Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF123 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6102,-.2877,4.8066;.1018,-1.4533,1.658;-.8252,2.2243,-4.0115;2.5849,.1031,.66;2.3814,-.5724,1.327;1.4663,-1.6751,2.6733;1.1931,-1.1944,3.4937;1.8318,.7174,.73;1.6413,-2.5828,2.9402;-.5974,-1.1017,1.0527;-.3398,-.152,.9384;-.5609,1.7791,-3.2001;.4028,1.5696,-3.301;-1.4886,2.7494,-.7558;-1.1214,2.5104,-1.6281;-1.4737,.365,-2.8506;-.3106,-1.8549,-1.3486;.6451,-1.5356,-1.5613;-.4422,-1.6292,-.3564;.1602,1.5116,.9625;-.4243,1.9979,.3284;-.2047,1.6798,1.8496;-1.9724,-.4249,-2.5326;-2.561,-.0761,-1.8306;-.9979,-1.2552,-1.8733;-1.1281,1.3996,3.4927;-1.5155,2.1453,3.9619;-1.8804,.906,3.1104;3.7556,-3.0395,-2.1893;4.6356,-2.6512,-2.2292;3.5793,-3.3195,-3.0936;-3.4705,.7652,-.5114;-4.4041,.9607,-.6376;-3.3861,.4231,.4034;2.0213,1.1483,-3.4137;2.4872,1.8357,-2.927;2.0871,.3542,-2.8414;-2.9463,-.1459,2.0396;-2.1735,-.679,1.7537;-3.5513,-.7665,2.4592;2.0465,-1.008,-1.7254;2.2866,-.6204,-.8431;-.035,.324,4.395;2.6846,-1.7434,-1.8942;1.342,.2783,5.0717;-2.2572,2.1573,-.657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521565/Gau-1817524.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521565/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF123/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 14H2OH3O CONF123 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 6 6 8 10 10 10 11 12 12 12 13 14 14 14 16 17 17 17 18 20 20 22 23 23 24 26 26 26 28 29 29 29 32 32 32 34 35 35 37 38 38 41 41 7 43 45 6 10 12 5 8 42 7 9 20 11 19 39 20 13 15 16 35 15 21 46 23 18 19 25 41 21 22 26 24 25 32 27 28 43 38 30 31 44 33 34 46 38 36 37 41 39 40 42 44 1.6987 0.9798 0.9624 1.7152 0.9894 0.9625 0.9709 0.9744 1.6946 0.9893 0.9622 1.8652 0.9907 1.5125 1.776 1.7372 0.9913 1.8221 1.719 1.6762 0.9762 1.695 0.9753 0.9868 1.0298 1.026 1.0523 1.5065 0.99 0.9738 1.9055 0.9802 1.4401 1.8098 0.9624 0.9776 1.7794 1.8411 0.9627 0.9629 1.707 0.9622 0.9802 1.8524 1.7873 0.9625 0.981 1.7614 0.9814 0.9629 0.9932 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 43 5 5 8 2 2 7 2 2 2 11 11 19 3 3 3 13 13 15 15 15 21 18 18 19 8 8 8 11 11 21 20 16 16 24 22 22 22 27 27 28 26 30 30 31 24 24 24 33 33 34 13 13 36 28 28 28 34 34 39 10 18 18 18 37 37 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 22 23 23 23 26 26 26 26 26 26 28 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 41 41 41 43 45 45 8 42 42 7 9 9 11 19 39 19 39 39 13 15 16 15 16 16 21 46 46 19 25 25 11 21 22 21 22 22 26 24 25 25 27 28 43 28 43 43 38 31 44 44 33 34 46 34 46 46 36 37 37 34 39 40 39 40 40 38 37 42 44 42 44 44 103.5639 105.4232 104.4363 103.1264 105.99 101.3554 102.0251 115.5228 106.175 103.1481 111.9293 118.0493 101.5504 92.7584 122.807 106.1971 117.2046 113.9578 118.1416 111.2832 89.5076 103.1108 103.7883 99.2555 104.5074 109.0505 105.8461 81.2843 131.1802 121.5216 106.9533 94.0223 106.105 160.3315 104.445 105.4853 106.4742 120.1024 96.3162 103.2036 105.7919 117.9285 111.4575 164.0414 104.2237 105.9314 105.5666 119.1104 118.3431 87.8729 106.0704 118.1969 106.2161 104.7085 103.2374 104.5198 119.5401 91.3683 118.587 95.74 116.7156 105.7633 160.58 111.1798 105.3532 111.0186 104.8013 116.9044 106.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 6 1 4 10 12 12 12 17 10 14 23 17 32 35 4 1 29 14 6 1 4 10 12 12 12 17 10 14 23 17 32 35 4 1 29 14 2 7 8 11 13 15 16 18 19 21 24 25 34 37 42 43 44 46 2 7 8 11 13 15 16 18 19 21 24 25 34 37 42 43 44 46 10 6 20 20 35 14 23 41 17 20 32 23 38 41 41 26 41 32 10 6 20 20 35 14 23 41 17 20 32 23 38 41 41 26 41 32 4 11 1 1 1 2 1 1 4 17 2 20 4 14 10 2 6 1 4 11 1 1 1 2 1 1 4 17 2 20 4 14 10 2 6 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 -2 168.5307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2964 172.3522 172.4326 177.5688 172.9064 173.0454 174.0387 175.6222 177.5225 178.058 178.5089 170.7458 173.78 177.1271 175.0956 179.8518 174.7257 188.406 180.4264 192.0524 180.2681 178.1587 187.1826 178.6021 181.0568 186.7744 182.4921 171.7455 182.3029 178.3055 179.2592 176.6768 182.9243 181.4428 190.05 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 43 43 45 45 7 7 7 45 45 45 5 5 5 42 42 42 5 5 5 8 8 8 7 7 7 9 9 9 2 2 11 11 39 39 2 2 2 19 19 19 39 39 39 2 11 19 3 3 13 13 16 16 3 3 13 13 15 15 3 3 15 15 16 16 15 15 15 46 46 46 15 15 15 21 21 21 18 18 19 19 19 19 19 25 25 25 8 11 21 20 20 20 16 16 16 25 25 25 22 27 43 26 26 26 30 30 30 31 31 31 24 24 24 33 33 33 46 46 46 13 13 13 36 36 36 28 34 40 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 23 23 23 23 23 23 26 26 26 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 6 6 6 6 26 26 26 26 26 26 20 20 20 20 20 20 41 41 41 41 41 41 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 39 39 39 14 14 14 14 14 14 23 23 23 23 23 23 35 35 35 35 35 35 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 41 41 41 41 41 41 22 22 22 26 26 26 32 32 32 32 32 32 28 28 28 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 39 39 39 2 9 2 9 22 27 28 22 27 28 11 21 22 11 21 22 18 37 44 18 37 44 11 19 39 11 19 39 18 25 18 25 18 25 8 21 22 8 21 22 8 21 22 38 38 38 21 46 21 46 21 46 24 25 24 25 24 25 36 37 36 37 36 37 8 11 22 8 11 22 24 33 34 24 33 34 16 24 16 24 37 42 44 37 42 44 26 26 26 27 28 43 33 34 46 33 34 46 38 38 38 34 39 40 18 37 42 18 37 42 28 39 40 28 39 40 28 39 40 18 42 44 18 42 44 10 10 10 -24.3011 -145.1581 -133.2226 105.9204 -35.265 -169.9023 66.1504 73.7018 -60.9356 175.1172 -44.1098 -144.8897 42.6512 63.0525 -37.7273 149.8136 51.62 167.8418 -66.7569 -55.2608 60.961 -173.6377 71.4292 176.1093 -24.193 -172.4672 -67.7871 91.9106 -56.0791 -169.2297 52.2027 -60.9479 151.0802 37.9296 45.5091 176.1279 -76.1299 -70.7036 59.9152 167.6573 164.3423 -65.0389 42.7032 115.8242 9.3423 -96.2959 -163.3803 95.4263 -30.9089 -132.1022 81.3054 -19.888 -102.1957 147.5757 136.1952 25.9667 16.9698 -93.2588 99.3318 -151.8194 -35.9229 72.9259 -136.0246 -27.1759 13.6121 -77.9211 -176.5887 119.8809 28.3477 -70.3198 16.9145 -104.3815 134.93 -87.1844 151.5196 30.8312 -13.476 -123.8159 98.1523 -12.1877 -114.2876 -2.2595 111.9644 -2.7822 109.2458 -136.5302 -87.3748 -5.1376 103.801 -151.7303 -39.3557 74.4732 103.7607 -121.9677 -16.2305 -146.9769 -12.7053 93.032 27.3539 151.1133 -79.5296 -68.556 28.8285 137.6416 -176.4846 54.9678 -62.408 73.2342 -55.3134 -172.6892 104.6614 11.3482 -98.9963 -115.1861 151.5006 41.1562 11.6674 -81.6458 168.0097 20.1032 -92.1251 149.3949 128.0546 15.8263 -102.6537 -59.0962 60.7754 -179.3662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1454.7556784716 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.10D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00129 0.00226 0.00246 0.00314 0.00332 0.00354 0.00384 0.00410 0.00457 0.00523 0.00582 0.00603 0.00685 0.00815 0.00863 0.00942 0.00986 0.01027 0.01137 0.01198 0.01352 0.01361 0.01419 0.01469 0.01722 0.01892 0.02020 0.02276 0.02329 0.02455 0.02670 0.02813 0.02961 0.03045 0.03195 0.03286 0.03319 0.03399 0.03557 0.03687 0.03730 0.03787 0.04142 0.04274 0.04340 0.04502 0.04606 0.04712 0.04849 0.04899 0.05011 0.05120 0.05166 0.05169 0.05352 0.05438 0.05525 0.05574 0.05652 0.05712 0.05808 0.05868 0.06038 0.06180 0.06235 0.06322 0.06519 0.06710 0.06846 0.06937 0.07030 0.07100 0.07141 0.07251 0.07375 0.07447 0.07576 0.07617 0.07790 0.07972 0.08038 0.08252 0.08431 0.08521 0.08666 0.09007 0.09615 0.09716 0.10110 0.10201 0.10601 0.10828 0.11374 0.11755 0.12340 0.12884 0.15465 0.15642 0.15797 0.25383 0.34937 0.37252 0.37742 0.41950 0.43726 0.44077 0.45152 0.46267 0.47252 0.47524 0.47967 0.48383 0.48828 0.49151 0.49702 0.50103 0.50179 0.50689 0.50747 0.51279 0.52084 0.52919 0.54859 0.54871 0.54926 0.54953 0.54955 0.54974 0.54989 0.55095 0.59762 -5.10619562e-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 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.29946 1.85625 1.82407 3.35097 1.86084 1.82363 1.84604 1.84864 3.27540 1.86624 1.82307 3.47350 1.87061 2.89965 3.37324 3.32716 1.86892 3.44622 3.34846 3.26140 1.84915 3.31789 1.84866 1.85954 1.93492 1.93763 1.95663 2.92190 1.86508 1.84878 3.48231 1.85445 2.85069 3.42998 1.82382 1.85459 3.39165 3.45075 1.82587 1.82594 3.33131 1.82368 1.85741 3.46949 3.39738 1.82407 1.86039 3.33241 1.85882 1.82436 1.87347 1.86116 1.89158 1.90963 1.83460 1.80520 1.86789 1.77083 1.76366 2.14962 1.86389 1.80995 1.93175 2.05474 1.77017 1.63037 2.16141 1.85718 2.11747 2.06593 2.01413 1.95368 1.43281 1.87825 1.82533 1.71982 1.83339 1.90555 1.84885 1.37019 2.28134 2.14225 1.85452 1.63602 1.85198 2.83546 1.83627 1.85701 1.86238 2.15354 1.71581 1.68462 1.85693 2.06194 1.96347 2.84064 1.82685 1.92386 1.91522 2.07414 2.09877 1.41491 1.85423 2.08856 1.90882 1.92611 1.84561 1.83682 2.00847 1.63888 2.09416 1.68971 2.05109 1.85603 2.78589 1.91533 1.83030 1.96966 1.87542 1.99350 1.86915 2.92195 2.99420 3.05690 3.05421 3.08121 3.04241 3.03372 3.01792 3.06521 3.10587 3.10602 3.10499 2.97966 3.08200 3.06242 3.07268 3.15149 3.04246 3.31418 3.12203 3.31875 3.16146 3.09178 3.20881 3.14982 3.14977 3.25117 3.21102 3.05570 3.19941 3.12356 3.08441 3.05308 3.13874 3.18176 3.25946 -0.34342 -2.60594 -2.31329 1.70737 -0.72751 -3.06266 1.04010 1.30585 -1.02929 3.07347 -0.73147 -2.44722 0.74790 1.16673 -0.54903 2.64610 0.90503 2.90878 -1.19989 -0.96699 1.03676 -3.07191 1.14041 2.95789 -0.53370 -3.05191 -1.23443 1.55717 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0.00004 -0.00003 0.00019 0.00012 0.00012 0.00013 -0.00015 0.00012 0.00012 -0.00015 -0.00006 -0.00007 -0.00014 -0.00002 -0.00003 -0.00010 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00005 -0.00000 -0.00001 -0.00008 -0.00004 -0.00022 -0.00019 -0.00001 0.00007 0.00016 0.00017 0.00005 0.00005 0.00016 0.00001 0.00001 0.00012 0.00004 0.00021 0.00021 -0.00020 -0.00002 0.00005 0.00007 -0.00022 0.00002 0.00006 -0.00023 0.00001 0.00003 -0.00010 -0.00020 0.00016 0.00003 -0.00007 0.00019 0.00006 -0.00003 -0.00004 -0.00008 0.00007 -0.00022 -0.00027 -0.00012 0.00003 -0.00004 -0.00002 3.29948 1.85623 1.82406 3.35093 1.86085 1.82363 1.84605 1.84864 3.27554 1.86622 1.82306 3.47345 1.87060 2.89965 3.37314 3.32727 1.86890 3.44631 3.34859 3.26155 1.84914 3.31788 1.84865 1.85953 1.93487 1.93764 1.95659 2.92213 1.86508 1.84879 3.48210 1.85443 2.85087 3.43022 1.82382 1.85458 3.39167 3.45089 1.82586 1.82594 3.33153 1.82368 1.85740 3.46960 3.39733 1.82406 1.86037 3.33246 1.85883 1.82435 1.87345 1.86113 1.89169 1.90964 1.83463 1.80517 1.86765 1.77081 1.76369 2.14939 1.86394 1.80996 1.93185 2.05482 1.77001 1.63043 2.16128 1.85716 2.11747 2.06597 2.01417 1.95372 1.43269 1.87823 1.82535 1.71976 1.83338 1.90547 1.84888 1.37010 2.28130 2.14225 1.85462 1.63624 1.85199 2.83538 1.83628 1.85696 1.86231 2.15368 1.71582 1.68445 1.85694 2.06191 1.96351 2.84059 1.82684 1.92379 1.91534 2.07423 2.09874 1.41473 1.85422 2.08852 1.90896 1.92594 1.84559 1.83685 2.00838 1.63896 2.09417 1.68985 2.05105 1.85604 2.78589 1.91563 1.83027 1.96962 1.87529 1.99337 1.86917 2.92199 2.99408 3.05705 3.05408 3.08112 3.04248 3.03383 3.01802 3.06512 3.10592 3.10604 3.10508 2.97960 3.08197 3.06241 3.07272 3.15149 3.04237 3.31420 3.12193 3.31866 3.16166 3.09171 3.20876 3.14974 3.15005 3.25109 3.21101 3.05584 3.19954 3.12351 3.08441 3.05314 3.13855 3.18174 3.25941 -0.34342 -2.60572 -2.31336 1.70752 -0.72768 -3.06288 1.03990 1.30583 -1.02938 3.07341 -0.73126 -2.44712 0.74832 1.16669 -0.54917 2.64628 0.90494 2.90898 -1.19991 -0.96697 1.03706 -3.07183 1.14048 2.95781 -0.53372 -3.05191 -1.23458 1.55708 -0.99598 -2.97866 0.89794 -1.08474 2.64379 0.66111 0.73200 2.98961 -1.41469 -1.27961 0.97800 2.85689 2.80716 -1.21841 0.66047 2.12420 0.24924 -1.60398 -2.79219 1.70601 -0.46975 -2.25473 1.44284 -0.34215 -1.81317 2.52789 2.28224 0.34012 0.29755 -1.64457 1.60168 -2.71330 -0.82993 1.13827 -2.39895 -0.43075 0.16548 -1.35238 -3.05912 2.04833 0.53047 -1.17627 0.30503 -1.74599 2.37372 -1.59881 2.63336 0.46988 -0.18151 -2.12929 1.77670 -0.17108 -2.00193 -0.00933 2.00042 -0.05161 1.94099 -2.33244 -1.39386 -0.01970 1.86737 -2.75408 -0.72996 1.25885 1.76709 -2.15152 -0.29620 -2.57360 -0.20903 1.64630 0.49137 2.73451 -1.26505 -1.28114 0.45377 2.39823 -3.10223 0.99270 -1.09709 1.17694 -1.01132 -3.10111 1.83975 0.16175 -1.79064 -1.96912 2.63606 0.68368 0.31895 -1.35905 2.97175 0.33589 -1.63513 2.55860 2.36662 0.39560 -1.69386 -1.02503 0.99684 3.11445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000513 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.492422e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 6 6 8 10 10 10 11 12 12 12 13 14 14 14 16 17 17 17 18 20 20 22 23 23 24 26 26 26 28 29 29 29 32 32 32 34 35 35 37 38 38 41 41 7 43 45 6 10 12 5 8 42 7 9 20 11 19 39 20 13 15 16 35 15 21 46 23 18 19 25 41 21 22 26 24 25 32 27 28 43 38 30 31 44 33 34 46 38 36 37 41 39 40 42 44 1.746 0.9823 0.9653 1.7733 0.9847 0.965 0.9769 0.9783 1.7333 0.9876 0.9647 1.8381 0.9899 1.5344 1.785 1.7607 0.989 1.8237 1.7719 1.7259 0.9785 1.7558 0.9783 0.984 1.0239 1.0253 1.0354 1.5462 0.987 0.9783 1.8428 0.9813 1.5085 1.8151 0.9651 0.9814 1.7948 1.8261 0.9662 0.9662 1.7629 0.965 0.9829 1.836 1.7978 0.9653 0.9845 1.7634 0.9836 0.9654 0.9914 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 43 5 5 8 2 2 7 2 2 2 11 11 19 3 3 3 13 13 15 15 15 21 18 18 19 8 8 8 11 11 21 20 16 16 24 22 22 22 27 27 28 26 30 30 31 24 24 24 33 33 34 13 13 36 28 28 28 34 34 39 10 18 18 18 37 37 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 22 23 23 23 26 26 26 26 26 26 28 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 41 41 41 43 45 45 8 42 42 7 9 9 11 19 39 19 39 39 13 15 16 15 16 16 21 46 46 19 25 25 11 21 22 21 22 22 26 24 25 25 27 28 43 28 43 43 38 31 44 44 33 34 46 34 46 46 36 37 37 34 39 40 39 40 40 38 37 42 44 42 44 44 108.3794 109.4136 105.1149 103.4305 107.0222 101.4609 101.0506 123.1643 106.7928 103.7026 110.6814 117.7278 101.4235 93.4133 123.8395 106.4087 121.322 118.3688 115.401 111.9375 82.094 107.6156 104.5839 98.5382 105.0454 109.1802 105.931 78.5059 130.711 122.742 106.2564 93.7372 106.1104 162.4602 105.2107 106.3989 106.7063 123.3888 98.3086 96.5215 106.394 118.1404 112.4988 162.7568 104.6707 110.2292 109.7339 118.8397 120.2508 81.0681 106.2393 119.6655 109.3671 110.3577 105.7457 105.2423 115.077 93.9011 119.9863 96.8134 117.5187 106.3425 159.6199 109.7404 104.8685 112.8531 107.4537 114.219 107.