Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF358 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0443,1.7808,2.0552;-1.2253,-3.2979,1.8319;-.5389,.9733,-4.5993;.4601,.2199,3.8161;.1705,.393,4.7171;-1.2494,2.2314,-1.9008;-1.8535,2.9808,-1.8887;-.3573,.1656,3.2784;-1.8257,1.4177,-1.8515;-.7641,-2.5868,1.3764;.1135,-2.4978,1.8261;-.0455,1.7384,-4.2866;-.4845,1.9768,-3.4396;1.5449,-2.1492,2.6835;1.2175,-1.4087,3.2243;2.1648,-1.721,2.0596;-2.6663,.0086,-1.7357;-2.0131,-.7118,-1.5984;-3.1721,.0601,-.8983;3.16,-.6813,.9719;2.6819,-.6814,.1112;4.0667,-.9345,.774;-.8256,-2.0236,-1.3988;-.8782,-2.2943,-.4656;.032,-1.5596,-1.4507;1.5444,-.5553,-1.1942;1.8534,-.1138,-2.0212;.9992,.1156,-.724;-1.611,-.0487,1.9817;-1.4051,-.9904,1.7913;-1.0698,.4436,1.3212;-4.0118,.1389,.6822;-4.3935,-.7418,.7475;-3.1969,.0911,1.2279;2.3101,.6674,-3.4726;2.8422,1.4177,-3.1904;1.4659,1.0659,-3.7877;.0631,1.1856,.2578;.7404,1.6247,.8152;1.5358,1.3651,2.7748;-.3099,1.8201,-.3829;2.5802,1.0486,1.708; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520757/Gau-237309.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520757/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF358/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF358 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 4 4 4 4 6 6 6 6 8 9 10 10 10 11 12 12 14 14 16 17 17 18 19 20 20 21 23 23 25 26 26 27 28 29 29 29 31 32 32 35 35 38 38 39 40 42 10 12 5 8 15 40 7 9 13 41 29 17 11 24 30 14 13 37 15 16 20 18 19 23 32 21 22 26 24 25 26 27 28 35 38 30 31 34 38 33 34 36 37 39 41 1.8061 0.9742 0.9715 0.9621 0.9626 0.9621 0.9799 1.8911 1.885 0.9627 0.9983 1.7372 1.8319 1.8163 1.6449 0.9902 1.8685 1.7697 1.7045 0.9833 1.7279 0.9737 0.9783 1.804 0.9821 0.9796 1.7806 1.7915 0.9845 0.9619 1.7361 0.9732 0.9764 1.8336 0.987 0.984 1.7104 1.7277 0.9826 0.9856 1.7615 1.7219 0.9621 0.9819 0.9621 0.9852 0.981 0.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 39 39 40 5 5 5 8 8 15 7 7 7 9 9 13 2 2 2 11 11 24 3 3 13 11 11 15 4 9 9 18 16 16 21 18 18 24 21 21 21 25 25 27 8 8 8 30 30 31 19 19 33 27 27 36 28 28 28 31 31 39 1 1 6 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 39 40 41 40 42 42 8 15 40 15 40 40 9 13 41 13 41 41 11 24 30 24 30 30 13 37 37 15 16 16 14 18 19 19 21 22 22 24 25 25 25 27 28 27 28 28 30 31 34 31 34 34 33 34 34 36 37 37 31 39 41 39 41 41 38 4 38 95.3616 95.0328 103.32 105.8335 124.6556 125.4343 96.5828 101.9171 96.9935 105.7651 113.6742 119.0857 100.2849 94.1362 118.3777 106.0371 123.5808 112.4617 119.1949 97.6698 93.8859 104.1012 103.4614 103.6623 98.7736 107.5041 103.5535 164.47 107.3551 106.202 105.2139 105.022 119.4957 106.1309 106.045 103.2807 103.3335 127.292 117.2167 93.05 112.7044 89.0479 105.5968 96.1306 92.3215 156.5768 103.5175 100.4702 99.6665 101.8614 95.6899 104.2969 104.7753 103.1426 104.6139 116.1406 103.0655 103.6951 107.2309 115.7305 110.2376 158.0119 164.823 152.3773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 6 10 6 14 17 17 20 10 23 26 26 10 29 29 12 4 6 10 6 14 17 17 20 10 23 26 26 10 29 29 12 8 9 11 13 16 18 19 21 24 25 27 28 30 31 34 37 8 9 11 13 16 18 19 21 24 25 27 28 30 31 34 37 29 17 14 12 20 23 32 26 23 26 35 38 29 38 32 35 29 17 14 12 20 23 32 26 23 26 35 38 29 38 32 35 11 3 8 20 9 1 1 2 1 3 6 2 3 4 3 1 11 3 8 20 9 1 1 2 1 3 6 2 3 4 3 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 -2 170.8309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.125 172.3755 176.3628 174.2099 181.0007 177.1079 172.09 170.4183 185.602 177.5873 175.0146 175.7252 173.651 171.9385 178.3446 189.6651 175.3834 180.0865 175.4596 172.267 181.2852 181.3381 169.9285 178.2443 168.969 181.3442 176.0758 188.6276 174.9948 177.1408 178.4027 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 40 42 39 42 5 5 5 15 15 15 40 40 40 5 8 40 5 8 15 7 7 9 9 41 41 7 7 13 13 41 41 7 9 13 2 2 24 24 30 30 2 2 11 11 30 30 2 2 2 11 11 11 24 24 24 3 3 13 13 11 16 11 11 15 15 9 9 19 19 9 9 18 18 16 16 16 22 22 22 18 18 18 24 24 24 21 21 25 25 28 28 21 21 21 25 25 25 27 27 27 8 8 30 30 31 31 8 8 8 30 30 30 34 34 34 28 31 41 28 31 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 39 39 40 40 29 29 29 29 29 29 29 29 29 15 15 15 40 40 40 12 12 12 12 12 12 17 17 17 17 17 17 41 41 41 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 35 35 35 35 15 15 20 20 20 20 23 23 23 23 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 39 39 39 41 41 41 38 38 4 4 30 31 34 30 31 34 30 31 34 14 14 14 1 1 1 3 37 3 37 3 37 18 19 18 19 18 19 38 38 38 15 16 15 16 15 16 18 25 18 25 18 25 8 31 34 8 31 34 8 31 34 27 36 27 36 4 4 21 22 21 22 24 25 24 25 33 34 33 34 25 27 28 25 27 28 21 27 28 21 27 28 36 37 36 37 36 37 31 39 41 31 39 41 31 39 41 19 33 19 33 19 33 28 39 41 28 39 41 28 39 41 1 1 1 6 6 6 -54.1632 49.7565 47.7141 -48.7608 -115.4276 141.0821 22.9062 13.457 -90.0334 151.7907 110.5616 7.0712 -111.1047 162.7484 48.3131 -54.6063 -174.8489 -55.3495 42.9259 -104.0242 149.3554 8.152 -98.4684 107.4381 0.8176 -170.6816 -59.0958 70.1861 -178.2281 -49.0441 62.5417 139.2898 28.6838 -75.3517 -96.4375 157.2237 114.4306 8.0919 18.2185 -88.1202 98.6114 -155.3216 -121.8743 -15.8073 -22.0586 84.0084 93.6242 -173.5762 -71.1918 -16.91 75.8896 178.2739 -136.6044 -43.8048 58.5796 -73.4985 177.4933 34.6274 -74.3808 -55.5272 54.976 -5.8223 -126.4551 -107.465 131.9021 105.746 -2.7597 -7.5163 -116.022 -173.3553 -67.6677 -60.6192 45.0684 -9.5841 -174.1205 78.4329 119.5678 -44.9686 -152.4151 125.5113 -70.3704 34.854 17.6484 -178.2333 -73.0089 -39.4217 -148.4536 157.2512 48.2193 62.4669 -46.565 -85.8839 29.7906 145.3435 41.4174 157.092 -87.3551 155.0562 -89.2693 26.2837 151.1552 -106.5055 -71.5758 30.7635 33.4636 135.8029 97.3018 -15.4065 -139.614 1.3439 -111.3644 124.4281 -102.4854 144.8063 20.5988 -64.4813 58.5784 -174.6385 54.1641 -74.2116 163.9087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1284.8886949029 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.11D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00088 0.00272 0.00281 0.00348 0.00354 0.00362 0.00387 0.00426 0.00476 0.00545 0.00574 0.00620 0.00682 0.00713 0.00861 0.00957 0.01020 0.01104 0.01228 0.01355 0.01491 0.01625 0.01692 0.01836 0.01883 0.02265 0.02399 0.02625 0.02825 0.03006 0.03047 0.03221 0.03478 0.03589 0.03754 0.03821 0.03908 0.04003 0.04088 0.04203 0.04348 0.04451 0.04511 0.04844 0.04872 0.04969 0.05008 0.05074 0.05317 0.05343 0.05453 0.05583 0.05656 0.05713 0.05782 0.05934 0.05974 0.06076 0.06233 0.06424 0.06425 0.06528 0.06599 0.06724 0.06856 0.06867 0.07007 0.07025 0.07211 0.07282 0.07388 0.07699 0.07753 0.08038 0.08167 0.08296 0.08345 0.08604 0.08700 0.08988 0.09343 0.09667 0.10011 0.10208 0.10642 0.10904 0.11552 