 3.40028 3.41034 3.41478 3.41642 3.43248 3.43612 3.44434 3.45281 3.45778 3.46462 3.46833 3.47147 3.47247 3.47780 3.48439 3.49167 3.49485 3.49944 3.50549 3.51250 3.51698 3.52735 3.54056 3.54661 3.54926 3.55621 3.56764 3.57591 3.57783 3.59025 3.60189 3.60468 3.61535 3.62661 3.62867 3.63362 3.64423 3.65268 3.69272 3.77529 3.80317 3.81630 3.82883 3.84085 3.84658 3.85879 3.92191 3.94955 3.96430 3.97416 3.98805 4.00094 4.01636 4.01979 4.02957 4.03843 4.04410 4.06250 4.07023 4.10249 4.10972 4.12441 4.13068 4.15074 4.15536 4.16464 4.17138 4.17605 4.18665 4.19115 4.20365 4.21302 4.22023 4.23155 4.23624 4.25490 4.26201 4.27578 4.28499 4.29394 4.30603 4.31825 4.32707 4.33896 4.34332 4.34502 4.35934 4.36767 4.36930 4.38511 4.39319 4.41626 4.42774 4.45344 4.52141 4.62828 4.64093 4.64702 4.65240 4.65640 4.66078 4.67073 4.72606 4.72986 4.74735 4.76642 4.77003 4.79191 4.82573 4.84073 4.85910 4.86064 4.86338 4.87867 4.88102 4.88292 4.89150 4.90563 4.90908 4.92537 4.93457 4.95192 4.96445 5.02648 5.04299 5.04860 5.05190 5.05418 5.07886 5.08180 5.09666 5.10853 5.14367 5.14715 5.15661 5.15875 5.17944 5.18909 5.19166 5.19279 5.21230 5.22259 5.22295 5.24108 5.25592 5.26255 5.26971 5.27260 5.28311 5.28392 5.29583 5.29731 5.30135 5.31003 5.31179 5.32207 5.33000 5.33465 5.34061 5.34584 5.35053 5.36546 5.37179 5.37699 5.38127 5.38753 5.39104 5.39778 5.40737 5.41317 5.41775 5.42090 5.42398 5.42663 5.43455 5.44339 5.44353 5.45350 5.46005 5.46096 5.46525 5.46894 5.48119 5.48816 5.48897 5.50200 5.51976 5.53985 5.55070 5.56544 5.57244 5.57456 5.57994 5.58119 5.58392 5.58791 5.59021 5.59168 5.59723 5.59925 5.60377 5.60669 5.61098 5.61462 5.61755 5.63142 5.64637 5.65969 5.66769 5.67753 5.68437 5.69338 5.70806 5.71570 5.72550 5.74561 5.75252 5.75333 5.76899 5.77208 5.79098 5.79307 5.81934 5.83169 5.85689 5.87241 5.90094 5.90811 5.92258 5.94227 5.95551 5.96895 5.97201 5.99178 5.99880 6.92744 6.94191 6.95531 6.95604 6.96063 6.97098 6.97966 6.98923 6.99075 7.00063 7.01045 7.01189 7.01507 7.01884 7.02764 7.03170 7.03798 7.06205 7.06846 7.07240 7.08735 7.09055 7.10938 7.11550 7.13005 7.14823 7.17016 7.21048 14.37155 14.37604 14.37688 14.37934 14.38100 14.38400 14.38556 14.38962 14.39458 14.39650 14.39831 14.40128 14.40485 14.40529 14.40645 14.40892 14.40965 14.41328 14.42512 14.42697 14.43195 14.44067 14.44332 14.44417 14.44860 14.45382 14.45473 14.46181 14.46692 14.47029 14.47791 14.48446 14.49026 14.49526 14.50475 14.50774 14.51391 14.51805 14.52190 14.52859 14.53405 14.57592 14.66324 14.67171 14.67315 14.67746 14.68178 14.68188 14.68952 14.69278 14.69699 14.70049 14.70617 14.71218 14.72302 14.73084 15.04948 15.05311 15.05471 15.06025 15.06141 15.06151 15.06387 15.06488 15.07009 15.08416 15.08768 15.09073 15.09229 15.12474 50.00819 50.01271 50.02313 50.02856 50.03338 50.03800 50.04938 50.05990 50.06721 50.07133 50.08700 50.10422 50.11372 