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 6 1 4 10 12 12 12 17 10 14 23 17 32 35 4 1 29 14 6 1 4 10 12 12 12 17 10 14 23 17 32 35 4 1 29 2 7 8 11 13 15 16 18 19 21 24 25 34 37 42 43 44 46 2 7 8 11 13 15 16 18 19 21 24 25 34 37 42 43 44 10 6 20 20 35 14 23 41 17 20 32 23 38 41 41 26 41 32 10 6 20 20 35 14 23 41 17 20 32 23 38 41 41 26 41 4 11 1 1 1 2 1 1 4 17 2 20 4 14 10 2 6 1 4 11 1 1 1 2 1 1 4 17 2 20 4 14 10 2 6 -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 -2 167.4152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5549 175.1477 174.9933 176.5404 174.3173 173.8194 172.914 175.6237 177.9533 177.9616 177.9031 170.7217 176.5855 175.4636 176.0518 180.5672 174.3203 189.8888 178.8789 190.1501 181.1384 177.1457 183.8512 180.4715 180.4686 186.2783 183.9779 175.0787 183.3127 178.9667 176.7234 174.9286 179.8364 182.3011 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 43 43 45 45 7 7 7 45 45 45 5 5 5 42 42 42 5 5 5 8 8 8 7 7 7 9 9 9 2 2 11 11 39 39 2 2 2 19 19 19 39 39 39 2 11 19 3 3 13 13 16 16 3 3 13 13 15 15 3 3 15 15 16 16 15 15 15 46 46 46 15 15 15 21 21 21 18 18 19 19 19 19 19 25 25 25 8 11 21 20 20 20 16 16 16 25 25 25 22 27 43 26 26 26 30 30 30 31 31 31 24 24 24 33 33 33 46 46 46 13 13 13 36 36 36 28 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 23 23 23 23 23 23 26 26 26 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 38 38 6 6 6 6 26 26 26 26 26 26 20 20 20 20 20 20 41 41 41 41 41 41 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 39 39 39 14 14 14 14 14 14 23 23 23 23 23 23 35 35 35 35 35 35 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 41 41 41 41 41 41 22 22 22 26 26 26 32 32 32 32 32 32 28 28 28 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 39 39 2 9 2 9 22 27 28 22 27 28 11 21 22 11 21 22 18 37 44 18 37 44 11 19 39 11 19 39 18 25 18 25 18 25 8 21 22 8 21 22 8 21 22 38 38 38 21 46 21 46 21 46 24 25 24 25 24 25 36 37 36 37 36 37 8 11 22 8 11 22 24 33 34 24 33 34 16 24 16 24 37 42 44 37 42 44 26 26 26 27 28 43 33 34 46 33 34 46 38 38 38 34 39 40 18 37 42 18 37 42 28 39 40 28 39 40 28 39 40 18 42 44 18 42 44 10 10 -19.6764 -149.3093 -132.5418 97.8254 -41.6835 -175.4773 59.5932 74.8199 -58.9739 176.0966 -41.91 -140.2155 42.8517 66.8487 -31.4568 151.6103 51.8545 166.6606 -68.7487 -55.4043 59.4017 -176.0076 65.3405 169.4745 -30.5786 -174.8615 -70.7275 89.2194 -57.0769 -170.6809 51.4397 -62.1643 151.4733 37.8692 41.9429 171.2974 -81.055 -73.3077 56.0468 163.6943 160.8372 -69.8083 37.8393 121.7085 14.2846 -91.9078 -159.9743 97.7512 -26.9085 -129.1831 82.6741 -19.6004 -103.887 144.8344 130.7656 19.487 17.0519 -94.2267 91.7634 -155.463 -47.5539 65.2196 -137.4605 -24.687 9.4741 -77.4929 -175.2663 117.3538 30.3867 -67.3867 17.4803 -100.0342 136.0117 -91.6036 150.8819 26.9277 -10.3983 -121.9994 101.7989 -9.8023 -114.704 -0.5317 114.6159 -2.9567 111.2155 -133.6369 -79.8494 -1.1181 106.9934 -157.8011 -41.833 72.1168 101.2438 -123.276 -16.9797 -147.457 -11.9768 94.3195 28.151 156.6637 -72.494 -73.3925 26.0001 137.4056 -177.749 56.8898 -62.8601 67.4303 -57.9309 -177.6808 105.408 9.2732 -102.5846 -112.8315 151.0337 39.1758 18.2634 -77.8714 170.2707 19.247 -93.6818 146.5925 135.6101 22.6813 -97.0444 -58.7312 57.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0489813440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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4.664315 4.381760 8.645070 8.493049 6.848512 7.434574 8.371754 6.941537 6.859068 6.018410 4.268592 5.184352 3.714953 8.273254 7.871264 7.434689 3.190051 3.634826 3.876282 8.425494 8.636445 9.285422 7.310011 8.064195 6.591613 8.405695 8.159416 7.769654 5.268735 4.929510 5.689267 6.832450 5.913194 1.546310 7.314370 0.000000 6.541608 4.913860 3.758607 5.426702 5.751810 6.376461 6.395316 4.557459 7.247817 4.036102 3.430766 3.137310 3.800358 0.978271 1.548095 2.822043 4.420501 4.699468 4.142821 3.019485 2.133004 3.287334 3.045073 2.372864 3.737177 4.333157 4.690336 3.990763 8.102695 8.623002 8.387897 1.835976 2.460892 2.352396 5.163951 5.373933 5.126213 3.689091 3.785196 4.541193 5.405659 5.325757 5.726651 6.371974 6.944406 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8925,2.6232,-.6913;-1.2465,1.4985,1.1472;3.0855,-3.5148,-1.1971;.3659,2.2687,-1.3112;-.2133,2.7088,-.6593;-1.5433,3.1545,.5868;-2.4196,3.0501,.1436;-.0905,1.421,-1.4848;-1.6212,3.9078,1.1844;-1.0738,.5301,1.1938;-1.0098,.2574,.2443;2.5069,-2.7711,-.9887;2.9913,-1.9543,-1.265;-.2395,-2.7784,-1.5218;.7315,-2.8057,-1.4037;1.8689,-2.6369,.6589;1.3315,.0277,1.8928;1.8773,.5198,1.1798;.354,.2573,1.6852;-1.0347,-.156,-1.4669;-.7265,-1.0915,-1.5296;-2.0115,-.1884,-1.5105;1.4495,-2.4869,1.5364;.5174,-2.7745,1.4288;1.4212,-.9932,1.7453;-3.794,-.1277,-1.047;-4.4893,-.5672,-1.5518;-3.7336,-.6003,-.189;4.1318,3.3391,.992;4.5089,3.8553,.2675;4.8953,2.9522,1.4402;-1.1996,-3.2441,1.0741;-1.5157,-4.108,1.366;-1.9317,-2.6112,1.2459;3.764,-.4613,-1.6556;3.5469,-.197,-2.5583;3.3428,.2164,-1.0791;-3.1168,-1.2675,1.3949;-2.46,-.546,1.5202;-3.6838,-1.2574,2.1762;2.5336,1.3212,.0319;1.7755,1.7324,-.4572;-3.8914,1.653,-.8448;3.1025,2.0572,.3556;-3.8876,3.0174,-1.5724;-.6011,-3.0299,-.6483; 0.2996370 0.2368414 0.1700463 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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.87D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 -1.01924086e+00 2.57572967e-01 8.65583769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.000354456 -0.001973269 0.000835808 -0.000393405 0.000053825 -0.000688933 -0.000747771 0.001455193 -0.002360323 0.002545608 0.000911794 -0.000888619 -0.001132283 -0.002865072 0.003141628 0.001471346 0.001209406 -0.002455856 -0.000081737 -0.000269947 0.000633239 -0.003196391 0.002069361 0.000434108 0.000892912 -0.002725570 0.000669955 -0.000621285 0.000410029 0.001605508 0.000289051 0.000147677 0.000118221 -0.000881372 0.000362361 0.001499660 0.000174457 -0.000012186 -0.000535380 0.000039339 0.002498366 0.000623602 0.000914840 -0.000743768 -0.002877940 0.000417699 0.000916043 -0.000431784 -0.000004188 -0.000876006 -0.000707109 -0.001678009 -0.000381372 -0.000189709 -0.000141784 -0.000340353 -0.000764083 0.002458339 -0.000528768 -0.000807600 0.000158240 0.000303940 0.000487931 -0.000963266 0.000096844 0.002331711 -0.002012238 0.000295682 -0.001669848 -0.001347209 0.000970975 0.001335948 0.002060324 -0.002231967 0.001344441 0.002449183 -0.000224357 -0.000953874 -0.000757312 0.002314565 0.001726974 -0.002205258 -0.001348187 -0.001322204 -0.001305360 -0.000878916 0.001781538 0.003904558 0.001195454 0.000581473 -0.000954708 -0.001936739 -0.003327092 0.002337315 0.000582188 -0.001869389 -0.002856582 0.000545112 -0.000625937 0.000078193 -0.000606019 0.002352414 -0.000081050 0.000222703 -0.002384873 0.002266628 0.002636651 0.000866438 0.000058787 -0.003051832 0.001956830 0.000006024 0.001725128 0.000199529 0.002475666 -0.001254534 -0.000800580 -0.002212535 -0.001252557 0.001295267 0.001395652 0.000737825 -0.000824673 0.000185759 -0.000373827 -0.000305579 -0.002246319 0.002008211 -0.001373746 -0.000569550 0.000738026 0.000340462 0.002663896 0.001546818 0.001767664 -0.002499748 -0.002078932 0.000234781 0.003904558 0.001514648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67050825559 -1147.67050845509 -0.000000199503 -1147.67050845336 0.000000001732 -1147.67050845849 -0.000000005128 -1147.67050845857 -0.000000000080 -1147.67050846 5 1.143713030689e+03 -5.584607974555e+03 1.847856599825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37217S Tue Nov 5 15:14:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.716869 0.473210 0.340126 -0.694060 0.360822 -0.818956 0.457811 0.362676 0.341232 -0.856018 0.456511 -0.809681 0.461899 -0.746990 0.389153 0.422542 -0.745163 0.512742 0.493725 -0.876320 0.469786 0.387123 -0.749351 0.389881 0.524082 -0.734620 0.348035 0.398703 -0.646582 0.327296 0.327381 -0.760089 0.354915 0.408768 -0.727967 0.309042 0.430816 -0.724844 0.390533 0.342424 -0.943752 0.459580 0.412478 0.515344 0.312664 0.369960 1.00000 -19.17012 -19.14135 -19.13623 -19.13538 -19.13374 -19.13277 -19.13096 -19.13061 -19.12953 -19.12715 -19.12690 -19.12622 -19.12021 -19.11851 -19.11497 -1.07598 -1.03646 -1.03188 -1.02915 -1.02559 -1.02375 -1.02099 -1.01876 -1.01669 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0.30845 0.30923 0.31412 0.31905 0.32324 0.33009 0.33691 0.35007 0.35756 0.36019 0.36947 0.38436 0.40008 0.41712 0.42742 0.44370 0.45112 0.45779 0.46348 0.47437 0.47648 0.49176 0.49725 0.50331 0.50970 0.51055 0.52962 0.53416 0.53819 0.54299 0.55384 0.55958 0.56164 0.56794 0.57284 0.58541 0.58900 0.59913 0.60530 0.60872 0.61326 0.62392 0.62948 0.63608 0.64882 0.65272 0.66212 0.67097 0.67481 0.68505 0.69190 0.69798 0.71509 0.72350 0.74327 0.93298 0.93370 0.94049 0.94880 0.95804 0.96255 0.96708 0.97284 0.98232 0.98999 0.99579 1.00386 1.01767 1.02095 1.02612 1.02673 1.03215 1.03681 1.04501 1.05122 1.05718 1.05747 1.06437 1.07011 1.07158 1.07684 1.08176 1.08576 1.09134 1.09541 1.09880 1.10368 1.10770 1.11477 1.12046 1.13003 1.13103 1.13521 1.14559 1.15335 1.16143 1.16586 1.17335 1.18812 1.21380 1.22222 1.23812 1.24211 1.25191 1.26209 1.26575 1.27509 1.29010 1.29596 1.29849 1.30337 1.31067 1.31356 1.32138 1.32870 1.34285 1.34701 1.35241 1.35841 1.36657 1.37097 1.37557 1.38863 1.39979 1.40748 1.41191 1.41657 1.42424 1.43015 1.43218 1.44806 1.46379 1.46994 1.47928 1.49087 1.49561 1.50876 1.51490 1.52933 1.54361 1.55259 1.56403 1.57461 1.57958 1.58200 1.59358 1.59513 1.60125 1.60735 1.61891 1.62855 1.64184 1.64343 1.65899 1.66378 1.67014 1.67579 1.68263 1.69325 1.71320 1.71662 1.72143 1.73698 1.74022 1.74559 1.75077 1.77491 1.78274 1.79975 1.81519 1.82425 1.83406 1.85481 1.86998 1.90398 1.91138 1.97036 2.02161 2.02593 2.02859 2.04735 2.05219 2.05511 2.05866 2.08396 2.16477 2.17194 2.19347 2.22640 2.23902 2.24845 2.26899 2.29035 2.30217 2.31782 2.34625 2.35642 2.36247 2.37227 2.37601 2.38328 2.38804 2.40350 2.42051 2.43088 2.44401 2.48056 2.51418 2.54369 2.55971 2.56099 2.56555 2.58188 2.58355 2.59046 2.59251 2.61293 2.68067 2.69141 2.70278 2.71551 2.71688 2.72642 2.73189 2.73855 2.75385 2.76409 2.78947 2.79535 2.80726 2.81179 2.83566 2.85244 2.86469 2.87121 2.88368 2.92179 2.94302 2.94793 3.06280 3.07483 3.07995 3.08747 3.09014 3.09392 3.09482 3.10377 3.10801 3.11009 3.11605 3.11956 3.12161 3.12399 3.13647 3.14029 3.14109 3.14882 3.15207 3.15603 3.16033 3.16470 3.16968 3.17290 3.18884 3.19523 3.20879 3.21773 3.28461 3.29081 3.29984 3.30251 3.30532 3.30831 3.31542 3.32099 3.32245 3.32520 3.32795 3.33194 3.33809 3.35220 3.36996 3.39775 3.51184 3.67141 3.67939 3.69097 3.69205 3.70662 3.71440 3.71565 3.71941 3.72684 3.73357 3.74938 3.75859 3.77437 3.80361 3.87182 3.89877 3.89920 3.90334 3.91075 3.92090 3.92274 3.92472 3.93445 3.93704 3.94094 3.95111 3.96241 3.97068 3.98226 4.00028 4.97066 4.98776 4.99590 5.00045 5.00914 5.01202 5.02109 5.03556 5.04205 5.04945 5.06951 5.07763 5.09779 5.10739 5.23831 5.37708 5.39161 5.39590 5.39831 5.41734 5.43322 5.43982 5.45068 5.46562 5.47236 5.48730 5.49557 5.53261 5.55150 5.59240 5.64980 5.65030 5.65499 5.66134 5.66283 5.66573 5.67084 5.67767 5.68665 5.72713 5.74179 5.74511 5.76477 5.77549 5.81626 49.85873 49.87381 49.87853 49.89078 49.90221 49.90498 49.90841 49.92251 49.92935 49.93128 49.93868 49.94903 49.96675 49.96819 50.00256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.719618 0.456361 0.344147 -0.717409 0.373676 -0.806054 0.434147 0.365941 0.353361 -0.820582 0.438954 -0.797117 0.447607 -0.763674 0.394671 0.410317 -0.701008 0.505131 0.489724 -0.868344 0.460726 0.398962 -0.752122 0.391422 0.515431 -0.739403 0.352499 0.394448 -0.652205 0.327585 0.326829 -0.763968 0.357440 0.408815 -0.743229 0.315123 0.433531 -0.710987 0.379916 0.343956 -0.919000 0.449517 0.415286 0.504031 0.312971 0.372194 1.00000 -1.02029001e+00 4.07739296e-01 1.03189480e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5933 1.0364 2.6228 3.8313 -32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489 30.9946 -0.4230 -30.5716 19.6092 -7.6324 -2.8489 42.3034 3.3112 -2.2612 33.4099 49.1290 -11.4601 -39.3528 12.5233 31.8387 52.2672 -2628.7699 -2163.2326 -1003.4320 790.6264 240.7555 81.0348 -67.4185 -120.1676 -21.9463 -563.7151 -521.0653 -655.7064 -0.9355 -136.6016 -5.