0.12870 0.13312 0.14085 0.17733 0.39518 0.41431 0.42858 0.43629 0.45025 0.45691 0.46750 0.47380 0.47998 0.48528 0.49200 0.49270 0.49625 0.50275 0.50531 0.50686 0.50806 0.51297 0.51773 0.52356 0.54913 0.54966 0.55002 0.55024 0.55068 0.55093 0.55726 0.60607 -1.52368226e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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1.72379 1.85398 1.50569 1.84808 1.99682 2.09047 1.94309 1.62419 1.92078 1.85623 2.12229 2.12306 2.04678 1.70009 1.57193 1.83702 1.92631 1.90407 1.73220 1.91282 1.82236 2.93763 1.92189 1.81710 1.83178 1.85676 2.15404 1.86072 1.90954 1.79112 1.80748 2.19883 2.03009 1.62820 1.99647 1.57004 1.84720 1.70609 1.61595 2.64619 1.81570 1.80441 1.75088 1.92153 1.64823 1.83522 1.92022 1.82643 1.83613 2.01110 1.80399 1.83426 1.87955 2.00615 1.91765 2.71552 2.93562 2.67422 2.93598 3.17009 2.98200 3.06858 3.04872 3.16445 3.04180 2.98358 3.02540 3.17626 3.12170 3.02155 3.04901 3.04153 2.98699 3.11920 3.35670 3.05984 3.17645 3.17444 3.06087 3.16967 3.12182 2.93346 3.12637 2.91573 3.17473 3.07973 3.32247 3.09555 3.12515 3.10192 -1.00601 0.82357 0.63180 -1.04518 -1.95138 2.51757 0.54159 0.34192 -1.47232 2.83489 1.84808 0.03384 -1.94214 2.62124 0.56304 -1.28454 -2.91817 -0.68577 1.02557 -1.22446 2.98493 0.89085 -1.18294 2.65768 0.58389 -2.85845 -0.91487 1.21453 -3.12507 -0.73688 1.20670 2.32578 0.40125 -1.58903 -1.85700 2.54726 1.90230 0.02337 0.31735 -1.56157 1.89265 -2.52326 -2.05350 -0.18623 -0.34764 1.51964 1.62010 -3.03719 -1.22384 -0.35913 1.26677 3.08012 -2.40645 -0.78055 1.03280 -2.05792 2.20350 -0.05568 -2.07744 -0.73903 1.23534 -0.00722 -2.18346 -1.81416 2.29279 1.76825 -0.14672 -0.18910 -2.10407 3.08696 -1.31986 -1.20246 0.67390 -0.23626 -3.09112 1.31625 2.12729 -0.72757 -2.60338 2.24867 -1.19287 0.65434 0.30564 -3.13590 -1.28869 -0.21900 -2.18607 -3.02554 1.29057 1.56830 -0.39877 -1.55962 0.46242 2.48882 0.63924 2.66129 -1.59550 2.65531 -1.60583 0.42057 2.58549 -1.76175 -1.21283 0.72311 0.64328 2.57922 1.78191 -0.19533 -2.34066 0.07615 -1.90109 2.23676 -1.80161 2.50434 0.35900 -1.09989 1.03609 -3.05020 0.97698 -1.25280 2.90748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.001521 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.235298e-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 1 1 1 2 3 4 4 4 4 6 6 6 6 8 9 10 10 10 11 12 12 14 14 16 17 17 18 19 20 20 21 23 23 25 26 26 27 28 29 29 29 31 32 32 35 35 38 38 39 40 42 10 12 5 8 15 40 7 9 13 41 29 17 11 24 30 14 13 37 15 16 20 18 19 23 32 21 22 26 24 25 26 27 28 35 38 30 31 34 38 33 34 36 37 39 41 1.8643 0.9772 0.9773 0.965 0.965 0.9648 0.9833 1.8518 1.8597 0.9652 0.9928 1.7636 1.8412 1.8162 1.7202 0.9888 1.84 1.8119 1.7565 0.9845 1.7596 0.9779 0.9793 1.8231 0.984 0.9804 1.8035 1.8261 0.9863 0.9647 1.7615 0.978 0.9804 1.8187 0.9844 0.9858 1.7698 1.7532 0.9812 0.9864 1.7778 1.7525 0.9651 0.985 0.965 0.9857 0.9796 0.