50.12731 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 -0.815899 0.495441 0.328521 -0.848284 0.407543 -0.834238 0.425786 0.433633 0.402089 -0.808025 0.299626 -0.727815 0.378324 -0.841276 0.416488 0.420614 -0.804530 0.501620 0.295248 -0.769052 0.316389 0.466082 -0.909453 0.458518 0.439153 -0.921728 0.473080 0.475919 -0.813708 0.302004 0.516813 -0.933262 0.465789 0.477842 -0.781808 0.475936 0.311655 -0.780065 0.293734 0.292092 0.499283 0.519922 -0.00000 2.2788 3.6572 -0.6064 4.3515 -93.4400 -99.6692 -87.8666 4.3735 8.8332 10.6175 0.2186 -6.0106 5.7920 4.3735 8.8332 10.6175 -48.9323 4.5368 -46.3346 17.1568 36.5517 31.5316 71.7656 59.1898 13.6948 3.5053 -3540.4899 -1570.0604 -1256.7725 219.7170 -106.1496 88.4947 208.4232 104.9957 -17.9135 -1044.3047 -794.1951 -449.4138 -20.9204 49.7413 -100.7190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF267 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7802982 RMSD=7.169e-09 Dipole=-0.6470539,-0.8181732,1.3575515 Quadrupole=12.5047183,-4.3418782,-8.1628401,0.8228668,-3.4539762,1.3236803 PG=C01 [X(H28O14)] 0 1.6817618813 0.2353752103 -2.1723522023 0 -1.078337381 -4.1527340609 -0.6872877673 0 0.3344809302 -2.5736906168 -1.2604518938 0 -0.8234871732 1.3783917619 -2.6113168081 0 -1.3962214849 0.6037201367 -2.4382145091 0 3.4124543808 1.6109678864 -0.4549154322 0 2.8901075005 1.1631436665 -1.1519707559 0 0.0836072749 1.0132652869 -2.545907877 0 3.2719619713 1.0532822122 0.3366276671 0 -1.5621338684 -4.7147910084 -0.0372329799 0 -0.9160600673 -5.3631899198 0.2685653974 0 -0.2897032121 -3.0509407461 -1.8344355083 0 -0.990884546 -2.3898438704 -2.0065811588 0 1.0594716864 2.1780909629 2.6836876486 0 1.3118442346 2.7847843558 1.9577957258 0 0.1190838855 1.9757009811 2.5021327488 0 -2.3570943197 -3.06703086 2.0157100415 0 -2.0936206663 -3.6912177258 1.2994750846 0 -3.3112832712 -3.1770671498 2.1096296409 0 2.5957170188 0.1134356647 1.7840671019 0 3.1179637223 -0.2895978679 2.4880489141 0 2.0376497696 0.8101343081 2.2100308164 0 -0.8987307827 3.0784319802 -0.4187405264 0 -0.8760614894 2.4702936929 -1.1920782689 0 0.036865986 3.2885295923 -0.2216910772 0 0.9667127858 -1.2444608409 -0.0057021376 0 1.5524875856 -0.8553472296 0.6775761494 0 0.046825897 -1.0417908822 0.2816967737 0 -1.5701428941 1.7039724548 1.8061942513 0 -2.3228996635 2.1190716744 2.2449808006 0 -1.4043579844 2.2329447439 0.9825647721 0 -1.6566305237 -0.7826023539 0.6651385685 0 -1.7357884538 0.0571066012 1.167524551 0 -1.9630799624 -1.5206477427 1.2382286804 0 1.7386220969 3.6023497254 0.3636247815 0 2.3952882912 2.9542782653 0.0079531655 0 2.147362205 4.473334089 0.2916395996 0 -2.1999643378 -0.9751892545 -1.9660569897 0 -3.1304562075 -1.1284932439 -2.1706525098 0 2.0310116359 -0.3409121616 -2.8635066493 0 -2.144029359 -0.8843735634 -0.9841553929 0 1.3987424012 -0.3642712039 -1.4375036618