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.6705085 5.595E-9 7.048E-6 12.096179,-18.0138936,5.9177146,-12.5856277,-18.8700044,2.3883428 C01 [X(H31O15)] -0.625662 -0.9547255 0.9844269 0.000000330 0.000010844 -0.000007934 -0.000003637 -0.000001278 0.000000684 0.000003438 -0.000002161 0.000005006 0.000003966 0.000018950 -0.000000190 -0.000000316 -0.000003831 -0.000010647 -0.000007427 -0.000005085 0.000031012 0.000000765 -0.000003395 -0.000004203 0.000005279 -0.000007052 -0.000003475 -0.000008763 0.000003382 -0.000007867 0.000002947 -0.000002652 0.000003105 0.000000887 -0.000007656 -0.000004551 0.000010720 0.000002580 -0.000008128 -0.000004050 0.000000708 0.000002527 0.000006942 -0.000000926 -0.000002975 0.000000309 0.000002255 0.000002939 -0.000003399 -0.000008894 0.000005413 -0.000003556 -0.000003952 0.000001079 -0.000004295 -0.000001632 0.000003355 -0.000004284 0.000004515 0.000006581 -0.000010705 0.000000356 -0.000000227 -0.000001914 0.000002392 -0.000005739 0.000014849 0.000003362 0.000005304 -0.000010967 0.000013355 -0.000009301 0.000016688 -0.000006293 -0.000007400 0.000008253 -0.000001005 0.000004037 -0.000011217 0.000009129 -0.000010603 0.000002260 -0.000005450 0.000000008 -0.000002912 0.000014445 0.000003287 0.000000409 -0.000004046 -0.000006082 -0.000007247 -0.000006284 0.000001845 0.000001969 -0.000005557 0.000007182 -0.000010018 0.000007507 0.000001683 0.000004232 0.000003120 0.000006350 -0.000002677 0.000003437 -0.000002971 0.000011920 -0.000008228 0.000007667 -0.000004971 -0.000006013 -0.000002604 0.000005865 0.000008500 -0.000009200 0.000009525 -0.000002659 -0.000002927 -0.000009221 -0.000003682 0.000000692 0.000001446 0.000007542 -0.000003275 0.000005802 -0.000014680 0.000013811 -0.000008662 -0.000000319 -0.000004844 0.000009174 -0.000008990 0.000004739 -0.000008295 0.000008357 -0.000002771 -0.000007338 -0.000004571 0.000000087 0.000007897 0.000001556 -0.000000477 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6783,-.1351,4.7078;.0586,-1.5472,1.6634;-.7771,2.3055,-4.1549;2.5281,.0046,.8088;2.3,-.6945,1.4518;1.467,-1.8121,2.7078;1.2281,-1.2604,3.4913;1.7707,.6211,.8653;1.7184,-2.6804,3.0445;-.6289,-1.1481,1.0822;-.3488,-.2019,1.0034;-.5582,1.8464,-3.3348;.406,1.6315,-3.3838;-1.4785,2.6791,-.8275;-1.1418,2.4601,-1.7198;-1.528,.4367,-2.8744;-.3237,-1.8359,-1.3591;.6309,-1.5247,-1.5598;-.4654,-1.6349,-.3637;.1556,1.4848,1.0206;-.396,1.9451,.3439;-.2653,1.6684,1.8845;-2.0186,-.3409,-2.5239;-2.584,.0142,-1.8046;-.9926,-1.2321,-1.869;-1.2055,1.4747,3.4575;-1.5929,2.2158,3.9394;-1.9567,.9474,3.1097;3.836,-3.009,-2.3281;4.7425,-2.6768,-2.3662;3.6496,-3.3152,-3.2253;-3.5038,.7755,-.4376;-4.4394,.9769,-.5612;-3.4171,.4216,.4753;2.0646,1.1545,-3.3842;2.6115,1.841,-2.9825;2.1218,.3863,-2.7713;-2.9707,-.1916,2.1053;-2.2005,-.7326,1.8196;-3.5844,-.7992,2.5367;2.0798,-.9982,-1.6799;2.3068,-.6689,-.7728;.0131,.4615,4.2999;2.7271,-1.7068,-1.9011;1.4087,.441,4.9654;-2.2487,2.089,-.7031; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF123 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6783,-.1351,4.7078;.0586,-1.5472,1.6634;-.7771,2.3055,-4.1549;2.5281,.0046,.8088;2.3,-.6945,1.4518;1.467,-1.8121,2.7078;1.2281,-1.2604,3.4913;1.7707,.6211,.8653;1.7184,-2.6804,3.0445;-.6289,-1.1481,1.0822;-.3488,-.2019,1.0034;-.5582,1.8464,-3.3348;.406,1.6315,-3.3838;-1.4785,2.6791,-.8275;-1.1418,2.4601,-1.7198;-1.528,.4367,-2.8744;-.3237,-1.8359,-1.3591;.6309,-1.5247,-1.5598;-.4654,-1.6349,-.3637;.1556,1.4848,1.0206;-.396,1.9451,.3439;-.2653,1.6684,1.8845;-2.0186,-.3409,-2.5239;-2.584,.0142,-1.8046;-.9926,-1.2321,-1.869;-1.2055,1.4747,3.4575;-1.5929,2.2158,3.9394;-1.9567,.9474,3.1097;3.836,-3.009,-2.3281;4.7425,-2.6768,-2.3662;3.6496,-3.3152,-3.2253;-3.5038,.7755,-.4376;-4.4394,.9769,-.5612;-3.4171,.4216,.4753;2.0646,1.1545,-3.3842;2.6115,1.841,-2.9825;2.1218,.3863,-2.7713;-2.9707,-.1916,2.1053;-2.2005,-.7326,1.8196;-3.5844,-.7992,2.5367;2.0798,-.9982,-1.6799;2.3068,-.6689,-.7728;.0131,.4615,4.2999;2.7271,-1.7068,-1.9011;1.4087,.441,4.9654;-2.2487,2.089,-.7031; Optimization 14H2OH3O CONF123 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF123/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 6 6 8 10 10 10 11 12 12 12 13 14 14 14 16 17 17 17 18 20 20 22 23 23 24 26 26 26 28 29 29 29 32 32 32 34 35 35 37 38 38 41 41 7 43 45 6 10 12 5 8 42 7 9 20 11 19 39 20 13 15 16 35 15 21 46 23 18 19 25 41 21 22 26 24 25 32 27 28 43 38 30 31 44 33 34 46 38 36 37 41 39 40 42 44 1.746 0.9823 0.9653 1.7733 0.9847 0.965 0.9769 0.9783 1.7333 0.9876 0.9647 1.8381 0.9899 1.5344 1.785 1.7607 0.989 1.8237 1.7719 1.7259 0.9785 1.7558 0.9783 0.984 1.0239 1.0253 1.0354 1.5462 0.987 0.9783 1.8428 0.9813 1.5085 1.8151 0.9651 0.9814 1.7948 1.8261 0.9662 0.9662 1.7629 0.965 0.9829 1.836 1.7978 0.9653 0.9845 1.7634 0.9836 0.9654 0.9914 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 43 5 5 8 2 2 7 2 2 2 11 11 19 3 3 3 13 13 15 15 15 21 18 18 19 8 8 8 11 11 21 20 16 16 24 22 22 22 27 27 28 26 30 30 31 24 24 24 33 33 34 13 13 36 28 28 28 34 34 39 10 18 18 18 37 37 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 22 23 23 23 26 26 26 26 26 26 28 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 41 41 41 43 45 45 8 42 42 7 9 9 11 19 39 19 39 39 13 15 16 15 16 16 21 46 46 19 25 25 11 21 22 21 22 22 26 24 25 25 27 28 43 28 43 43 38 31 44 44 33 34 46 34 46 46 36 37 37 34 39 40 39 40 40 38 37 42 44 42 44 44 108.3794 109.4136 105.1149 103.4305 107.0222 101.4609 101.0506 123.1643 106.7928 103.7026 110.6814 117.7278 101.4235 93.4133 123.8395 106.4087 121.322 118.3688 115.401 111.9375 82.094 107.6156 104.5839 98.5382 105.0454 109.1802 105.931 78.5059 130.711 122.742 106.2564 93.7372 106.1104 162.4602 105.2107 106.3989 106.7063 123.3888 98.3086 96.5215 106.394 118.1404 112.4988 162.7568 104.6707 110.2292 109.7339 118.8397 120.2508 81.0681 106.2393 119.6655 109.3671 110.3577 105.7457 105.2423 115.077 93.9011 119.9863 96.8134 117.5187 106.3425 159.6199 109.7404 104.8685 112.8531 107.4537 114.219 107.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 6 1 4 10 12 12 12 17 10 14 23 17 32 35 4 1 29 14 6 1 4 10 12 12 12 17 10 14 23 17 32 35 4 1 29 14 2 7 8 11 13 15 16 18 19 21 24 25 34 37 42 43 44 46 2 7 8 11 13 15 16 18 19 21 24 25 34 37 42 43 44 46 10 6 20 20 35 14 23 41 17 20 32 23 38 41 41 26 41 32 10 6 20 20 35 14 23 41 17 20 32 23 38 41 41 26 41 32 4 11 1 1 1 2 1 1 4 17 2 20 4 14 10 2 6 1 4 11 1 1 1 2 1 1 4 17 2 20 4 14 10 2 6 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 -2 167.4152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5549 175.1477 174.9933 176.5404 174.3173 173.8194 172.914 175.6237 177.9533 177.9616 177.9031 170.7217 176.5855 175.4636 176.0518 180.5672 174.3203 189.8888 178.8789 190.1501 181.1384 177.1457 183.8512 180.4715 180.4686 186.2783 183.9779 175.0787 183.3127 178.9667 176.7234 174.9286 179.8364 182.3011 186.7535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 43 43 45 45 7 7 7 45 45 45 5 5 5 42 42 42 5 5 5 8 8 8 7 7 7 9 9 9 2 2 11 11 39 39 2 2 2 19 19 19 39 39 39 2 11 19 3 3 13 13 16 16 3 3 13 13 15 15 3 3 15 15 16 16 15 15 15 46 46 46 15 15 15 21 21 21 18 18 19 19 19 19 19 25 25 25 8 11 21 20 20 20 16 16 16 25 25 25 22 27 43 26 26 26 30 30 30 31 31 31 24 24 24 33 33 33 46 46 46 13 13 13 36 36 36 28 34 40 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 23 23 23 23 23 23 26 26 26 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 6 6 6 6 26 26 26 26 26 26 20 20 20 20 20 20 41 41 41 41 41 41 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 39 39 39 14 14 14 14 14 14 23 23 23 23 23 23 35 35 35 35 35 35 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 41 41 41 41 41 41 22 22 22 26 26 26 32 32 32 32 32 32 28 28 28 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 39 39 39 2 9 2 9 22 27 28 22 27 28 11 21 22 11 21 22 18 37 44 18 37 44 11 19 39 11 19 39 18 25 18 25 18 25 8 21 22 8 21 22 8 21 22 38 38 38 21 46 21 46 21 46 24 25 24 25 24 25 36 37 36 37 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72.1168 101.2438 -123.276 -16.9797 -147.457 -11.9768 94.3195 28.151 156.6637 -72.494 -73.3925 26.0001 137.4056 -177.749 56.8898 -62.8601 67.4303 -57.9309 -177.6808 105.408 9.2732 -102.5846 -112.8315 151.0337 39.1758 18.2634 -77.8714 170.2707 19.247 -93.6818 146.5925 135.6101 22.6813 -97.0444 -58.7312 57.117 178.446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00026 0.00030 0.00036 0.00036 0.00048 0.00050 0.00098 0.00105 0.00128 0.00148 0.00154 0.00184 0.00197 0.00228 0.00247 0.00277 0.00307 0.00349 0.00355 0.00405 0.00417 0.00441 0.00449 0.00479 0.00501 0.00540 0.00548 0.00558 0.00573 0.00609 0.00623 0.00686 0.00700 0.00737 0.00764 0.00778 0.00814 0.00865 0.00868 0.00896 0.00953 0.00965 0.00982 0.01020 0.01024 0.01042 0.01086 0.01115 0.01144 0.01179 0.01211 0.01215 0.01256 0.01271 0.01281 0.01289 0.01340 0.01370 0.01426 0.01449 0.01459 0.01502 0.01525 0.01553 0.01573 0.01599 0.01613 0.01652 0.01716 0.01783 0.01821 0.01842 0.01948 0.01949 0.02027 0.02138 0.02203 0.02438 0.02505 0.02564 0.02613 0.03166 0.03264 0.03686 0.04130 0.04217 0.04437 0.04603 0.04658 0.04740 0.04989 0.05049 0.05308 0.05454 0.05822 0.06026 0.06401 0.06637 0.07528 0.13685 0.27513 0.29220 0.31286 0.35882 0.36873 0.38755 0.39527 0.41198 0.42033 0.42093 0.43244 0.43614 0.44067 0.44208 0.45004 0.45375 0.45838 0.45895 0.45992 0.46606 0.46884 0.47005 0.52255 0.52543 0.52607 0.52631 0.52636 0.52723 0.52738 0.52741 0.52855 Angle between quadratic step and forces= 77.10 degrees. 1 2 0.00094435 0.00000089 0.00000100 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.29946 1.85625 1.82407 3.35097 1.86084 1.82363 1.84604 1.84864 3.27540 1.86624 1.82307 3.47350 1.87061 2.89965 3.37324 3.32716 1.86892 3.44622 3.34846 3.26140 1.84915 3.31789 1.84866 1.85954 1.93492 1.93763 1.95663 2.92190 1.86508 1.84878 3.48231 1.85445 2.85069 3.42998 1.82382 1.85459 3.39165 3.45075 1.82587 1.82594 3.33131 1.82368 1.85741 3.46949 3.39738 1.82407 1.86039 3.33241 1.85882 1.82436 1.87347 1.86116 1.89158 1.90963 1.83460 1.80520 1.86789 1.77083 1.76366 2.14962 1.86389 1.80995 1.93175 2.05474 1.77017 1.63037 2.16141 1.85718 2.11747 2.06593 2.01413 1.95368 1.43281 1.87825 1.82533 1.71982 1.83339 1.90555 1.84885 1.37019 2.28134 2.14225 1.85452 1.63602 1.85198 2.83546 1.83627 1.85701 1.86238 2.15354 1.71581 1.68462 1.85693 2.06194 1.96347 2.84064 1.82685 1.92386 1.91522 2.07414 2.09877 1.41491 1.85423 2.08856 1.90882 1.92611 1.84561 1.83682 2.00847 1.63888 2.09416 1.68971 2.05109 1.85603 2.78589 1.91533 1.83030 1.96966 1.87542 1.99350 1.86915 2.92195 2.99420 3.05690 3.05421 3.08121 3.04241 3.03372 3.01792 3.06521 3.10587 3.10602 3.10499 2.97966 3.08200 3.06242 3.07268 3.15149 3.04246 3.31418 3.12203 3.31875 3.16146 3.09178 3.20881 3.14982 3.14977 3.25117 3.21102 3.05570 3.19941 3.12356 3.08441 3.05308 3.13874 3.18176 3.25946 -0.34342 -2.60594 -2.31329 1.70737 -0.72751 -3.06266 1.04010 1.30585 -1.02929 3.07347 -0.73147 -2.44722 0.74790 1.16673 -0.54903 2.64610 0.90503 2.90878 -1.19989 -0.96699 1.03676 -3.07191 1.14041 2.95789 -0.53370 -3.05191 -1.23443 1.55717 -0.99618 -2.97894 0.89779 -1.08497 2.64371 0.66094 0.73204 2.98970 -1.41468 -1.27946 0.97820 2.85700 2.80714 -1.21838 0.66042 2.12421 0.24931 -1.60409 -2.79208 1.70608 -0.46964 -2.25467 1.44294 -0.34209 -1.81317 2.52784 2.28229 0.34011 0.29761 -1.64457 1.60157 -2.71334 -0.82997 1.13830 -2.39914 -0.43087 0.16535 -1.35251 -3.05897 2.04821 0.53035 -1.17612 0.30509 -1.74593 2.37385 -1.59878 2.63339 0.46998 -0.18148 -2.12929 1.77673 -0.17108 -2.00196 -0.00928 2.00043 -0.05160 1.94108 -2.33240 -1.39363 -0.01951 1.86739 -2.75415 -0.73012 1.25868 1.76704 -2.15157 -0.29635 -2.57361 -0.20904 1.64619 0.49133 2.73430 -1.26526 -1.28094 0.45379 2.39818 -3.10230 0.99291 -1.09712 1.17688 -1.01108 -3.10112 1.83972 0.16185 -1.79044 -1.96928 2.63603 0.68375 0.31876 -1.35911 2.97178 0.33592 -1.63506 2.55852 2.36684 0.39586 -1.69374 -1.02505 0.99688 3.11447 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 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-1.96694 2.63740 0.68458 0.32028 -1.35857 2.97180 0.33496 -1.63643 2.55822 2.36443 0.39303 -1.69550 -1.02434 0.99669 3.11462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004277 0.000945 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.268767e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.3992119020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482962876 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.412706 0.000000 9.307129 7.028098 0.000000 4.317807 3.039208 6.391987 0.000000 3.680278 2.407423 7.064331 0.976883 0.000000 2.726612 1.773257 8.311857 2.834140 1.876226 0.000000 1.746001 2.188852 8.671863 3.238245 2.372519 0.987572 0.000000 4.065717 2.875700 5.876312 0.978258 1.534672 3.067144 3.275761 0.000000 3.213599 2.438605 9.106003 3.586570 2.611270 0.964725 1.567325 3.956272 0.000000 3.984932 0.984713 6.275104 3.371962 2.986776 2.734214 3.043745 2.989158 3.421773 0.000000 3.844784 1.552846 5.751388 2.890897 2.731338 2.965591 3.129977 2.277885 3.818750 0.989884 0.000000 8.374920 6.072787 0.965026 5.485176 6.126801 7.348371 7.709665 4.956403 8.146843 5.336877 4.802015 0.000000 8.286706 5.974855 1.564798 4.972782 5.690471 7.077533 7.503757 4.575841 7.851049 5.361216 4.814410 0.988992 0.000000 6.573512 5.140882 3.420995 5.087572 5.554646 6.429979 6.441841 4.202139 7.344219 4.360769 3.595631 2.797731 3.344168 0.000000 7.166703 5.380053 2.467132 5.088365 5.644198 6.682838 6.827429 4.306615 7.569972 4.597096 