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 39 39 40 5 5 5 8 8 15 7 7 7 9 9 13 2 2 2 11 11 24 3 3 13 11 11 15 4 9 9 18 16 16 21 18 18 24 21 21 21 25 25 27 8 8 8 30 30 31 19 19 33 27 27 36 28 28 28 31 31 39 1 1 6 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 39 40 41 40 42 42 8 15 40 15 40 40 9 13 41 13 41 41 11 24 30 24 30 30 13 37 37 15 16 16 14 18 19 19 21 22 22 24 25 25 25 27 28 27 28 28 30 31 34 31 34 34 33 34 34 36 37 37 31 39 41 39 41 41 38 4 38 94.093 94.8562 104.3738 106.6932 125.664 128.523 98.7821 106.2228 86.2931 105.884 114.4077 119.7593 111.3344 93.062 110.0677 106.3516 121.5714 121.6523 117.2843 97.4137 90.0767 105.2532 110.3375 109.0687 99.2503 109.5882 104.4136 168.2953 110.1167 104.1193 104.9513 106.3876 123.4147 106.61 109.4071 102.6262 103.5571 125.9825 116.3167 93.2837 114.3856 89.965 105.8432 97.7536 92.5833 151.6239 104.0294 103.3838 100.3106 110.0879 94.4366 105.1493 110.0134 104.6445 105.2025 115.2268 103.3688 105.0799 107.7004 114.9499 109.8648 155.5722 168.2092 153.2257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 4 6 10 6 14 17 17 20 10 23 26 26 10 29 29 12 4 6 10 6 14 17 17 20 10 23 26 26 10 29 29 8 9 11 13 16 18 19 21 24 25 27 28 30 31 34 37 8 9 11 13 16 18 19 21 24 25 27 28 30 31 34 29 17 14 12 20 23 32 26 23 26 35 38 29 38 32 35 29 17 14 12 20 23 32 26 23 26 35 38 29 38 32 11 3 8 20 9 1 1 2 1 3 6 2 3 4 3 1 11 3 8 20 9 1 1 2 1 3 6 2 3 4 3 -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 -2 168.2138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6443 170.855 175.8187 174.6796 181.2924 174.2726 170.9513 173.34 181.9805 178.8509 173.1197 174.6837 174.2747 171.156 178.7323 192.3278 175.3269 181.9939 181.8875 175.384 181.6105 178.8514 168.0973 179.12 167.049 181.9233 176.4436 190.3792 177.372 179.058 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 40 42 39 42 5 5 5 15 15 15 40 40 40 5 8 40 5 8 15 7 7 9 9 41 41 7 7 13 13 41 41 7 9 13 2 2 24 24 30 30 2 2 11 11 30 30 2 2 2 11 11 11 24 24 24 3 3 13 13 11 16 11 11 15 15 9 9 19 19 9 9 18 18 16 16 16 22 22 22 18 18 18 24 24 24 21 21 25 25 28 28 21 21 21 25 25 25 27 27 27 8 8 30 30 31 31 8 8 8 30 30 30 34 34 34 28 31 41 28 31 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 38 38 38 38 38 39 39 40 40 29 29 29 29 29 29 29 29 29 15 15 15 40 40 40 12 12 12 12 12 12 17 17 17 17 17 17 41 41 41 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 35 35 35 35 15 15 20 20 20 20 23 23 23 23 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 39 39 39 41 41 38 38 4 4 30 31 34 30 31 34 30 31 34 14 14 14 1 1 1 3 37 3 37 3 37 18 19 18 19 18 19 38 38 38 15 16 15 16 15 16 18 25 18 25 18 25 8 31 34 8 31 34 8 31 34 27 36 27 36 4 4 21 22 21 22 24 25 24 25 33 34 33 34 25 27 28 25 27 28 21 27 28 21 27 28 36 37 36 37 36 37 31 39 41 31 39 41 31 39 41 19 33 19 33 19 33 28 39 41 28 39 41 28 39 41 1 1 1 6 6 -57.6113 47.2131 36.2912 -59.7909 -111.8235 144.2311 31.0417 19.5857 -84.3596 162.451 105.9078 1.9624 -111.227 150.2793 32.3349 -73.5241 -167.2809 -39.401 58.6754 -70.1796 171.0506 51.0165 -67.7533 152.2617 33.4919 -163.7756 -52.4163 69.5921 -179.0486 -42.2359 69.1234 133.2601 22.9986 -91.0444 -106.4115 145.935 109.0096 1.3561 18.1827 -89.4708 108.4592 -144.5536 -117.663 -10.6757 -19.9109 87.0763 92.8364 -174.0117 -70.1266 -20.5696 72.5823 176.4674 -137.8857 -44.7338 59.1513 -117.9343 126.2326 -3.2454 -119.0784 -42.4065 70.7081 -0.4038 -125.0892 -103.9357 131.3789 101.3113 -8.4019 -10.8386 -120.5517 176.8745 -75.6194 -68.8908 38.6153 -13.5457 -177.0959 75.419 121.8671 -41.6831 -149.1682 128.8372 -68.3551 37.4921 17.5131 -179.6792 -73.832 -12.5116 -125.2146 -173.3038 73.9933 89.8979 -22.8051 -89.3586 26.5099 142.6022 36.6265 152.4951 -91.4126 152.1414 -91.99 24.1023 148.1415 -100.9427 -69.4725 41.4434 36.8714 147.7872 102.0973 -11.2083 -134.1272 4.3624 -108.9432 128.1378 -103.2207 143.4737 20.5548 -63.0497 59.3411 -174.7774 55.9553 -71.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0446558413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0443,1.7808,2.0552;-1.2253,-3.2979,1.8319;-.5389,.9733,-4.5993;.4601,.2199,3.8161;.1705,.393,4.7171;-1.2494,2.2314,-1.9008;-1.8534,2.9808,-1.8887;-.3573,.1656,3.2784;-1.8257,1.4177,-1.8514;-.7641,-2.5868,1.3764;.1135,-2.4978,1.8261;-.0455,1.7384,-4.2866;-.4845,1.9768,-3.4396;1.5449,-2.1492,2.6835;1.2175,-1.4087,3.2243;2.1648,-1.721,2.0596;-2.6663,.0086,-1.7357;-2.0131,-.7118,-1.5984;-3.1721,.0601,-.8983;3.16,-.6813,.9719;2.6819,-.6814,.1112;4.0667,-.9345,.774;-.8256,-2.0236,-1.3988;-.8782,-2.2943,-.4656;.032,-1.5596,-1.4507;1.5444,-.5553,-1.1942;1.8534,-.1138,-2.0212;.9993,.1156,-.724;-1.611,-.0487,1.9817;-1.4052,-.9904,1.7913;-1.0699,.4436,1.3212;-4.0118,.1389,.6822;-4.3935,-.7418,.7475;-3.1969,.0911,1.2279;2.3101,.6674,-3.4726;2.8422,1.4177,-3.1904;1.4659,1.0659,-3.7877;.0631,1.1856,.2578;.7404,1.6247,.8152;1.5358,1.3651,2.7748;-.3099,1.8201,-.3829;2.5802,1.0486,1.708; 0.000000 6.044210 0.000000 7.183826 7.750751 0.000000 2.836695 4.376324 8.507946 0.000000 3.538715 4.888325 9.361404 0.962103 0.000000 5.167338 6.671270 3.060943 6.296971 7.013751 0.000000 5.673318 7.325245 3.620191 6.746864 7.377652 0.962678 0.000000 3.142038 3.852430 7.921048 0.979930 1.549314 5.646866 6.071438 0.000000 5.510934 6.013654 3.066604 6.227444 6.941254 0.998283 1.563818 5.480781 0.000000 5.236790 0.962131 6.959473 3.915183 4.573159 5.847268 6.545707 3.370290 5.251883 0.000000 4.699625 1.559676 7.332159 3.386139 4.088775 6.173551 6.905390 3.069904 5.711088 0.990204 0.000000 6.677408 8.011985 0.962591 8.259304 9.106271 2.717444 3.250009 7.733041 3.033486 7.161969 7.438851 0.000000 6.051986 7.493971 1.534519 7.524972 8.334878 1.737201 2.299488 6.959035 2.152604 6.640708 6.935995 0.983332 0.000000 4.011132 3.117484 8.193433 2.841175 3.533785 6.929220 7.666270 3.054610 6.682084 2.689207 1.704547 8.137950 7.657411 0.000000 3.496131 3.387498 8.364662 1.891068 2.563387 6.752948 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0.3508732 0.2653229 0.2081616 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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 1.84755978e+00 3.16134845e-01 -9.23040348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000590028 0.002658913 -0.000204104 -0.001274363 -0.002524604 0.001027034 -0.001578798 -0.002114950 -0.002166531 0.002944322 -0.000187165 -0.000852296 -0.000322476 0.000554935 0.003021649 0.001600799 0.000408989 0.000256936 -0.001391506 0.002320229 -0.000057736 -0.002667408 -0.000218823 -0.001848838 -0.000027261 0.000280805 0.000602339 -0.001096156 0.000929562 -0.002521693 0.000617503 -0.000433013 0.000428773 0.001757767 0.001124445 -0.001409574 -0.001131101 0.000768018 0.001991557 0.000334047 -0.002426980 0.000584711 -0.001086779 0.002669367 0.001904668 0.002009378 0.001304444 -0.001491207 -0.001149197 0.000339504 -0.002666512 0.001202022 -0.001919598 0.000087782 -0.001178452 -0.000000049 0.001561756 -0.000964599 0.001565530 0.002977487 -0.000996942 0.000024533 -0.002336341 0.002856598 -0.000704094 -0.000323354 -0.002506753 -0.000783108 -0.002677351 0.000147637 -0.001095799 0.003771862 0.003234630 