3.889815 1.823659 2.418912 0.978526 0.000000 7.917358 5.200426 2.386620 5.495883 5.886387 6.722155 7.141288 4.990043 7.435669 4.356010 4.103085 1.771927 2.329641 3.036580 2.361464 0.000000 6.379998 3.060231 5.017301 4.027436 4.010982 4.443726 5.124995 3.920636 4.927014 2.554693 2.872603 4.185391 4.081017 4.690582 4.388047 2.985133 0.000000 6.419962 3.273653 4.836096 3.398289 3.541861 4.358162 5.093108 3.432867 4.870105 2.951137 3.046202 3.991093 3.652307 4.760035 4.364255 3.199394 1.023918 0.000000 5.410911 2.095568 5.477001 3.608933 3.439237 3.633132 4.227197 3.405960 4.180707 1.534431 1.983940 4.577744 4.533227 4.455608 4.366431 3.424063 1.025347 1.626286 0.000000 4.061127 3.100916 5.322560 2.804417 3.087754 3.928842 3.845895 1.838097 4.887550 2.747998 1.760658 4.428346 4.413987 2.740817 3.184988 4.370847 4.113418 3.992707 3.469165 0.000000 4.952310 3.760826 4.529247 3.540056 3.932400 4.814046 4.776954 2.592142 5.758464 3.188610 2.246530 3.683597 3.825832 1.755754 2.253896 3.730142 4.147448 4.088747 3.649956 0.986960 0.000000 3.480581 3.239453 6.094416 3.424725 3.514544 3.974007 3.659292 2.506182 4.918723 2.951029 2.069202 5.230549 5.311014 3.138140 3.792820 5.075272 4.775429 4.781453 4.000837 0.978332 1.570700 0.000000 7.720937 4.827307 3.347426 5.647920 5.880633 6.456290 6.896988 5.174048 7.102505 3.948010 3.904983 2.752251 3.241706 3.505734 3.043222 0.984024 2.542502 3.057914 2.958558 4.541377 4.010336 5.152189 0.000000 7.285382 4.631228 3.746815 5.741412 5.912731 6.333037 6.648542 5.143931 7.020394 3.675225 3.595487 3.130867 3.748240 3.046121 2.840713 1.561422 2.954687 3.572634 3.046974 4.201226 3.623797 4.660717 0.981335 0.000000 6.873867 3.698952 4.217347 4.592996 4.707263 5.228103 5.802166 4.306565 5.795717 2.974778 3.118697 3.437147 3.528529 4.076540 3.698181 2.020421 1.035405 1.678419 1.645055 4.129161 3.917545 4.799019 1.508519 2.022314 0.000000 2.775558 3.734789 7.669535 4.807972 4.584456 4.302017 3.661219 4.038034 5.097591 3.585148 3.093160 6.833188 7.030253 4.459348 5.270552 6.424476 5.910774 6.127129 4.981864 2.791223 3.251326 1.842760 6.303484 5.632315 5.978581 0.000000 3.357902 4.697604 8.135787 5.627842 5.460126 5.206088 4.499181 4.827702 5.978183 4.517531 4.001647 7.356729 7.613547 4.790699 5.682362 7.042510 6.789773 7.012653 5.883505 3.480050 3.799176 2.506932 6.963579 6.230805 6.781259 0.965126 0.000000 3.266332 3.518000 7.483985 5.127985 4.854290 4.415637 3.893936 4.363129 5.164505 3.203877 2.888396 6.655514 6.943746 4.327668 5.126001 6.021134 5.512162 5.883121 4.577874 3.019054 3.328803 2.209435 5.779338 5.041350 5.519726 0.981409 1.558621 0.000000 8.230050 5.686564 7.270649 4.542288 4.690771 5.692484 6.612390 5.257453 5.784163 5.918458 6.040748 6.625461 5.866346 7.927800 7.420196 6.398695 4.429205 3.614661 4.924332 6.704733 7.042138 7.512968 6.436865 7.115437 5.165592 8.887786 9.800611 8.875662 0.000000 8.545186 6.281133 7.647833 4.708987 4.946982 6.101011 6.976262 5.490989 6.198490 6.563589 6.587930 7.035226 6.196991 8.351914 7.837773 7.019325 5.233316 4.345423 5.676118 7.059023 7.423653 7.875800 7.154983 7.825216 5.935124 9.302133 10.189983 9.380824 0.966207 0.000000 9.048560 6.318263 7.214732 5.343532 5.528560 6.498071 7.429608 5.979823 6.591155 6.446455 6.600122 6.660245 5.917444 8.244916 7.653630 6.403656 4.632264 3.884867 5.286361 7.299073 7.535015 8.140851 6.439460 7.208345 5.265804 9.548567 10.459857 9.472735 0.966248 1.529733 0.000000 6.692845 4.743371 4.857344 6.207378 6.278144 6.426302 6.478531 5.435184 7.165196 3.778236 3.603535 4.268175 4.969803 2.806687 3.171870 3.155405 4.216823 4.862715 3.879064 4.002573 3.411311 4.083726 2.793680 1.815065 3.519284 4.576270 4.988342 3.873806 8.471620 9.145442 8.699180 0.000000 7.429048 5.617152 5.300192 7.167237 7.229566 7.304155 7.317727 6.381786 8.018536 4.662285 4.535503 4.849027 5.645647 3.425731 3.796912 3.757545 5.048551 5.741403 4.759552 4.886178 4.255144 4.887014 3.383631 2.432204 4.297741 5.182271 5.467448 4.431796 9.353697 10.045673 9.536856 0.965050 0.000000 5.915777 4.167515 5.653041 5.969128 5.906335 5.816140 5.788164 5.206222 6.526649 3.256744 3.175197 4.971944 5.565252 3.248319 3.761721 3.845681 4.246230 4.931121 3.693973 3.767212 3.386050 3.670678 3.395883 2.461318 3.756137 3.859191 4.306560 3.057688 8.499100 9.178949 8.808853 0.982899 1.558182 0.000000 8.310615 6.066440 3.161354 4.372525 5.182864 6.802244 7.335188 4.292964 7.493720 5.701429 5.188032 2.712926 1.725856 4.627618 3.841341 3.698894 4.329858 3.544333 4.827623 4.812092 4.536315 5.783776 4.432754 5.040316 4.163896 7.589801 8.254646 7.640985 4.646324 4.784007 4.745099 6.311347 7.092486 6.744018 0.000000 8.172119 6.291375 3.615691 4.213498 5.117561 6.858155 7.310489 4.123207 7.587241 5.996414 5.368836 3.189202 2.251523 4.698380 4.008133 4.372540 4.976978 4.156285 5.329915 4.709941 4.485603 5.656298 5.138993 5.631851 4.865489 7.495152 8.107440 7.666929 5.044803 5.033042 5.265254 6.708843 7.505008 7.093296 0.965254 0.000000 7.634938 5.259396 3.741895 3.623237 4.362858 5.939828 6.536846 3.661025 6.587186 4.976963 4.549498 3.103499 2.206789 4.690153 4.007173 3.651593 3.593435 2.709671 4.071328 4.410359 4.298042 5.386869 4.211085 4.818434 3.623891 7.145133 7.885374 7.178763 3.829209 4.051506 4.030056 6.102846 6.948602 6.420328 0.984476 1.549375 0.000000 4.482386 3.348124 7.087816 5.653021 5.334880 4.762605 4.548984 4.967796 5.391187 2.728704 2.844072 6.290351 6.697449 4.366767 5.000733 5.222403 4.659702 5.308666 3.802066 3.709549 3.781177 3.290519 4.728408 3.934389 4.559701 2.778629 3.325266 1.826058 8.597900 9.255533 9.055447 2.772289 3.260790 1.797814 7.569768 7.821666 7.074512 0.000000 4.121494 2.406596 6.852039 4.891348 4.515729 3.924910 3.850777 4.302764 4.544543 1.785043 2.092045 5.993020 6.281560 4.378128 4.882741 4.883939 3.852775 4.479352 2.931111 3.332679 3.550246 3.084515 4.364842 3.720154 3.913352 2.923183 3.681797 2.132243 7.669704 8.337063 8.145223 3.011241 3.688265 2.149254 6.988006 7.269060 6.403938 0.983648 0.000000 4.829660 3.820231 7.892919 6.402754 5.984571 5.154823 4.927882 5.786915 5.649551 3.312503 3.630046 7.115666 7.542186 5.277461 5.891294 5.919195 5.185082 5.922606 4.340416 4.637170 4.744069 4.187020 5.317095 4.528803 5.129905 3.417251 3.876004 2.455333 9.143979 9.843915 9.584514 3.366426 3.671914 2.401665 8.413484 8.707622 7.883004 0.965407 1.560122 0.000000 6.596406 3.945154 5.020177 2.720420 3.154158 4.504431 5.247471 3.032516 5.028014 3.871553 3.705719 4.217722 3.552521 5.187570 4.726540 4.062216 2.565389 1.546201 2.935310 4.142606 4.346074 5.031482 4.235688 4.774003 3.087042 6.580397 7.442806 6.558900 2.747268 3.221600 3.197007 5.988789 6.903101 6.072589 2.745775 3.168701 1.763433 6.362885 5.535179 7.064238 0.000000 5.742347 3.429437 5.458574 1.733266 2.224826 3.758582 4.438088 2.152910 4.354873 3.505610 3.228832 4.593289 3.965114 5.053759 4.751837 4.510476 2.936874 2.039681 2.964145 3.533081 3.922357 4.374961 4.677923 5.044897 3.522055 5.901435 6.762699 5.988640 3.198952 3.536006 3.849790 5.996791 6.947319 5.959017 3.194188 3.357809 2.267443 6.030252 5.200084 6.758499 0.991397 0.000000 0.982284 3.314783 8.689518 4.326830 3.831168 3.133311 2.257199 3.861450 3.788910 3.654566 3.381992 7.780273 7.782158 5.782055 6.447013 7.337935 6.116805 6.217869 5.135435 3.438148 4.244793 2.714458 7.164822 6.649025 6.475685 1.794784 2.405544 2.352121 8.401670 8.755177 9.171478 5.908482 6.612162 5.137591 7.983379 7.854164 7.379241 3.761070 3.532382 4.199998 6.493072 5.680771 0.000000 7.095450 4.455530 5.784292 3.211254 3.528325 4.779184 5.614648 3.739905 5.140471 4.524934 4.490190 5.047136 4.327871 6.170565 5.688958 4.862872 3.101240 2.131566 3.544163 5.033445 5.303749 5.888754 4.977473 5.583779 3.749997 7.368965 8.255920 7.354633 1.762853 2.284538 2.278501 6.864941 7.768958 6.923018 3.290267 3.710748 2.346194 7.128274 6.250916 7.768767 0.984882 1.589621 7.107676 0.000000 0.965256 4.083987 9.562106 4.326740 3.798582 3.190098 2.258451 4.119978 3.678230 4.664315 4.381760 8.645070 8.493049 6.848512 7.434574 8.371754 6.941537 6.859068 6.018410 4.268592 5.184352 3.714953 8.273254 7.871264 7.434689 3.190051 3.634826 3.876282 8.425494 8.636445 9.285422 7.310011 8.064195 6.591613 8.405695 8.159416 7.769654 5.268735 4.929510 5.689267 6.832450 5.913194 1.546310 7.314370 0.000000 6.541608 4.913860 3.758607 5.426702 5.751810 6.376461 6.395316 4.557459 7.247817 4.036102 3.430766 3.137310 3.800358 0.978271 1.548095 2.822043 4.420501 4.699468 4.142821 3.019485 2.133004 3.287334 3.045073 2.372864 3.737177 4.333157 4.690336 3.990763 8.102695 8.623002 8.387897 1.835976 2.460892 2.352396 5.163951 5.373933 5.126213 3.689091 3.785196 4.541193 5.405659 5.325757 5.726651 6.371974 6.944406 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8925,2.6232,-.6913;-1.2465,1.4985,1.1472;3.0855,-3.5148,-1.1971;.3659,2.2687,-1.3112;-.2133,2.7088,-.6593;-1.5433,3.1545,.5868;-2.4196,3.0501,.1436;-.0905,1.421,-1.4848;-1.6212,3.9078,1.1844;-1.0738,.5301,1.1938;-1.0098,.2574,.2443;2.5069,-2.7711,-.9887;2.9913,-1.9543,-1.265;-.2395,-2.7784,-1.5218;.7315,-2.8057,-1.4037;1.8689,-2.6369,.6589;1.3315,.0277,1.8928;1.8773,.5198,1.1798;.354,.2573,1.6852;-1.0347,-.156,-1.4669;-.7265,-1.0915,-1.5296;-2.0115,-.1884,-1.5105;1.4495,-2.4869,1.5364;.5174,-2.7745,1.4288;1.4212,-.9932,1.7453;-3.794,-.1277,-1.047;-4.4893,-.5672,-1.5518;-3.7336,-.6003,-.189;4.1318,3.3391,.992;4.5089,3.8553,.2675;4.8953,2.9522,1.4402;-1.1996,-3.2441,1.0741;-1.5157,-4.108,1.366;-1.9317,-2.6112,1.2459;3.764,-.4613,-1.6556;3.5469,-.197,-2.5583;3.3428,.2164,-1.0791;-3.1168,-1.2675,1.3949;-2.46,-.546,1.5202;-3.6838,-1.2574,2.1762;2.5336,1.3212,.0319;1.7755,1.7324,-.4572;-3.8914,1.653,-.8448;3.1025,2.0572,.3556;-3.8876,3.0174,-1.5724;-.6011,-3.0299,-.6483; 0.2996370 0.2368414 0.1700463 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.87D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67050845857 -1147.67050846 1 1.143713028093e+03 -5.584607982952e+03 1.847856610818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.36D+01 1.01D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.93D+00 1.17D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.03D-02 1.03D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.94D-05 4.47D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.79D-08 2.09D-05. 75 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.89D-11 5.84D-07. 6 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.86D-14 3.56D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 6.18D-17 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 772 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.291 0.690 169.708 -1.112 -0.344 158.320 155.464 0.672 157.414 -1.315 -0.231 148.261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18263.800S Tue Nov 5 15:55:13 2024 -19.17012 -19.14135 -19.13623 -19.13538 -19.13374 -19.13277 -19.13096 -19.13061 -19.12953 -19.12715 -19.12690 -19.12621 -19.12021 -19.11851 -19.11497 -1.07598 -1.03646 -1.03188 -1.02915 -1.02559 -1.02375 -1.02099 -1.01876 -1.01669 -1.01042 -1.00747 -1.00577 -1.00275 -1.00015 -0.99333 -0.57184 -0.56574 -0.55793 -0.54694 -0.54455 -0.54313 -0.54236 -0.54082 -0.53789 -0.53681 -0.53540 -0.53372 -0.53226 -0.52802 -0.52573 -0.52329 -0.45520 -0.45090 -0.44320 -0.43305 -0.42307 -0.41854 -0.41117 -0.40508 -0.40206 -0.39805 -0.39548 -0.38973 -0.38463 -0.37715 -0.36710 -0.34039 -0.33778 -0.33580 -0.33537 -0.33398 -0.33264 -0.33070 -0.32999 -0.32909 -0.32592 -0.32544 -0.32469 -0.31877 -0.31664 -0.00350 0.01762 0.02502 0.03814 0.04841 0.05993 0.06310 0.07106 0.07404 0.08454 0.09101 0.10040 0.10299 0.10905 0.11354 0.11754 0.11819 0.12746 0.13170 0.13290 0.13505 0.13984 0.14801 0.15018 0.15502 0.16194 0.16366 0.16762 0.17185 0.17275 0.17893 0.18187 0.18517 0.18956 0.19559 0.19808 0.19896 0.20098 0.20410 0.21007 0.21307 0.21726 0.22298 0.22566 0.22957 0.23518 0.23930 0.24301 0.24764 0.24926 0.26044 0.26153 0.26465 0.26550 0.26899 0.27038 0.27323 0.27483 0.27945 0.28326 0.28718 0.28767 0.29043 0.29460 0.29734 0.30243 0.30439 0.30845 0.30923 0.31412 0.31905 0.32324 0.33009 0.33691 0.35007 0.35756 0.36019 0.36947 0.38436 0.40008 0.41712 0.42742 0.44370 0.45112 0.45779 0.46348 0.47437 0.47648 0.49176 0.49725 0.50331 0.50970 0.51055 0.52962 0.53416 0.53819 0.54299 0.55384 0.55958 0.56164 0.56794 0.57284 0.58541 0.58900 0.59913 0.60530 0.60872 0.61326 0.62392 0.62948 0.63608 0.64882 0.65272 0.66212 0.67097 0.67481 0.68505 0.69190 0.69798 0.71509 0.72350 0.74327 0.93298 0.93370 0.94049 0.94880 0.95804 0.96255 0.96708 0.97284 0.98232 0.98999 0.99579 1.00386 1.01767 1.02095 1.02612 1.02673 1.03215 1.03681 1.04501 1.05122 1.05718 1.05747 1.06437 1.07011 1.07158 1.07684 1.08176 1.08576 1.09134 1.09541 1.09881 1.10368 1.10770 1.11477 1.12046 1.13003 1.13103 1.13521 1.14559 1.15335 1.16143 1.16586 1.17335 1.18812 1.21380 1.22222 1.23812 1.24211 1.25191 1.26209 1.26575 1.27509 1.29010 1.29596 1.29849 1.30337 1.31067 1.31356 1.32138 1.32870 1.34285 1.34701 1.35241 1.35841 1.36657 1.37097 1.37557 1.38863 1.39979 1.40748 1.41191 1.41657 1.42424 1.43015 1.43218 1.44806 1.46379 1.46994 1.47928 1.49087 1.49561 1.50876 1.51490 1.52933 1.54361 1.55259 1.56403 1.57461 1.57958 1.58200 1.59358 1.59513 1.60125 1.60735 1.61891 1.62855 1.64184 1.64343 1.65899 1.66378 1.67014 1.67579 1.68263 1.69325 1.71320 1.71662 1.72143 1.73698 1.74022 1.74559 1.75077 1.77491 