0.001348986 -0.000216703 0.000063014 -0.002795388 -0.000515323 -0.000169446 -0.000489333 0.000306618 -0.000882511 0.001267004 0.000907324 -0.000946547 0.000893121 0.001897755 0.000258633 -0.001058963 -0.000346097 0.000868378 0.000636475 -0.000703343 -0.001797105 0.002535160 -0.001511548 -0.002511058 -0.002766346 0.000408558 0.003015698 -0.000151387 0.001669559 0.001501728 -0.002194500 -0.001070765 0.002606853 0.002456260 0.000495386 -0.001564336 0.001010603 -0.000979625 -0.000208703 -0.000651684 0.000852661 0.000081233 0.000864614 -0.000006278 -0.001762067 -0.001518293 0.002429667 -0.000793039 0.001186063 -0.001663994 0.002316334 -0.003113486 -0.001614865 0.003771862 0.001598693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74275419680 -1070.74275663380 -0.000002436999 -1070.74275661902 0.000000014785 -1070.74275667209 -0.000000053073 -1070.74275667268 -0.000000000592 -1070.74275667271 -0.000000000025 -1070.74275667 6 1.067090843772e+03 -5.076020842571e+03 1.665981204558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30509.400S Tue Nov 5 09:46:45 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.682448 0.342271 0.304170 -0.760032 0.350750 -0.771042 0.333250 0.396264 0.440340 -0.798907 0.431295 -0.717366 0.415099 -0.726162 0.353280 0.388856 -0.811790 0.401454 0.414538 -0.773428 0.414506 0.349519 -0.758619 0.380821 0.367316 -0.952864 0.516272 0.440805 -0.786289 0.416752 0.378617 -0.744586 0.309390 0.430357 -0.754746 0.309815 0.428399 -0.798632 0.418179 0.364528 0.393015 0.347054 -0.00000 -19.13033 -19.12838 -19.12832 -19.12807 -19.12370 -19.12331 -19.12204 -19.12162 -19.11887 -19.11509 -19.11462 -19.11372 -19.11081 -19.11019 -1.03010 -1.02381 -1.02048 -1.01768 -1.01598 -1.01357 -1.01211 -1.00696 -1.00107 -1.00060 -0.99810 -0.99383 -0.99004 -0.98663 -0.54935 -0.54541 -0.54178 -0.53937 -0.53264 -0.53115 -0.53023 -0.52921 -0.52872 -0.52577 -0.52243 -0.52168 -0.52054 -0.51522 -0.44729 -0.43209 -0.42675 -0.42318 -0.41936 -0.40707 -0.39978 -0.39779 -0.39232 -0.38998 -0.38356 -0.38203 -0.37678 -0.36285 -0.33101 -0.33052 -0.32859 -0.32732 -0.32454 -0.32376 -0.32278 -0.32181 -0.31871 -0.31817 -0.31662 -0.31542 -0.31440 -0.31050 -0.00017 0.02482 0.03264 0.04574 0.05504 0.06122 0.07259 0.07607 0.08445 0.09500 0.10144 0.10801 0.10975 0.11748 0.11807 0.12992 0.13182 0.13295 0.13748 0.14099 0.14779 0.15011 0.15867 0.16300 0.16560 0.17066 0.17331 0.17836 0.17911 0.18521 0.18968 0.19683 0.19721 0.20283 0.20540 0.20843 0.21266 0.21396 0.22143 0.22947 0.23789 0.23957 0.24492 0.24675 0.24749 0.25214 0.25462 0.25758 0.25912 0.26286 0.26760 0.27279 0.27335 0.27887 0.28070 0.28140 0.28569 0.29149 0.29395 0.29775 0.29944 0.30392 0.30530 0.31113 0.31592 0.32564 0.32868 0.33984 0.35336 0.36154 0.37047 0.38189 0.41342 0.42362 0.42527 0.45086 0.45291 0.46083 0.47487 0.48428 0.49482 0.49592 0.50211 0.51396 0.52118 0.53057 0.53915 0.54357 0.54860 0.55478 0.56182 0.56951 0.57804 0.58348 0.58535 0.60167 0.60448 0.61212 0.61752 0.62170 0.62667 0.63862 0.65294 0.66259 0.66823 0.67448 0.69152 0.70306 0.70426 0.72042 0.72237 0.74712 0.93263 0.93839 0.94472 0.95328 0.96432 0.97462 0.98897 0.99738 0.99856 1.00506 1.00807 1.01196 1.01807 1.02242 1.02948 1.03740 1.04424 1.05098 1.05558 1.06099 1.06496 1.06728 1.07941 1.07972 1.08452 1.08708 1.09131 1.10123 1.10300 1.11345 1.11656 1.12746 1.13239 1.13472 1.14805 1.14937 1.15237 1.17307 1.18390 1.20607 1.21601 1.22174 1.23274 1.24250 1.25561 1.25863 1.27589 1.27761 1.28105 1.29444 1.30089 1.30265 1.31528 1.32526 1.32996 1.33731 1.35111 1.35421 1.36101 1.36527 1.37020 1.37328 1.38174 1.39383 1.40589 1.40908 1.41950 1.42485 1.43456 1.44744 1.45190 1.46012 1.46587 1.47707 1.49023 1.50287 1.50654 1.52479 1.52714 1.53797 1.55326 1.56080 1.56242 1.58090 1.59751 1.60710 1.61373 1.61557 1.62032 1.63713 1.64051 1.64968 1.66899 1.67344 1.67472 1.69928 1.70553 1.71690 1.73375 1.74378 1.74920 1.75251 1.76584 1.77185 1.77769 1.79643 1.80793 1.81858 1.83170 1.83397 1.88135 1.94074 2.02329 2.03266 2.03501 2.04882 2.05075 2.05583 2.05870 2.15806 2.21907 2.22963 2.26299 2.26917 2.28972 2.30697 2.31506 2.33135 2.34003 2.34170 2.36555 2.37055 2.38075 2.39443 2.39992 2.42700 2.45210 2.48354 2.48572 2.52078 2.54968 2.55316 2.56699 2.56961 2.58924 2.60051 2.61721 2.65107 2.68926 2.70336 2.70708 2.70954 2.72327 2.73518 2.74098 2.74596 2.75128 2.77592 2.78144 2.79445 2.80404 2.81580 2.83579 2.85033 2.85295 2.85413 2.88207 2.91784 3.06488 3.07368 3.08220 3.08865 3.09316 3.09566 3.10056 3.10220 3.10528 3.10704 3.11175 3.11494 3.12133 3.12873 3.13301 3.13436 3.14327 3.14980 3.15622 3.16259 3.16628 3.17043 3.17529 3.18483 3.19197 3.19735 3.21753 3.22151 3.29177 3.29238 3.30813 3.31109 3.31440 3.32036 3.32378 3.33249 3.33610 3.34331 3.35198 3.36891 3.37271 3.41453 3.67868 3.69667 3.70737 3.71556 3.72210 3.72269 3.73187 3.73563 3.74376 3.74864 3.75448 3.76496 3.78257 3.78659 3.89627 3.90799 3.91210 3.91728 3.92060 3.93311 3.93811 3.94339 3.94950 3.95920 3.96241 3.97181 3.98662 4.03274 4.99254 4.99925 5.00982 5.01724 5.02848 5.03067 5.03999 5.04335 5.05279 5.06806 5.08760 5.13831 5.15991 5.24692 5.37159 5.38556 5.39073 5.40154 5.41615 5.42067 5.44328 5.45099 5.46660 5.48833 5.49338 5.51776 5.52811 5.55274 5.65573 5.65619 5.66317 5.66444 5.66666 5.67657 5.68125 5.68880 5.70652 5.72227 5.76391 5.76455 5.77689 5.80209 49.87477 49.88043 49.89424 49.90951 49.91750 49.91887 49.92052 49.93098 49.93229 49.94724 49.95967 49.96288 49.96693 49.99066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732379 0.350345 0.320783 -0.761639 0.362587 -0.755669 0.330490 0.381725 0.425060 -0.783859 0.410660 -0.758409 0.436957 -0.741426 0.365062 0.390615 -0.783120 0.391161 0.395267 -0.775095 0.402120 0.360192 -0.777290 0.393183 0.374397 -0.909581 0.494852 0.427047 -0.778668 0.410135 0.385519 -0.756140 0.318984 0.428536 -0.750727 0.313798 0.427170 -0.785921 0.398996 0.377827 0.400302 0.376153 -0.00000 1.28094942e+00 8.51166012e-02 -9.92427782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2558 0.2163 -2.5225 4.1244 -81.0341 -85.7432 -109.6343 13.6962 10.8549 -3.8821 11.1031 6.3940 -17.4971 13.6962 10.8549 -3.8821 0.2019 -84.3966 -19.9424 18.1821 67.1587 -44.1350 37.6155 38.9303 43.8956 23.7299 -2848.1162 -1839.8953 -1245.5677 69.9113 -171.4837 188.9569 52.4237 125.7879 -87.0756 -941.5535 -699.6406 -657.0142 -6.6892 145.8764 33.