1.78274 1.79975 1.81519 1.82425 1.83406 1.85481 1.86998 1.90398 1.91138 1.97036 2.02161 2.02593 2.02859 2.04735 2.05219 2.05511 2.05866 2.08396 2.16477 2.17194 2.19347 2.22640 2.23902 2.24845 2.26899 2.29035 2.30217 2.31782 2.34625 2.35642 2.36247 2.37227 2.37601 2.38328 2.38804 2.40350 2.42051 2.43088 2.44401 2.48056 2.51418 2.54369 2.55971 2.56099 2.56555 2.58188 2.58355 2.59046 2.59251 2.61293 2.68067 2.69141 2.70278 2.71551 2.71688 2.72642 2.73189 2.73855 2.75385 2.76409 2.78947 2.79535 2.80726 2.81179 2.83566 2.85244 2.86469 2.87121 2.88368 2.92179 2.94302 2.94793 3.06280 3.07483 3.07995 3.08747 3.09014 3.09392 3.09482 3.10377 3.10801 3.11009 3.11605 3.11956 3.12161 3.12399 3.13647 3.14029 3.14109 3.14882 3.15207 3.15603 3.16033 3.16470 3.16968 3.17290 3.18884 3.19523 3.20879 3.21773 3.28461 3.29081 3.29984 3.30251 3.30532 3.30831 3.31542 3.32099 3.32245 3.32520 3.32795 3.33194 3.33809 3.35220 3.36996 3.39775 3.51184 3.67141 3.67939 3.69097 3.69205 3.70662 3.71440 3.71565 3.71941 3.72684 3.73357 3.74938 3.75859 3.77438 3.80361 3.87182 3.89877 3.89920 3.90334 3.91075 3.92090 3.92274 3.92472 3.93445 3.93704 3.94094 3.95111 3.96241 3.97068 3.98226 4.00028 4.97066 4.98776 4.99590 5.00045 5.00914 5.01202 5.02109 5.03556 5.04205 5.04945 5.06951 5.07763 5.09780 5.10739 5.23831 5.37708 5.39161 5.39590 5.39831 5.41734 5.43322 5.43982 5.45068 5.46563 5.47236 5.48730 5.49557 5.53261 5.55150 5.59240 5.64980 5.65030 5.65499 5.66134 5.66283 5.66573 5.67084 5.67767 5.68665 5.72713 5.74179 5.74511 5.76477 5.77549 5.81626 49.85873 49.87381 49.87853 49.89078 49.90221 49.90498 49.90841 49.92251 49.92935 49.93128 49.93868 49.94903 49.96675 49.96819 50.00256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.719619 0.456361 0.344147 -0.717408 0.373676 -0.806053 0.434147 0.365941 0.353361 -0.820583 0.438955 -0.797117 0.447607 -0.763675 0.394672 0.410317 -0.701008 0.505131 0.489724 -0.868344 0.460726 0.398962 -0.752122 0.391422 0.515431 -0.739403 0.352500 0.394448 -0.652205 0.327585 0.326829 -0.763968 0.357440 0.408815 -0.743229 0.315123 0.433531 -0.710986 0.379916 0.343956 -0.918999 0.449517 0.415286 0.504030 0.312971 0.372194 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.008638 0.022209 -0.018545 0.074733 -0.005363 0.003191 0.809279 -0.008656 0.049617 0.007545 0.002209 0.002286 0.005424 0.012886 0.034548 1.00000 -1.02028932e+00 4.07738962e-01 1.03189460e+00 1.68290962e+02 6.89602437e-01 1.69708273e+02 -1.11170835e+00 -3.44482661e-01 1.58320027e+02 -7.3508 -0.0005 -0.0002 0.0014 1.5216 4.8600 21.8458 29.8794 31.2698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5899 29.4879 31.0013 34.3915 40.0532 45.2853 50.2455 55.3939 63.3491 67.0920 69.7355 74.3779 78.6107 89.4825 89.9639 93.8385 100.3296 120.1130 140.8943 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF123/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 14H2OH3O CONF123 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.3992119020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482962876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.412706 0.000000 9.307129 7.028098 0.000000 4.317807 3.039208 6.391987 0.000000 3.680278 2.407423 7.064331 0.976883 0.000000 2.726612 1.773257 8.311857 2.834140 1.876226 0.000000 1.746001 2.188852 8.671863 3.238245 2.372519 0.987572 0.000000 4.065717 2.875700 5.876312 0.978258 1.534672 3.067144 3.275761 0.000000 3.213599 2.438605 9.106003 3.586570 2.611270 0.964725 1.567325 3.956272 0.000000 3.984932 0.984713 6.275104 3.371962 2.986776 2.734214 3.043745 2.989158 3.421773 0.000000 3.844784 1.552846 5.751388 2.890897 2.731338 2.965591 3.129977 2.277885 3.818750 0.989884 0.000000 8.374920 6.072787 0.965026 5.485176 6.126801 7.348371 7.709665 4.956403 8.146843 5.336877 4.802015 0.000000 8.286706 5.974855 1.564798 4.972782 5.690471 7.077533 7.503757 4.575841 7.851049 5.361216 4.814410 0.988992 0.000000 6.573512 5.140882 3.420995 5.087572 5.554646 6.429979 6.441841 4.202139 7.344219 4.360769 3.595631 2.797731 3.344168 0.000000 7.166703 5.380053 2.467132 5.088365 5.644198 6.682838 6.827429 4.306615 7.569972 4.597096 3.889815 1.823659 2.418912 0.978526 0.000000 7.917358 5.200426 2.386620 5.495883 5.886387 6.722155 7.141288 4.990043 7.435669 4.356010 4.103085 1.771927 2.329641 3.036580 2.361464 0.000000 6.379998 3.060231 5.017301 4.027436 4.010982 4.443726 5.124995 3.920636 4.927014 2.554693 2.872603 4.185391 4.081017 4.690582 4.388047 2.985133 0.000000 6.419962 3.273653 4.836096 3.398289 3.541861 4.358162 5.093108 3.432867 4.870105 2.951137 3.046202 3.991093 3.652307 4.760035 4.364255 3.199394 1.023918 0.000000 5.410911 2.095568 5.477001 3.608933 3.439237 3.633132 4.227197 3.405960 4.180707 1.534431 1.983940 4.577744 4.533227 4.455608 4.366431 3.424063 1.025347 1.626286 0.000000 4.061127 3.100916 5.322560 2.804417 3.087754 3.928842 3.845895 1.838097 4.887550 2.747998 1.760658 4.428346 4.413987 2.740817 3.184988 4.370847 4.113418 3.992707 3.469165 0.000000 4.952310 3.760826 4.529247 3.540056 3.932400 4.814046 4.776954 2.592142 5.758464 3.188610 2.246530 3.683597 3.825832 1.755754 2.253896 3.730142 4.147448 4.088747 3.649956 0.986960 0.000000 3.480581 3.239453 6.094416 3.424725 3.514544 3.974007 3.659292 2.506182 4.918723 2.951029 2.069202 5.230549 5.311014 3.138140 3.792820 5.075272 4.775429 4.781453 4.000837 0.978332 1.570700 0.000000 7.720937 4.827307 3.347426 5.647920 5.880633 6.456290 6.896988 5.174048 7.102505 3.948010 3.904983 2.752251 3.241706 3.505734 3.043222 0.984024 2.542502 3.057914 2.958558 4.541377 4.010336 5.152189 0.000000 7.285382 4.631228 3.746815 5.741412 5.912731 6.333037 6.648542 5.143931 7.020394 3.675225 3.595487 3.130867 3.748240 3.046121 2.840713 1.561422 2.954687 3.572634 3.046974 4.201226 3.623797 4.660717 0.981335 0.000000 6.873867 3.698952 4.217347 4.592996 4.707263 5.228103 5.802166 4.306565 5.795717 2.974778 3.118697 3.437147 3.528529 4.076540 3.698181 2.020421 1.035405 1.678419 1.645055 4.129161 3.917545 4.799019 1.508519 2.022314 0.000000 2.775558 3.734789 7.669535 4.807972 4.584456 4.302017 3.661219 4.038034 5.097591 3.585148 3.093160 6.833188 7.030253 4.459348 5.270552 6.424476 5.910774 6.127129 4.981864 2.791223 3.251326 1.842760 6.303484 5.632315 5.978581 0.000000 3.357902 4.697604 8.135787 5.627842 5.460126 5.206088 4.499181 4.827702 5.978183 4.517531 4.001647 7.356729 7.613547 4.790699 5.682362 7.042510 6.789773 7.012653 5.883505 3.480050 3.799176 2.506932 6.963579 6.230805 6.781259 0.965126 0.000000 3.266332 3.518000 7.483985 5.127985 4.854290 4.415637 3.893936 4.363129 5.164505 3.203877 2.888396 6.655514 6.943746 4.327668 5.126001 6.021134 5.512162 5.883121 4.577874 3.019054 3.328803 2.209435 5.779338 5.041350 5.519726 0.981409 1.558621 0.000000 8.230050 5.686564 7.270649 4.542288 4.690771 5.692484 6.612390 5.257453 5.784163 5.918458 6.040748 6.625461 5.866346 7.927800 7.420196 6.398695 4.429205 3.614661 4.924332 6.704733 7.042138 7.512968 6.436865 7.115437 5.165592 8.887786 9.800611 8.875662 0.000000 8.545186 6.281133 7.647833 4.708987 4.946982 6.101011 6.976262 5.490989 6.198490 6.563589 6.587930 7.035226 6.196991 8.351914 7.837773 7.019325 5.233316 4.345423 5.676118 7.059023 7.423653 7.875800 7.154983 7.825216 5.935124 9.302133 10.189983 9.380824 0.966207 0.000000 9.048560 6.318263 7.214732 5.343532 5.528560 6.498071 7.429608 5.979823 6.591155 6.446455 6.600122 6.660245 5.917444 8.244916 7.653630 6.403656 4.632264 3.884867 5.286361 7.299073 7.535015 8.140851 6.439460 7.208345 5.265804 9.548567 10.459857 9.472735 0.966248 1.529733 0.000000 6.692845 4.743371 4.857344 6.207378 6.278144 6.426302 6.478531 5.435184 7.165196 3.778236 3.603535 4.268175 4.969803 2.806687 3.171870 3.155405 4.216823 4.862715 3.879064 4.002573 3.411311 4.083726 2.793680 1.815065 3.519284 4.576270 4.988342 3.873806 8.471620 9.145442 8.699180 0.000000 7.429048 5.617152 5.300192 7.167237 7.229566 7.304155 7.317727 6.381786 8.018536 4.662285 4.535503 4.849027 5.645647 3.425731 3.796912 3.757545 5.048551 5.741403 4.759552 4.886178 4.255144 4.887014 3.383631 2.432204 4.297741 5.182271 5.467448 4.431796 9.353697 10.045673 9.536856 0.965050 0.000000 5.915777 4.167515 5.653041 5.969128 5.906335 5.816140 5.788164 5.206222 6.526649 3.256744 3.175197 4.971944 5.565252 3.248319 3.761721 3.845681 4.246230 4.931121 3.693973 3.767212 3.386050 3.670678 3.395883 2.461318 3.756137 3.859191 4.306560 3.057688 8.499100 9.178949 8.808853 0.982899 1.558182 0.000000 8.310615 6.066440 3.161354 4.372525 5.182864 6.802244 7.335188 4.292964 7.493720 5.701429 5.188032 2.712926 1.725856 4.627618 3.841341 3.698894 4.329858 3.544333 4.827623 4.812092 4.536315 5.783776 4.432754 5.040316 4.163896 7.589801 8.254646 7.640985 4.646324 4.784007 4.745099 6.311347 7.092486 6.744018 0.000000 8.172119 6.291375 3.615691 4.213498 5.117561 6.858155 7.310489 4.123207 7.587241 5.996414 5.368836 3.189202 2.251523 4.698380 4.008133 4.372540 4.976978 4.156285 5.329915 4.709941 4.485603 5.656298 5.138993 5.631851 4.865489 7.495152 8.107440 7.666929 5.044803 5.033042 5.265254 6.708843 7.505008 7.093296 0.965254 0.000000 7.634938 5.259396 3.741895 3.623237 4.362858 5.939828 6.536846 3.661025 6.587186 4.976963 4.549498 3.103499 2.206789 4.690153 4.007173 3.651593 3.593435 2.709671 4.071328 4.410359 4.298042 5.386869 4.211085 4.818434 3.623891 7.145133 7.885374 7.178763 3.829209 4.051506 4.030056 6.102846 6.948602 6.420328 0.984476 1.549375 0.000000 4.482386 3.348124 7.087816 5.653021 5.334880 4.762605 4.548984 4.967796 5.391187 2.728704 2.844072 6.290351 6.697449 4.366767 5.000733 5.222403 4.659702 5.308666 3.802066 3.709549 3.781177 3.290519 4.728408 3.934389 4.559701 2.778629 3.325266 1.826058 8.597900 9.255533 9.055447 2.772289 3.260790 1.797814 7.569768 7.821666 7.074512 0.000000 4.121494 2.406596 6.852039 4.891348 4.515729 3.924910 3.850777 4.302764 4.544543 1.785043 2.092045 5.993020 6.281560 4.378128 4.882741 4.883939 3.852775 4.479352 2.931111 3.332679 3.550246 3.084515 4.364842 3.720154 3.913352 2.923183 3.681797 2.132243 7.669704 8.337063 8.145223 3.011241 3.688265 2.149254 6.988006 7.269060 6.403938 0.983648 0.000000 4.829660 3.820231 7.892919 6.402754 5.984571 5.154823 4.927882 5.786915 5.649551 3.312503 3.630046 7.115666 7.542186 5.277461 5.891294 5.919195 5.185082 5.922606 4.340416 4.637170 4.744069 4.187020 5.317095 4.528803 5.129905 3.417251 3.876004 2.455333 9.143979 9.843915 9.584514 3.366426 3.671914 2.401665 8.413484 8.707622 7.883004 0.965407 1.560122 0.000000 6.596406 3.945154 5.020177 2.720420 3.154158 4.504431 5.247471 3.032516 5.028014 3.871553 3.705719 4.217722 3.552521 5.187570 4.726540 4.062216 2.565389 1.546201 2.935310 4.142606 4.346074 5.031482 4.235688 4.774003 3.087042 6.580397 7.442806 6.558900 2.747268 3.221600 3.197007 5.988789 6.903101 6.072589 2.745775 3.168701 1.763433 6.362885 5.535179 7.064238 0.000000 5.742347 3.429437 5.458574 1.733266 2.224826 3.758582 4.438088 2.152910 4.354873 3.505610 3.228832 4.593289 3.965114 5.053759 4.751837 4.510476 2.936874 2.039681 2.964145 3.533081 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9.562106 4.326740 3.798582 3.190098 2.258451 4.119978 3.678230 4.664315 4.381760 8.645070 8.493049 6.848512 7.434574 8.371754 6.941537 6.859068 6.018410 4.268592 5.184352 3.714953 8.273254 7.871264 7.434689 3.190051 3.634826 3.876282 8.425494 8.636445 9.285422 7.310011 8.064195 6.591613 8.405695 8.159416 7.769654 5.268735 4.929510 5.689267 6.832450 5.913194 1.546310 7.314370 0.000000 6.541608 4.913860 3.758607 5.426702 5.751810 6.376461 6.395316 4.557459 7.247817 4.036102 3.430766 3.137310 3.800358 0.978271 1.548095 2.822043 4.420501 4.699468 4.142821 3.019485 2.133004 3.287334 3.045073 2.372864 3.737177 4.333157 4.690336 3.990763 8.102695 8.623002 8.387897 1.835976 2.460892 2.352396 5.163951 5.373933 5.126213 3.689091 3.785196 4.541193 5.405659 5.325757 5.726651 6.371974 6.944406 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8925,2.6232,-.6913;-1.2465,1.4985,1.1472;3.0855,-3.5148,-1.1971;.3659,2.2687,-1.3112;-.2133,2.7088,-.6593;-1.5433,3.1545,.5868;-2.4196,3.0501,.1436;-.0905,1.421,-1.4848;-1.6212,3.9078,1.1844;-1.0738,.5301,1.1938;-1.0098,.2574,.2443;2.5069,-2.7711,-.9887;2.9913,-1.9543,-1.265;-.2395,-2.7784,-1.5218;.7315,-2.8057,-1.4037;1.8689,-2.6369,.6589;1.3315,.0277,1.8928;1.8773,.5198,1.1798;.354,.2573,1.6852;-1.0347,-.156,-1.4669;-.7265,-1.0915,-1.5296;-2.0115,-.1884,-1.5105;1.4495,-2.4869,1.5364;.5174,-2.7745,1.4288;1.4212,-.9932,1.7453;-3.794,-.1277,-1.047;-4.4893,-.5672,-1.5518;-3.7336,-.6003,-.189;4.1318,3.3391,.992;4.5089,3.8553,.2675;4.8953,2.9522,1.4402;-1.1996,-3.2441,1.0741;-1.5157,-4.108,1.366;-1.9317,-2.6112,1.2459;3.764,-.4613,-1.6556;3.5469,-.197,-2.5583;3.3428,.2164,-1.0791;-3.1168,-1.2675,1.3949;-2.46,-.546,1.5202;-3.6838,-1.2574,2.1762;2.5336,1.3212,.0319;1.7755,1.7324,-.4572;-3.8914,1.653,-.8448;3.1025,2.0572,.3556;-3.8876,3.0174,-1.5724;-.6011,-3.0299,-.6483; 0.2996370 0.2368414 0.1700463 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.87D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67050845860 -1147.67050846 1 1.143713031674e+03 -5.584607983535e+03 1.847856607820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT211.600S Tue Nov 5 15:55:40 2024 -19.17012 -19.14135 -19.13623 -19.13538 -19.13375 -19.13277 -19.13096 -19.13061 -19.12953 -19.12715 -19.12690 -19.12622 -19.12021 -19.11851 -19.11497 -1.07598 -1.03646 -1.03188 -1.02915 -1.02559 -1.02375 -1.02099 -1.01876 -1.01669 -1.01042 -1.00747 -1.00577 -1.00275 -1.00015 -0.99333 -0.57184 -0.56574 -0.55793 -0.54694 -0.54455 -0.54313 -0.54236 -0.54082 -0.53789 -0.53681 -0.53540 -0.53372 -0.53226 -0.52802 -0.52573 -0.52329 -0.45520 -0.45090 -0.44320 -0.43305 -0.42307 -0.41854 -0.41117 -0.40508 -0.40206 -0.39805 -0.39548 -0.38973 -0.38463 -0.37715 -0.36710 -0.34039 -0.33778 -0.33580 -0.33537 -0.33398 -0.33264 -0.33070 -0.32999 -0.32909 -0.32592 -0.32544 -0.32469 -0.31877 -0.31664 -0.00350 0.01762 0.02502 0.03814 0.04841 0.05993 0.06310 0.07106 0.07404 0.08454 0.09101 0.10040 0.10299 0.10905 0.11354 0.11754 0.11819 0.12746 0.13170 0.13290 0.13505 0.13984 0.14801 0.15018 0.15502 0.16194 0.16366 0.16762 0.17185 0.17275 0.17893 0.18187 0.18517 0.18956 0.19559 0.19808 0.19896 0.20098 0.20410 0.21007 0.21307 0.21726 0.22298 0.22566 0.22957 0.23518 0.23930 0.24301 0.24764 0.24926 0.26044 0.26153 0.26465 0.26550 0.26899 0.27038 0.27323 0.27483 0.27945 0.28326 0.28718 0.28767 0.29043 0.29460 0.29734 0.30243 0.30439 0.30845 0.30923 0.31412 0.31905 0.32324 0.33009 0.33691 0.35007 0.35756 0.36019 0.36947 0.38436 0.40008 0.41712 0.42742 0.44370 0.45112 0.45779 0.46348 0.47437 0.47648 0.49176 0.49725 0.50331 0.50970 0.51055 0.52962 0.53416 0.53819 0.54299 0.55384 0.55958 0.56164 0.56794 0.57284 0.58541 0.58900 0.59913 0.60530 0.60872 0.61326 0.62392 0.62948 0.63608 0.64882 0.65272 0.66212 0.67097 0.67481 0.68505 0.69190 0.69798 0.71509 0.72350 0.74327 0.93298 0.93370 0.94049 0.94880 0.95804 0.96255 0.96708 0.97284 0.98232 0.98999 0.99579 1.00386 1.01767 1.02095 1.02612 1.02673 1.03215 1.03681 1.04501 1.05122 1.05718 1.05747 1.06437 1.07011 1.07158 1.07684 1.08176 1.08576 1.09134 1.09541 1.09880 1.10368 1.10770 1.11477 1.12046 1.13003 1.13103 1.13521 1.14559 1.15335 1.16143 1.16586 1.17335 1.18812 1.21380 1.22222 1.23812 1.24211 1.25191 1.26209 1.26575 1.27509 1.29010 1.29596 1.29849 1.30337 1.31067 1.31356 1.32138 1.32870 1.34285 1.34701 1.35241 1.35841 1.36657 1.37097 1.37557 1.38863 1.39979 1.40748 1.41191 1.41657 1.42424 1.43015 1.43218 1.44806 1.46379 1.46994 1.47928 1.49087 1.49561 1.50876 1.51490 1.52933 1.54361 1.55259 1.56403 1.57461 1.57958 1.58200 1.59358 1.59513 1.60125 1.60735 1.61891 1.62855 1.64184 1.64343 1.65899 1.66378 1.67014 1.67579 1.68263 1.69325 1.71320 1.71662 1.72143 1.73698 1.74022 1.74559 1.75077 1.77491 1.78274 1.79975 1.81519 1.82425 1.83406 1.85481 1.86998 1.90398 1.91138 1.97036 2.02161 2.02593 2.02859 2.04735 2.05219 2.05511 2.05866 2.08396 2.16477 2.17194 2.19347 2.22640 2.23902 2.24845 2.26899 2.29035 2.30217 2.31782 2.34625 2.35642 2.36247 2.37227 2.37601 2.38328 2.38804 2.40350 2.42051 2.43088 2.44401 2.48056 2.51418 2.54369 2.55971 2.56099 2.56555 2.58188 2.58355 2.59046 2.59251 2.61293 2.68067 2.69141 2.70278 2.71551 2.71688 2.72642 2.73189 2.73855 2.75385 2.76409 2.78947 2.79535 2.80726 2.81179 2.83566 2.85244 2.86469 2.87121 2.88368 2.92179 2.94302 2.94793 3.06280 3.07483 3.07995 3.08747 3.09014 3.09392 3.09482 3.10377 3.10801 3.11009 3.11605 3.11956 3.12161 3.12399 3.13647 3.14029 3.14109 3.14882 3.15207 3.15603 3.16033 3.16470 3.16968 3.17290 3.18884 3.19523 3.20879 3.21773 3.28461 3.29081 3.29984 3.30251 3.30532 3.30831 3.31542 3.32099 3.32245 3.32520 3.32795 3.33194 3.33809 3.35220 3.36996 3.39775 3.51184 3.67141 3.67939 3.69097 3.69205 3.70662 3.71440 3.71565 3.71941 3.72684 3.73357 3.74938 3.75859 3.77437 3.80361 3.87182 3.89877 3.89920 3.90334 3.91075 3.92090 3.92274 3.92472 3.93445 3.93704 3.94094 3.95111 3.96241 3.97068 3.98226 4.00028 4.97066 4.98776 4.99590 5.00045 5.00914 5.01202 5.02109 5.03556 5.04205 5.04945 5.06951 5.07763 5.09779 5.10739 5.23831 5.37708 5.39161 5.39590 5.39831 5.41734 5.43322 5.43982 5.45068 5.46562 5.47236 5.48730 5.49557 5.53261 5.55150 5.59240 5.64980 5.65030 5.65499 5.66134 5.66283 5.66573 5.67084 5.67767 5.68665 5.72713 5.74178 5.74511 5.76477 5.77549 5.81626 49.85873 49.87381 49.87853 49.89078 49.90221 49.90498 49.90841 49.92251 49.92935 49.93128 49.93868 49.94903 49.96675 49.96819 50.00256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.719618 0.456360 0.344147 -0.717409 0.373676 -0.806054 0.434147 0.365941 0.353362 -0.820582 0.438954 -0.797117 0.447607 -0.763674 0.394671 0.410317 -0.701008 0.505131 0.489724 -0.868345 0.460726 0.398962 -0.752122 0.391422 0.515431 -0.739402 0.352499 0.394448 -0.652205 0.327585 0.326829 -0.763968 0.357440 0.408815 -0.743229 0.315123 0.433531 -0.710987 0.379916 0.343956 -0.919001 0.449517 0.415285 0.504031 0.312971 0.372193 1.00000 -2.5933 1.0364 2.6228 3.8313 -32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489 30.9946 -0.4230 -30.5716 19.6092 -7.6324 -2.8489 42.3034 3.3113 -2.2612 33.4099 49.1290 -11.4601 -39.3528 12.5233 31.8387 52.2672 -2628.7698 -2163.2325 -1003.4320 790.6264 240.7555 81.0348 -67.4185 -120.1676 -21.9463 -563.7150 -521.0653 -655.7064 -0.9355 -136.6016 -5.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF123 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6705085 RMSD=4.570e-09 Dipole=-0.6256623,-0.9547257,0.9844274 Quadrupole=12.0961753,-18.0138915,5.9177162,-12.5856271,-18.870004,2.3883418 PG=C01 [X(H31O15)] 0 0.6783146846 -0.135093011 4.7078188626 0 0.0586275594 -1.5471753752 1.6633856664 0 -0.7771367742 2.3055166288 -4.1548975645 0 2.5281302246 0.0046210197 0.8088291337 0 2.3000435452 -0.6945407013 1.4518301881 0 1.4670013858 -1.8120636035 2.7077796858 0 1.2280567369 -1.2604351427 3.4913042629 0 1.7706916876 0.6211323467 0.8653076259 0 1.7184368877 -2.6804419186 3.0445203708 0 -0.6288705829 -1.1480783908 1.0822419229 0 -0.3488088931 -0.2019205052 1.0033737232 0 -0.5581610274 1.8463689809 -3.3348316227 0 0.4059688279 1.631518062 -3.3838069648 0 -1.4784844952 2.6791187186 -0.8274756567 0 -1.1417858815 2.4601025928 -1.7197639005 0 -1.5279664753 0.4366878709 -2.8743932774 0 -0.3236717142 -1.8358931253 -1.3591140119 0 0.6309455953 -1.5246867252 -1.5597726154 0 -0.4654348538 -1.6349371079 -0.3636959241 0 0.1556139595 1.4848440417 1.020633092 0 -0.3959633501 1.9451061208 0.3438675191 0 -0.2653255134 1.6684470839 1.8844816451 0 -2.0186055035 -0.3409369988 -2.5238555673 0 -2.5839665145 0.014175119 -1.8046332593 0 -0.9925745588 -1.2320511572 -1.8690238004 0 -1.205518887 1.474722584 3.4574633735 0 -1.5929217703 2.215759428 3.939388885 0 -1.9566542428 0.9474456506 3.1097026044 0 3.8359994875 -3.0089872568 -2.3280516541 0 4.742506598 -2.6768094313 -2.36623403 0 3.6495811201 -3.3151991995 -3.2253349737 0 -3.5037612484 0.7755086524 -0.4375884756 0 -4.4394293841 0.9768979794 -0.5612343423 0 -3.4170653065 0.4216200699 0.4752840541 0 2.0646041348 1.1545393821 -3.3842370207 0 2.6115170909 1.8409978313 -2.9825202127 0 2.1218225123 0.3863038115 -2.7712660045 0 -2.9707193975 -0.1915542475 2.1052920913 0 -2.2005261359 -0.7325980332 1.8195703332 0 -3.5844356649 -0.7991819653 2.536745805 0 2.0797869934 -0.9982295448 -1.6799384692 0 2.306827028 -0.6688522383 -0.7728375814 0 0.0130817032 0.4614906886 4.2998551855 0 2.7271128469 -1.7067888175 -1.9010853595 0 1.4086853754 0.441042321 4.9653974043 0 -2.2487392375 2.0889815217 -0.7031405689 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6783,-.1351,4.7078;.0586,-1.5472,1.6634;-.7771,2.3055,-4.1549;2.5281,.0046,.8088;2.3,-.6945,1.4518;1.467,-1.8121,2.7078;1.2281,-1.2604,3.4913;1.7707,.6211,.8653;1.7184,-2.6804,3.0445;-.6289,-1.1481,1.0822;-.3488,-.2019,1.0034;-.5582,1.8464,-3.3348;.406,1.6315,-3.3838;-1.4785,2.6791,-.8275;-1.1418,2.4601,-1.7198;-1.528,.4367,-2.8744;-.3237,-1.8359,-1.3591;.6309,-1.5247,-1.5598;-.4654,-1.6349,-.3637;.1556,1.4848,1.0206;-.396,1.9451,.3439;-.2653,1.6684,1.8845;-2.0186,-.3409,-2.5239;-2.584,.0142,-1.8046;-.9926,-1.2321,-1.869;-1.2055,1.4747,3.4575;-1.5929,2.2158,3.9394;-1.9567,.9474,3.1097;3.836,-3.009,-2.3281;4.7425,-2.6768,-2.3662;3.6496,-3.3152,-3.2253;-3.5038,.7755,-.4376;-4.4394,.9769,-.5612;-3.4171,.4216,.4753;2.0646,1.1545,-3.3842;2.6115,1.841,-2.9825;2.1218,.3863,-2.7713;-2.9707,-.1916,2.1053;-2.2005,-.7326,1.8196;-3.5844,-.7992,2.5367;2.0798,-.9982,-1.6799;2.3068,-.6689,-.7728;.0131,.4615,4.2999;2.7271,-1.7068,-1.9011;1.4087,.441,4.9654;-2.2487,2.089,-.7031; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF123/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 14H2OH3O CONF123 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.3992119020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482962876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.412706 0.000000 9.307129 7.028098 0.000000 4.317807 3.039208 6.391987 0.000000 3.680278 2.407423 7.064331 0.976883 0.000000 2.726612 1.773257 8.311857 2.834140 1.876226 0.000000 1.746001 2.188852 8.671863 3.238245 2.372519 0.987572 0.000000 4.065717 2.875700 5.876312 0.978258 1.534672 3.067144 3.275761 0.000000 3.213599 2.438605 9.106003 3.586570 2.611270 0.964725 1.567325 3.956272 0.000000 3.984932 0.984713 6.275104 3.371962 2.986776 2.734214 3.043745 2.989158 3.421773 0.000000 3.844784 1.552846 5.751388 2.890897 2.731338 2.965591 3.129977 2.277885 3.818750 0.989884 0.000000 8.374920 6.072787 0.965026 5.485176 6.126801 7.348371 7.709665 4.956403 8.146843 5.336877 4.802015 0.000000 8.286706 5.974855 1.564798 4.972782 5.690471 7.077533 7.503757 4.575841 7.851049 5.361216 4.814410 0.988992 0.000000 6.573512 5.140882 3.420995 5.087572 5.554646 6.429979 6.441841 4.202139 7.344219 4.360769 3.595631 2.797731 3.344168 0.000000 7.166703 5.380053 2.467132 5.088365 5.644198 6.682838 6.827429 4.306615 7.569972 4.597096 3.889815 1.823659 2.418912 0.978526 0.000000 7.917358 5.200426 2.386620 5.495883 5.886387 6.722155 7.141288 4.990043 7.435669 4.356010 4.103085 1.771927 2.329641 3.036580 2.361464 0.000000 6.379998 3.060231 5.017301 4.027436 4.010982 4.443726 5.124995 3.920636 4.927014 2.554693 2.872603 4.185391 4.081017 4.690582 4.388047 2.985133 0.000000 6.419962 3.273653 4.836096 3.398289 3.541861 4.358162 5.093108 3.432867 4.870105 2.951137 3.046202 3.991093 3.652307 4.760035 4.364255 3.199394 1.023918 0.000000 5.410911 2.095568 5.477001 3.608933 3.439237 3.633132 4.227197 3.405960 4.180707 1.534431 1.983940 4.577744 4.533227 4.455608 4.366431 3.424063 1.025347 1.626286 0.000000 4.061127 3.100916 5.322560 2.804417 3.087754 3.928842 3.845895 1.838097 4.887550 2.747998 1.760658 4.428346 4.413987 2.740817 3.184988 4.370847 4.113418 3.992707 3.469165 0.000000 4.952310 3.760826 4.529247 3.540056 3.932400 4.814046 4.776954 2.592142 5.758464 3.188610 2.246530 3.683597 3.825832 1.755754 2.253896 3.730142 4.147448 4.088747 3.649956 0.986960 0.000000 3.480581 3.239453 6.094416 3.424725 3.514544 3.974007 3.659292 2.506182 4.918723 2.951029 2.069202 5.230549 5.311014 3.138140 3.792820 5.075272 4.775429 4.781453 4.000837 0.978332 1.570700 0.000000 7.720937 4.827307 3.347426 5.647920 5.880633 6.456290 6.896988 5.174048 7.102505 3.948010 3.904983 2.752251 3.241706 3.505734 3.043222 0.984024 2.542502 3.057914 2.958558 4.541377 4.010336 5.152189 0.000000 7.285382 4.631228 3.746815 5.741412 5.912731 6.333037 6.648542 5.143931 7.020394 3.675225 3.595487 3.130867 3.748240 3.046121 2.840713 1.561422 2.954687 3.572634 3.046974 4.201226 3.623797 4.660717 0.981335 0.000000 6.873867 3.698952 4.217347 4.592996 4.707263 5.228103 5.802166 4.306565 5.795717 2.974778 3.118697 3.437147 3.528529 4.076540 3.698181 2.020421 1.035405 1.678419 1.645055 4.129161 3.917545 4.799019 1.508519 2.022314 0.000000 2.775558 3.734789 7.669535 4.807972 4.584456 4.302017 3.661219 4.038034 5.097591 3.585148 3.093160 6.833188 7.030253 4.459348 5.270552 6.424476 5.910774 6.127129 4.981864 2.791223 3.251326 1.842760 6.303484 5.632315 5.978581 0.000000 3.357902 4.697604 8.135787 5.627842 5.460126 5.206088 4.499181 4.827702 5.978183 4.517531 4.001647 7.356729 7.613547 4.790699 5.682362 7.042510 6.789773 7.012653 5.883505 3.480050 3.799176 2.506932 6.963579 6.230805 6.781259 0.965126 0.000000 3.266332 3.518000 7.483985 5.127985 4.854290 4.415637 3.893936 4.363129 5.164505 3.203877 2.888396 6.655514 6.943746 4.327668 5.126001 6.021134 5.512162 5.883121 4.577874 3.019054 3.328803 2.209435 5.779338 5.041350 5.519726 0.981409 1.558621 0.000000 8.230050 5.686564 7.270649 4.542288 4.690771 5.692484 6.612390 5.257453 5.784163 5.918458 6.040748 6.625461 5.866346 7.927800 7.420196 6.398695 4.429205 3.614661 4.924332 6.704733 7.042138 7.512968 6.436865 7.115437 5.165592 8.887786 9.800611 8.875662 0.000000 8.545186 6.281133 7.647833 4.708987 4.946982 6.101011 6.976262 5.490989 6.198490 6.563589 6.587930 7.035226 6.196991 8.351914 7.837773 7.019325 5.233316 4.345423 5.676118 7.059023 7.423653 7.875800 7.154983 7.825216 5.935124 9.302133 10.189983 9.380824 0.966207 0.000000 9.048560 6.318263 7.214732 5.343532 5.528560 6.498071 7.429608 5.979823 6.591155 6.446455 6.600122 6.660245 5.917444 8.244916 7.653630 6.403656 4.632264 3.884867 5.286361 7.299073 7.535015 8.140851 6.439460 7.208345 5.265804 9.548567 10.459857 9.472735 0.966248 1.529733 0.000000 6.692845 4.743371 4.857344 6.207378 6.278144 6.426302 6.478531 5.435184 7.165196 3.778236 3.603535 4.268175 4.969803 2.806687 3.171870 3.155405 4.216823 4.862715 3.879064 4.002573 3.411311 4.083726 2.793680 1.815065 3.519284 4.576270 4.988342 3.873806 8.471620 9.145442 8.699180 0.000000 7.429048 5.617152 5.300192 7.167237 7.229566 7.304155 7.317727 6.381786 8.018536 4.662285 4.535503 4.849027 5.645647 3.425731 3.796912 3.757545 5.048551 5.741403 4.759552 4.886178 4.255144 4.887014 3.383631 2.432204 4.297741 5.182271 5.467448 4.431796 9.353697 10.045673 9.536856 0.965050 0.000000 5.915777 4.167515 5.653041 5.969128 5.906335 5.816140 5.788164 5.206222 6.526649 3.256744 3.175197 4.971944 5.565252 3.248319 3.761721 3.845681 4.246230 4.931121 3.693973 3.767212 3.386050 3.670678 3.395883 2.461318 3.756137 3.859191 4.306560 3.057688 8.499100 9.178949 8.808853 0.982899 1.558182 0.000000 8.310615 6.066440 3.161354 4.372525 5.182864 6.802244 7.335188 4.292964 7.493720 5.701429 5.188032 2.712926 1.725856 4.627618 3.841341 3.698894 4.329858 3.544333 4.827623 4.812092 4.536315 5.783776 4.432754 5.040316 4.163896 7.589801 8.254646 7.640985 4.646324 4.784007 4.745099 6.311347 7.092486 6.744018 0.000000 8.172119 6.291375 3.615691 4.213498 5.117561 6.858155 7.310489 4.123207 7.587241 5.996414 5.368836 3.189202 2.251523 4.698380 4.008133 4.372540 4.976978 4.156285 5.329915 4.709941 4.485603 5.656298 5.138993 5.631851 4.865489 7.495152 8.107440 7.666929 5.044803 5.033042 5.265254 6.708843 7.505008 7.093296 0.965254 0.000000 7.634938 5.259396 3.741895 3.623237 4.362858 5.939828 6.536846 3.661025 6.587186 4.976963 4.549498 3.103499 2.206789 4.690153 4.007173 3.651593 3.593435 2.709671 4.071328 4.410359 4.298042 5.386869 4.211085 4.818434 3.623891 7.145133 7.885374 7.178763 3.829209 4.051506 4.030056 6.102846 6.948602 6.420328 0.984476 1.549375 0.000000 4.482386 3.348124 7.087816 5.653021 5.334880 4.762605 4.548984 4.967796 5.391187 2.728704 2.844072 6.290351 6.697449 4.366767 5.000733 5.222403 4.659702 5.308666 3.802066 3.709549 3.781177 3.290519 4.728408 3.934389 4.559701 2.778629 3.325266 1.826058 8.597900 9.255533 9.055447 2.772289 3.260790 1.797814 7.569768 7.821666 7.074512 0.000000 4.121494 2.406596 6.852039 4.891348 4.515729 3.924910 3.850777 4.302764 4.544543 1.785043 2.092045 5.993020 6.281560 4.378128 4.882741 4.883939 3.852775 4.479352 2.931111 3.332679 3.550246 3.084515 4.364842 3.720154 3.913352 2.923183 3.681797 2.132243 7.669704 8.337063 8.145223 3.011241 3.688265 2.149254 6.988006 7.269060 6.403938 0.983648 0.000000 4.829660 3.820231 7.892919 6.402754 5.984571 5.154823 4.927882 5.786915 5.649551 3.312503 3.630046 7.115666 7.542186 5.277461 5.891294 5.919195 5.185082 5.922606 4.340416 4.637170 4.744069 4.187020 5.317095 4.528803 5.129905 3.417251 3.876004 2.455333 9.143979 9.843915 9.584514 3.366426 3.671914 2.401665 8.413484 8.707622 7.883004 0.965407 1.560122 0.000000 6.596406 3.945154 5.020177 2.720420 3.154158 4.504431 5.247471 3.032516 5.028014 3.871553 3.705719 4.217722 3.552521 5.187570 4.726540 4.062216 2.565389 1.546201 2.935310 4.142606 4.346074 5.031482 4.235688 4.774003 3.087042 6.580397 7.442806 6.558900 2.747268 3.221600 3.197007 5.988789 6.903101 6.072589 2.745775 3.168701 1.763433 6.362885 5.535179 7.064238 0.000000 5.742347 3.429437 5.458574 1.733266 2.224826 3.758582 4.438088 2.152910 4.354873 3.505610 3.228832 4.593289 3.965114 5.053759 4.751837 4.510476 2.936874 2.039681 2.964145 3.533081 3.922357 4.374961 4.677923 5.044897 3.522055 5.901435 6.762699 5.988640 3.198952 3.536006 3.849790 5.996791 6.947319 5.959017 3.194188 3.357809 2.267443 6.030252 5.200084 6.758499 0.991397 0.000000 0.982284 3.314783 8.689518 4.326830 3.831168 3.133311 2.257199 3.861450 3.788910 3.654566 3.381992 7.780273 7.782158 5.782055 6.447013 7.337935 6.116805 6.217869 5.135435 3.438148 4.244793 2.714458 7.164822 6.649025 6.475685 1.794784 2.405544 2.352121 8.401670 8.755177 9.171478 5.908482 6.612162 5.137591 7.983379 7.854164 7.379241 3.761070 3.532382 4.199998 6.493072 5.680771 0.000000 7.095450 4.455530 5.784292 3.211254 3.528325 4.779184 5.614648 3.739905 5.140471 4.524934 4.490190 5.047136 4.327871 6.170565 5.688958 4.862872 3.101240 2.131566 3.544163 5.033445 5.303749 5.888754 4.977473 5.583779 3.749997 7.368965 8.255920 7.354633 1.762853 2.284538 2.278501 6.864941 7.768958 6.923018 3.290267 3.710748 2.346194 7.128274 6.250916 7.768767 0.984882 1.589621 7.107676 0.000000 0.965256 4.083987 9.562106 4.326740 3.798582 3.190098 2.258451 4.119978 3.678230 4.664315 4.381760 8.645070 8.493049 6.848512 7.434574 8.371754 6.941537 6.859068 6.018410 4.268592 5.184352 3.714953 8.273254 7.871264 7.434689 3.190051 3.634826 3.876282 8.425494 8.636445 9.285422 7.310011 8.064195 6.591613 8.405695 8.159416 7.769654 5.268735 4.929510 5.689267 6.832450 5.913194 1.546310 7.314370 0.000000 6.541608 4.913860 3.758607 5.426702 5.751810 6.376461 6.395316 4.557459 7.247817 4.036102 3.430766 3.137310 3.800358 0.978271 1.548095 2.822043 4.420501 4.699468 4.142821 3.019485 2.133004 3.287334 3.045073 2.372864 3.737177 4.333157 4.690336 3.990763 8.102695 8.623002 8.387897 1.835976 2.460892 2.352396 5.163951 5.373933 5.126213 3.689091 3.785196 4.541193 5.405659 5.325757 5.726651 6.371974 6.944406 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8925,2.6232,-.6913;-1.2465,1.4985,1.1472;3.0855,-3.5148,-1.1971;.3659,2.2687,-1.3112;-.2133,2.7088,-.6593;-1.5433,3.1545,.5868;-2.4196,3.0501,.1436;-.0905,1.421,-1.4848;-1.6212,3.9078,1.1844;-1.0738,.5301,1.1938;-1.0098,.2574,.2443;2.5069,-2.7711,-.9887;2.9913,-1.9543,-1.265;-.2395,-2.7784,-1.5218;.7315,-2.8057,-1.4037;1.8689,-2.6369,.6589;1.3315,.0277,1.8928;1.8773,.5198,1.1798;.354,.2573,1.6852;-1.0347,-.156,-1.4669;-.7265,-1.0915,-1.5296;-2.0115,-.1884,-1.5105;1.4495,-2.4869,1.5364;.5174,-2.7745,1.4288;1.4212,-.9932,1.7453;-3.794,-.1277,-1.047;-4.4893,-.5672,-1.5518;-3.7336,-.6003,-.189;4.1318,3.3391,.992;4.5089,3.8553,.2675;4.8953,2.9522,1.4402;-1.1996,-3.2441,1.0741;-1.5157,-4.108,1.366;-1.9317,-2.6112,1.2459;3.764,-.4613,-1.6556;3.5469,-.197,-2.5583;3.3428,.2164,-1.0791;-3.1168,-1.2675,1.3949;-2.46,-.546,1.5202;-3.6838,-1.2574,2.1762;2.5336,1.3212,.0319;1.7755,1.7324,-.4572;-3.8914,1.653,-.8448;3.1025,2.0572,.3556;-3.8876,3.0174,-1.5724;-.6011,-3.0299,-.6483; 0.2996370 0.2368414 0.1700463 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.87D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67050845860 -1147.67050846 1 1.143713031674e+03 -5.584607983535e+03 1.847856607820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT14677.800S Tue Nov 5 16:31:25 2024 -19.17012 -19.14135 -19.13623 -19.13538 -19.13375 -19.13277 -19.13096 -19.13061 -19.12953 -19.12715 -19.12690 -19.12622 -19.12021 -19.11851 -19.11497 -1.07598 -1.03646 -1.03188 -1.02915 -1.02559 -1.02375 -1.02099 -1.01876 -1.01669 -1.01042 -1.00747 -1.00577 -1.00275 -1.00015 -0.99333 -0.57184 -0.56574 -0.55793 -0.54694 -0.54455 -0.54313 -0.54236 -0.54082 -0.53789 -0.53681 -0.53540 -0.53372 -0.53226 -0.52802 -0.52573 -0.52329 -0.45520 -0.45090 -0.44320 -0.43305 -0.42307 -0.41854 -0.41117 -0.40508 -0.40206 -0.39805 -0.39548 -0.38973 -0.38463 -0.37715 -0.36710 -0.34039 -0.33778 -0.33580 -0.33537 -0.33398 -0.33264 -0.33070 -0.32999 -0.32909 -0.32592 -0.32544 -0.32469 -0.31877 -0.31664 -0.00350 0.01762 0.02502 0.03814 0.04841 0.05993 0.06310 0.07106 0.07404 0.08454 0.09101 0.10040 0.10299 0.10905 0.11354 0.11754 0.11819 0.12746 0.13170 0.13290 0.13505 0.13984 0.14801 0.15018 0.15502 0.16194 0.16366 0.16762 0.17185 0.17275 0.17893 0.18187 0.18517 0.18956 0.19559 0.19808 0.19896 0.20098 0.20410 0.21007 0.21307 0.21726 0.22298 0.22566 0.22957 0.23518 0.23930 0.24301 0.24764 0.24926 0.26044 0.26153 0.26465 0.26550 0.26899 0.27038 0.27323 0.27483 0.27945 0.28326 0.28718 0.28767 0.29043 0.29460 0.29734 0.30243 0.30439 0.30845 0.30923 0.31412 0.31905 0.32324 0.33009 0.33691 0.35007 0.35756 0.36019 0.36947 0.38436 0.40008 0.41712 0.42742 0.44370 0.45112 0.45779 0.46348 0.47437 0.47648 0.49176 0.49725 0.50331 0.50970 0.51055 0.52962 0.53416 0.53819 0.54299 0.55384 0.55958 0.56164 0.56794 0.57284 0.58541 0.58900 0.59913 0.60530 0.60872 0.61326 0.62392 0.62948 0.63608 0.64882 0.65272 0.66212 0.67097 0.67481 0.68505 0.69190 0.69798 0.71509 0.72350 0.74327 0.93298 0.93370 0.94049 0.94880 0.95804 0.96255 0.96708 0.97284 0.98232 0.98999 0.99579 1.00386 1.01767 1.02095 1.02612 1.02673 1.03215 1.03681 1.04501 1.05122 1.05718 1.05747 1.06437 1.07011 1.07158 1.07684 1.08176 1.08576 1.09134 1.09541 1.09880 1.10368 1.10770 1.11477 1.12046 1.13003 1.13103 1.13521 1.14559 1.15335 1.16143 1.16586 1.17335 1.18812 1.21380 1.22222 1.23812 1.24211 1.25191 1.26209 1.26575 1.27509 1.29010 1.29596 1.29849 1.30337 1.31067 1.31356 1.32138 1.32870 1.34285 1.34701 1.35241 1.35841 1.36657 1.37097 1.37557 1.38863 1.39979 1.40748 1.41191 1.41657 1.42424 1.43015 1.43218 1.44806 1.46379 1.46994 1.47928 1.49087 1.49561 1.50876 1.51490 1.52933 1.54361 1.55259 1.56403 1.57461 1.57958 1.58200 1.59358 1.59513 1.60125 1.60735 1.61891 1.62855 1.64184 1.64343 1.65899 1.66378 1.67014 1.67579 1.68263 1.69325 1.71320 1.71662 1.72143 1.73698 1.74022 1.74559 1.75077 1.77491 1.78274 1.79975 1.81519 1.82425 1.83406 1.85481 1.86998 1.90398 1.91138 1.97036 2.02161 2.02593 2.02859 2.04735 2.05219 2.05511 2.05866 2.08396 2.16477 2.17194 2.19347 2.22640 2.23902 2.24845 2.26899 2.29035 2.30217 2.31782 2.34625 2.35642 2.36247 2.37227 2.37601 2.38328 2.38804 2.40350 2.42051 2.43088 2.44401 2.48056 2.51418 2.54369 2.55971 2.56099 2.56555 2.58188 2.58355 2.59046 2.59251 2.61293 2.68067 2.69141 2.70278 2.71551 2.71688 2.72642 2.73189 2.73855 2.75385 2.76409 2.78947 2.79535 2.80726 2.81179 2.83566 2.85244 2.86469 2.87121 2.88368 2.92179 2.94302 2.94793 3.06280 3.07483 3.07995 3.08747 3.09014 3.09392 3.09482 3.10377 3.10801 3.11009 3.11605 3.11956 3.12161 3.12399 3.13647 3.14029 3.14109 3.14882 3.15207 3.15603 3.16033 3.16470 3.16968 3.17290 3.18884 3.19523 3.20879 3.21773 3.28461 3.29081 3.29984 3.30251 3.30532 3.30831 3.31542 3.32099 3.32245 3.32520 3.32795 3.33194 3.33809 3.35220 3.36996 3.39775 3.51184 3.67141 3.67939 3.69097 3.69205 3.70662 3.71440 3.71565 3.71941 3.72684 3.73357 3.74938 3.75859 3.77437 3.80361 3.87182 3.89877 3.89920 3.90334 3.91075 3.92090 3.92274 3.92472 3.93445 3.93704 3.94094 3.95111 3.96241 3.97068 3.98226 4.00028 4.97066 4.98776 4.99590 5.00045 5.00914 5.01202 5.02109 5.03556 5.04205 5.04945 5.06951 5.07763 5.09779 5.10739 5.23831 5.37708 5.39161 5.39590 5.39831 5.41734 5.43322 5.43982 5.45068 5.46562 5.47236 5.48730 5.49557 5.53261 5.55150 5.59240 5.64980 5.65030 5.65499 5.66134 5.66283 5.66573 5.67084 5.67767 5.68665 5.72713 5.74178 5.74511 5.76477 5.77549 5.81626 49.85873 49.87381 49.87853 49.89078 49.90221 49.90498 49.90841 49.92251 49.92935 49.93128 49.93868 49.94903 49.96675 49.96819 50.00256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.719618 0.456360 0.344147 -0.717409 0.373676 -0.806054 0.434147 0.365941 0.353362 -0.820582 0.438954 -0.797117 0.447607 -0.763674 0.394671 0.410317 -0.701008 0.505131 0.489724 -0.868345 0.460726 0.398962 -0.752122 0.391422 0.515431 -0.739402 0.352499 0.394448 -0.652205 0.327585 0.326829 -0.763968 0.357440 0.408815 -0.743229 0.315123 0.433531 -0.710987 0.379916 0.343956 -0.919001 0.449517 0.415285 0.504031 0.312971 0.372193 1.00000 -2.5933 1.0364 2.6228 3.8313 -32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489 30.9946 -0.4230 -30.5716 19.6092 -7.6324 -2.8489 42.3034 3.3113 -2.2612 33.4099 49.1290 -11.4601 -39.3528 12.5233 31.8387 52.2672 -2628.7698 -2163.2325 -1003.4320 790.6264 240.7555 81.0348 -67.4185 -120.1676 -21.9463 -563.7150 -521.0653 -655.7064 -0.9355 -136.6016 -5.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3OCONF123 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6705085 RMSD=4.570e-09 Dipole=-0.6256623,-0.9547257,0.9844274 Quadrupole=12.0961753,-18.0138915,5.9177162,-12.5856271,-18.870004,2.3883418 PG=C01 [X(H31O15)] 0 0.6783146846 -0.135093011 4.7078188626 0 0.0586275594 -1.5471753752 1.6633856664 0 -0.7771367742 2.3055166288 -4.1548975645 0 2.5281302246 0.0046210197 0.8088291337 0 2.3000435452 -0.6945407013 1.4518301881 0 1.4670013858 -1.8120636035 2.7077796858 0 1.2280567369 -1.2604351427 3.4913042629 0 1.7706916876 0.6211323467 0.8653076259 0 1.7184368877 -2.6804419186 3.0445203708 0 -0.6288705829 -1.1480783908 1.0822419229 0 -0.3488088931 -0.2019205052 1.0033737232 0 -0.5581610274 1.8463689809 -3.3348316227 0 0.4059688279 1.631518062 -3.3838069648 0 -1.4784844952 2.6791187186 -0.8274756567 0 -1.1417858815 2.4601025928 -1.7197639005 0 -1.5279664753 0.4366878709 -2.8743932774 0 -0.3236717142 -1.8358931253 -1.3591140119 0 0.6309455953 -1.5246867252 -1.5597726154 0 -0.4654348538 -1.6349371079 -0.3636959241 0 0.1556139595 1.4848440417 1.020633092 0 -0.3959633501 1.9451061208 0.3438675191 0 -0.2653255134 1.6684470839 1.8844816451 0 -2.0186055035 -0.3409369988 -2.5238555673 0 -2.5839665145 0.014175119 -1.8046332593 0 -0.9925745588 -1.2320511572 -1.8690238004 0 -1.205518887 1.474722584 3.4574633735 0 -1.5929217703 2.215759428 3.939388885 0 -1.9566542428 0.9474456506 3.1097026044 0 3.8359994875 -3.0089872568 -2.3280516541 0 4.742506598 -2.6768094313 -2.36623403 0 3.6495811201 -3.3151991995 -3.2253349737 0 -3.5037612484 0.7755086524 -0.4375884756 0 -4.4394293841 0.9768979794 -0.5612343423 0 -3.4170653065 0.4216200699 0.4752840541 0 2.0646041348 1.1545393821 -3.3842370207 0 2.6115170909 1.8409978313 -2.9825202127 0 2.1218225123 0.3863038115 -2.7712660045 0 -2.9707193975 -0.1915542475 2.1052920913 0 -2.2005261359 -0.7325980332 1.8195703332 0 -3.5844356649 -0.7991819653 2.536745805 0 2.0797869934 -0.9982295448 -1.6799384692 0 2.306827028 -0.6688522383 -0.7728375814 0 0.0130817032 0.4614906886 4.2998551855 0 2.7271128469 -1.7067888175 -1.9010853595 0 1.4086853754 0.441042321 4.9653974043 0 -2.2487392375 2.0889815217 -0.7031405689 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6783,-.1351,4.7078;.0586,-1.5472,1.6634;-.7771,2.3055,-4.1549;2.5281,.0046,.8088;2.3,-.6945,1.4518;1.467,-1.8121,2.7078;1.2281,-1.2604,3.4913;1.7707,.6211,.8653;1.7184,-2.6804,3.0445;-.6289,-1.1481,1.0822;-.3488,-.2019,1.0034;-.5582,1.8464,-3.3348;.406,1.6315,-3.3838;-1.4785,2.6791,-.8275;-1.1418,2.4601,-1.7198;-1.528,.4367,-2.8744;-.3237,-1.8359,-1.3591;.6309,-1.5247,-1.5598;-.4654,-1.6349,-.3637;.1556,1.4848,1.0206;-.396,1.9451,.3439;-.2653,1.6684,1.8845;-2.0186,-.3409,-2.5239;-2.584,.0142,-1.8046;-.9926,-1.2321,-1.869;-1.2055,1.4747,3.4575;-1.5929,2.2158,3.9394;-1.9567,.9474,3.1097;3.836,-3.009,-2.3281;4.7425,-2.6768,-2.3662;3.6496,-3.3152,-3.2253;-3.5038,.7755,-.4376;-4.4394,.9769,-.5612;-3.4171,.4216,.4753;2.0646,1.1545,-3.3842;2.6115,1.841,-2.9825;2.1218,.3863,-2.7713;-2.9707,-.1916,2.1053;-2.2005,-.7326,1.8196;-3.5844,-.7992,2.5367;2.0798,-.9982,-1.6799;2.3068,-.6689,-.7728;.0131,.4615,4.2999;2.7271,-1.7068,-1.9011;1.4087,.441,4.9654;-2.2487,2.089,-.7031; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF123/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 14H2OH3O CONF123 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1445.3992119020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482962876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.412706 0.000000 9.307129 7.028098 0.000000 4.317807 3.039208 6.391987 0.000000 3.680278 2.407423 7.064331 0.976883 0.000000 2.726612 1.773257 8.311857 2.834140 1.876226 0.000000 1.746001 2.188852 8.671863 3.238245 2.372519 0.987572 0.000000 4.065717 2.875700 5.876312 0.978258 1.534672 3.067144 3.275761 0.000000 3.213599 2.438605 9.106003 3.586570 2.611270 0.964725 1.567325 3.956272 0.000000 3.984932 0.984713 6.275104 3.371962 2.986776 2.734214 3.043745 2.989158 3.421773 0.000000 3.844784 1.552846 5.751388 2.890897 2.731338 2.965591 3.129977 2.277885 3.818750 0.989884 0.000000 8.374920 6.072787 0.965026 5.485176 6.126801 7.348371 7.709665 4.956403 8.146843 5.336877 4.802015 0.000000 8.286706 5.974855 1.564798 4.972782 5.690471 7.077533 7.503757 4.575841 7.851049 5.361216 4.814410 0.988992 0.000000 6.573512 5.140882 3.420995 5.087572 5.554646 6.429979 6.441841 4.202139 7.344219 4.360769 3.595631 2.797731 3.344168 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8925,2.6232,-.6913;-1.2465,1.4985,1.1472;3.0855,-3.5148,-1.1971;.3659,2.2687,-1.3112;-.2133,2.7088,-.6593;-1.5433,3.1545,.5868;-2.4196,3.0501,.1436;-.0905,1.421,-1.4848;-1.6212,3.9078,1.1844;-1.0738,.5301,1.1938;-1.0098,.2574,.2443;2.5069,-2.7711,-.9887;2.9913,-1.9543,-1.265;-.2395,-2.7784,-1.5218;.7315,-2.8057,-1.4037;1.8689,-2.6369,.6589;1.3315,.0277,1.8928;1.8773,.5198,1.1798;.354,.2573,1.6852;-1.0347,-.156,-1.4669;-.7265,-1.0915,-1.5296;-2.0115,-.1884,-1.5105;1.4495,-2.4869,1.5364;.5174,-2.7745,1.4288;1.4212,-.9932,1.7453;-3.794,-.1277,-1.047;-4.4893,-.5672,-1.5518;-3.7336,-.6003,-.189;4.1318,3.3391,.992;4.5089,3.8553,.2675;4.8953,2.9522,1.4402;-1.1996,-3.2441,1.0741;-1.5157,-4.108,1.366;-1.9317,-2.6112,1.2459;3.764,-.4613,-1.6556;3.5469,-.197,-2.5583;3.3428,.2164,-1.0791;-3.1168,-1.2675,1.3949;-2.46,-.546,1.5202;-3.6838,-1.2574,2.1762;2.5336,1.3212,.0319;1.7755,1.7324,-.4572;-3.8914,1.653,-.8448;3.1025,2.0572,.3556;-3.8876,3.0174,-1.5724;-.6011,-3.0299,-.6483; 0.2996370 0.2368414 0.1700463 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 5.20D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 912 900 904 912 912 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68255697963 -1147.70992720636 -0.027370226735 -1147.71002436394 -0.000097157576 -1147.71004208150 -0.000017717558 -1147.71005134922 -0.000009267726 -1147.71005142647 -0.000000077246 -1147.71005146864 -0.000000042176 -1147.71005146870 -0.000000000055 -1147.71005146890 -0.000000000205 -1147.71005147 9 1.143616183416e+03 -5.584837249921e+03 1.848143179454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4228.600S Tue Nov 5 16:40:28 2024 -19.16987 -19.14107 -19.13603 -19.13517 -19.13355 -19.13251 -19.13075 -19.13035 -19.12929 -19.12703 -19.12688 -19.12615 -19.11997 -19.11852 -19.11497 -1.07515 -1.03564 -1.03096 -1.02839 -1.02478 -1.02296 -1.02015 -1.01796 -1.01584 -1.00954 -1.00658 -1.00488 -1.00188 -0.99928 -0.99241 -0.57094 -0.56494 -0.55698 -0.54603 -0.54365 -0.54214 -0.54146 -0.53982 -0.53700 -0.53592 -0.53446 -0.53280 -0.53131 -0.52710 -0.52483 -0.52237 -0.45523 -0.45093 -0.44319 -0.43309 -0.42315 -0.41869 -0.41134 -0.40522 -0.40214 -0.39806 -0.39555 -0.38993 -0.38474 -0.37729 -0.36729 -0.34059 -0.33807 -0.33610 -0.33556 -0.33431 -0.33295 -0.33096 -0.33027 -0.32935 -0.32621 -0.32569 -0.32493 -0.31907 -0.31694 -0.00449 0.01644 0.02369 0.03675 0.04655 0.05833 0.06162 0.06948 0.07243 0.08292 0.08944 0.09907 0.10162 0.10806 0.11206 0.11605 0.11669 0.12559 0.13022 0.13156 0.13371 0.13838 0.14604 0.14877 0.15312 0.15952 0.16121 0.16589 0.17022 0.17056 0.17734 0.17923 0.18244 0.18646 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0.86244 0.86623 0.86716 0.87894 0.88301 0.88615 0.89077 0.89336 0.90391 0.90546 0.91206 0.91666 0.91937 0.92676 0.92822 0.93679 0.93871 0.93941 0.94472 0.95356 0.95825 0.96146 0.96302 0.96818 0.97732 0.98149 0.98596 0.99018 0.99753 1.00276 1.00487 1.00954 1.01089 1.01467 1.02635 1.02986 1.03132 1.04039 1.04416 1.04913 1.05134 1.05783 1.06092 1.06735 1.07398 1.07938 1.08035 1.08694 1.09295 1.09521 1.09788 1.10546 1.10717 1.11476 1.11864 1.12211 1.12427 1.12770 1.13037 1.13811 1.14655 1.15192 1.15493 1.15800 1.16066 1.16341 1.17093 1.17262 1.17752 1.18679 1.18928 1.20005 1.20800 1.21474 1.22308 1.22993 1.23340 1.24395 1.25159 1.25546 1.26175 1.26901 1.27717 1.28027 1.28496 1.29286 1.30711 1.30758 1.31450 1.31588 1.32941 1.33650 1.33907 1.34083 1.34596 1.35239 1.35811 1.37219 1.38154 1.38888 1.39057 1.39865 1.40654 1.41192 1.41946 1.42896 1.43245 1.44310 1.44514 1.45628 1.46338 1.46900 1.47816 1.49579 1.50748 1.51018 1.51894 1.52478 1.53815 1.53959 1.54455 1.55069 1.55671 1.56122 1.56472 1.57527 1.57910 1.58074 1.59341 1.60136 1.61063 1.61471 1.61577 1.62283 1.63525 1.64092 1.64885 1.66565 1.67488 1.68241 1.69302 1.70483 1.71751 1.72519 1.73697 1.74548 1.75876 1.77568 1.79171 1.80561 1.81925 1.82414 1.83487 1.85008 1.85547 1.86518 1.89783 1.91870 1.93576 1.93650 1.95262 1.97484 1.99567 2.02214 2.03462 2.04124 2.05048 2.08211 2.09138 2.11655 2.12053 2.14639 2.14702 2.16021 2.19458 2.19907 2.21888 2.24801 2.27506 2.28326 2.30458 2.30731 2.31794 2.32578 2.33131 2.33575 2.36812 2.39833 2.41495 2.43907 2.47477 2.67122 2.70399 2.70593 2.72141 2.73570 2.74475 2.75569 2.75815 2.76809 2.77765 2.79431 2.80431 2.80602 2.81802 2.82867 2.84364 2.86041 2.87742 2.88314 2.88854 2.91518 2.91977 2.93366 2.95466 2.96404 2.98520 3.01128 3.03312 3.04435 3.06090 3.07160 3.11567 3.11938 3.12427 3.13840 3.15532 3.16446 3.17115 3.17634 3.18039 3.19803 3.21559 3.21938 3.22808 3.24433 3.25942 3.26659 3.27634 3.28462 3.29181 3.29681 3.31221 3.31598 3.32185 3.32701 3.33040 3.34294 3.35064 3.35339 3.35939 3.36176 3.37249 3.37942 3.38763 3.39793 3.40135 3.40324 3.41646 3.42210 3.42566 3.43530 3.43816 3.44608 3.45134 3.45528 3.45966 3.46251 3.47207 3.47916 3.48536 3.48944 3.49117 3.50625 3.51175 3.51433 3.52227 3.52529 3.53711 3.53938 3.55058 3.55553 3.55999 3.56346 3.57002 3.58694 3.59311 3.59623 3.60557 3.61275 3.61675 3.63526 3.64288 3.64897 3.66813 3.68482 3.70699 3.75572 3.79083 3.82816 3.83462 3.84417 3.85201 3.86551 3.89586 3.91934 3.93720 3.96751 3.97844 3.98450 3.99721 4.00147 4.00799 4.01440 4.02093 4.03010 4.03341 4.03466 4.04131 4.04756 4.06021 4.07365 4.09907 4.11478 4.12698 4.14108 4.14811 4.15351 4.15698 4.16487 4.18788 4.19224 4.20059 4.21177 4.22375 4.23270 4.23622 4.24712 4.25817 4.26520 4.27588 4.27907 4.29384 4.30599 4.31240 4.32840 4.33465 4.36204 4.37367 4.37791 4.39033 4.40792 4.42392 4.43419 4.44058 4.45442 4.45739 4.47518 4.49273 4.55961 4.62487 4.63861 4.64162 4.64905 4.65255 4.66120 4.66310 4.67552 4.71927 4.73193 4.74891 4.75922 4.76058 4.79554 4.81813 4.82400 4.83365 4.84186 4.85359 4.85670 4.87524 4.88024 4.90533 4.90941 4.92611 4.92974 4.94333 4.95621 4.96069 4.98330 5.04290 5.05440 5.05996 5.07002 5.07460 5.08004 5.10436 5.10841 5.11377 5.12655 5.13278 5.14827 5.15767 5.16594 5.17011 5.17128 5.18850 5.20188 5.21384 5.21628 5.21755 5.22567 5.23814 5.25186 5.25804 5.26107 5.26468 5.27953 5.28314 5.30058 5.30759 5.30929 5.31560 5.32638 5.33973 5.34372 5.34642 5.34941 5.36345 5.36442 5.37008 5.37267 5.38170 5.38574 5.38999 5.39418 5.40119 5.40389 5.41152 5.41522 5.41960 5.42558 5.43128 5.43575 5.44384 5.45093 5.45584 5.45913 5.46187 5.46785 5.47203 5.47789 5.48592 5.49684 5.50473 5.51272 5.53501 5.54698 5.54999 5.55250 5.55890 5.55984 5.56632 5.57181 5.57257 5.57736 5.57914 5.58275 5.58496 5.58626 5.59492 5.59642 5.59716 5.60854 5.61014 5.62143 5.62923 5.63713 5.65081 5.65387 5.66721 5.68032 5.68537 5.69356 5.71312 5.72175 5.72424 5.72865 5.73757 5.75074 5.76052 5.77514 5.77905 5.78291 5.79938 5.81292 5.83103 5.85229 5.86549 5.86763 5.87983 5.91601 5.92870 5.95814 5.96248 5.96456 6.01171 6.03905 6.04585 6.74019 6.78869 6.92879 6.93924 6.94747 6.95172 6.96274 6.96834 6.98093 6.98495 6.98982 6.99335 6.99834 7.00125 7.00876 7.01019 7.01847 7.02234 7.02395 7.03214 7.03646 7.06003 7.07028 7.07947 7.09871 7.10678 7.11730 7.12345 7.13419 7.15163 7.18454 14.36867 14.37211 14.37561 14.37716 14.38047 14.38191 14.38439 14.38899 14.39241 14.39603 14.39670 14.40021 14.40379 14.40620 14.40806 14.41220 14.41417 14.41515 14.42640 14.42857 14.42988 14.43278 14.43741 14.44069 14.44515 14.44705 14.45377 14.45517 14.45795 14.46447 14.47103 14.47815 14.48196 14.48277 14.48619 14.48804 14.49693 14.50806 14.51496 14.52182 14.53103 14.53804 14.55549 14.56773 14.63581 14.64120 14.66219 14.66633 14.67509 14.68163 14.68507 14.68692 14.69081 14.69346 14.69644 14.70937 14.71084 14.72488 14.75284 14.84714 14.89378 15.02878 15.04945 15.05135 15.05866 15.06001 15.06122 15.06364 15.06410 15.06573 15.07058 15.07217 15.08349 15.08831 15.09611 49.96281 50.00321 50.01451 50.01912 50.02967 50.03800 50.04535 50.04900 50.05193 50.06016 50.06086 50.09614 50.09856 50.10433 50.13395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.777651 0.452614 0.293720 -0.788018 0.368405 -0.776492 0.486213 0.393627 0.307862 -0.984160 0.574908 -0.799429 0.505743 -0.860760 0.435178 0.473152 -0.949854 0.638976 0.633191 -0.921949 0.489326 0.406147 -0.891337 0.434378 0.642445 -0.715129 0.307079 0.425003 -0.629760 0.305292 0.304372 -0.745054 0.304949 0.452882 -0.816665 0.292072 0.518502 -0.755430 0.462318 0.292477 -1.046415 0.535074 0.477335 0.532866 0.292259 0.419739 1.00000 -2.4473 1.0495 2.7207 3.8070 -32.5025 -63.2596 -92.9314 19.0434 -7.2969 -2.6059 30.3953 -0.3618 -30.0335 19.0434 -7.2969 -2.6059 40.8647 4.3036 -1.5739 32.4959 46.5990 -10.4438 -37.6415 11.8429 31.9946 51.0996 -2629.6730 -2153.8697 -994.3886 761.3867 232.3734 76.9187 -65.1768 -114.9185 -21.0102 -565.9892 -519.7725 -647.9687 0.7305 -134.3885 -4.4835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF123water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7100515 RMSD=3.419e-09 Dipole=-0.6158794,-0.9982932,0.9313524 Quadrupole=11.6240771,-17.5557448,5.9316677,-12.4337573,-18.4111005,2.3435597 PG=C01 [X(H31O15)] 0 0.6783146846 -0.135093011 4.7078188626 0 0.0586275594 -1.5471753752 1.6633856664 0 -0.7771367742 2.3055166288 -4.1548975645 0 2.5281302246 0.0046210197 0.8088291337 0 2.3000435452 -0.6945407013 1.4518301881 0 1.4670013858 -1.8120636035 2.7077796858 0 1.2280567369 -1.2604351427 3.4913042629 0 1.7706916876 0.6211323467 0.8653076259 0 1.7184368877 -2.6804419186 3.0445203708 0 -0.6288705829 -1.1480783908 1.0822419229 0 -0.3488088931 -0.2019205052 1.0033737232 0 -0.5581610274 1.8463689809 -3.3348316227 0 0.4059688279 1.631518062 -3.3838069648 0 -1.4784844952 2.6791187186 -0.8274756567 0 -1.1417858815 2.4601025928 -1.7197639005 0 -1.5279664753 0.4366878709 -2.8743932774 0 -0.3236717142 -1.8358931253 -1.3591140119 0 0.6309455953 -1.5246867252 -1.5597726154 0 -0.4654348538 -1.6349371079 -0.3636959241 0 0.1556139595 1.4848440417 1.020633092 0 -0.3959633501 1.9451061208 0.3438675191 0 -0.2653255134 1.6684470839 1.8844816451 0 -2.0186055035 -0.3409369988 -2.5238555673 0 -2.5839665145 0.014175119 -1.8046332593 0 -0.9925745588 -1.2320511572 -1.8690238004 0 -1.205518887 1.474722584 3.4574633735 0 -1.5929217703 2.215759428 3.939388885 0 -1.9566542428 0.9474456506 3.1097026044 0 3.8359994875 -3.0089872568 -2.3280516541 0 4.742506598 -2.6768094313 -2.36623403 0 3.6495811201 -3.3151991995 -3.2253349737 0 -3.5037612484 0.7755086524 -0.4375884756 0 -4.4394293841 0.9768979794 -0.5612343423 0 -3.4170653065 0.4216200699 0.4752840541 0 2.0646041348 1.1545393821 -3.3842370207 0 2.6115170909 1.8409978313 -2.9825202127 0 2.1218225123 0.3863038115 -2.7712660045 0 -2.9707193975 -0.1915542475 2.1052920913 0 -2.2005261359 -0.7325980332 1.8195703332 0 -3.5844356649 -0.7991819653 2.536745805 0 2.0797869934 -0.9982295448 -1.6799384692 0 2.306827028 -0.6688522383 -0.7728375814 0 0.0130817032 0.4614906886 4.2998551855 0 2.7271128469 -1.7067888175 -1.9010853595 0 1.4086853754 0.441042321 4.9653974043 0 -2.2487392375 2.0889815217 -0.7031405689