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7427567 6.819E-9 1.664E-5 3.1732358,-5.4688088,2.295573,0.1402346,-10.1476297,-13.472781 C01 [X(H28O14)] 0.0068757 0.5030031 1.5427021 -0.000018124 -0.000028957 -0.000006442 0.000003870 0.000007871 0.000004032 -0.000016055 0.000001192 0.000010739 -0.000022647 0.000040539 0.000007692 -0.000016417 -0.000012075 -0.000000854 -0.000028068 -0.000033026 0.000007161 0.000004416 -0.000000954 -0.000006981 0.000017809 -0.000018187 0.000025795 0.000014888 0.000034513 0.000001923 0.000002003 -0.000003460 0.000009894 0.000007568 -0.000004908 -0.000006775 0.000009836 0.000012899 -0.000004325 0.000000722 0.000006272 -0.000010059 -0.000015565 0.000008286 0.000010586 0.000018018 -0.000007527 -0.000025295 0.000003636 0.000003099 0.000001803 0.000010735 -0.000030543 0.000011127 -0.000004252 0.000005855 -0.000012709 -0.000006726 0.000011331 -0.000002935 -0.000004284 -0.000004092 0.000016496 0.000003199 0.000008355 -0.000010753 -0.000004970 0.000006189 -0.000008244 -0.000002291 -0.000012927 0.000028047 0.000000739 0.000004631 -0.000027525 0.000010578 0.000035192 -0.000008832 -0.000018309 0.000013299 0.000031498 -0.000002428 0.000012650 -0.000009847 0.000023559 -0.000046150 -0.000024499 -0.000003140 0.000007963 -0.000025793 0.000002786 -0.000028275 -0.000008735 -0.000011227 -0.000000288 0.000009794 0.000010251 -0.000011400 -0.000024533 0.000003114 -0.000003513 0.000003777 -0.000012153 -0.000004915 0.000011633 0.000008281 -0.000001103 0.000009105 -0.000006083 0.000009751 0.000001338 0.000008177 0.000002923 0.000002806 0.000003197 0.000033255 -0.000024101 -0.000003193 -0.000025293 -0.000002132 0.000048355 -0.000023427 -0.000014945 0.000000702 -0.000009009 0.000038493 -0.000020507 0.000043965 0.000022576 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0609,1.6839,2.026;-1.0644,-3.4893,1.9568;-.2317,2.1184,-4.8634;.345,.34,3.8207;.0783,.5252,4.7292;-1.378,2.2005,-1.8982;-2.0356,2.9046,-1.8378;-.482,.233,3.2997;-1.888,1.3492,-1.8704;-.7131,-2.6922,1.5417;.1614,-2.5181,1.9689;.2879,2.3271,-4.0775;-.3486,2.2854,-3.3276;1.6149,-1.9443,2.7711;1.2395,-1.1761,3.2458;2.2208,-1.5501,2.1103;-2.6828,-.1703,-1.7333;-2.0288,-.8773,-1.5314;-3.2227,-.0852,-.9194;3.215,-.6407,.8823;2.7251,-.7004,.0284;4.1367,-.8476,.6866;-.8259,-2.1853,-1.2237;-.8346,-2.4179,-.2737;.0298,-1.7209,-1.3388;1.5042,-.6606,-1.2408;1.7809,-.2687,-2.1003;.9732,.0347,-.7865;-1.6642,-.1139,1.9652;-1.4473,-1.0626,1.8395;-1.1099,.3492,1.2934;-4.0822,.1593,.6732;-4.6315,-.6082,.8747;-3.2692,.0439,1.217;2.2171,.4174,-3.6723;3.0577,.8868,-3.606;1.5423,1.1173,-3.8347;.0259,1.125,.2074;.701,1.5763,.7553;1.5194,1.2955,2.7407;-.3719,1.7607,-.4202;2.5682,.9289,1.6684; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF358 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0609,1.6839,2.026;-1.0644,-3.4893,1.9568;-.2317,2.1184,-4.8634;.345,.34,3.8207;.0783,.5252,4.7292;-1.378,2.2005,-1.8982;-2.0356,2.9046,-1.8378;-.482,.233,3.2997;-1.888,1.3492,-1.8704;-.7131,-2.6922,1.5417;.1614,-2.5181,1.9689;.2879,2.3271,-4.0775;-.3486,2.2854,-3.3276;1.6149,-1.9443,2.7711;1.2395,-1.1761,3.2458;2.2208,-1.5501,2.1103;-2.6828,-.1703,-1.7333;-2.0288,-.8773,-1.5314;-3.2227,-.0852,-.9194;3.215,-.6407,.8823;2.7251,-.7004,.0284;4.1367,-.8476,.6866;-.8259,-2.1853,-1.2237;-.8346,-2.4179,-.2737;.0298,-1.7209,-1.3388;1.5042,-.6606,-1.2408;1.7809,-.2687,-2.1003;.9732,.0347,-.7865;-1.6642,-.1139,1.9652;-1.4473,-1.0626,1.8395;-1.1099,.3492,1.2934;-4.0822,.1593,.6732;-4.6315,-.6082,.8747;-3.2692,.0439,1.217;2.2171,.4174,-3.6723;3.0577,.8868,-3.606;1.5423,1.1173,-3.8347;.0259,1.125,.2074;.701,1.5763,.7553;1.5194,1.2955,2.7407;-.3719,1.7607,-.4202;2.5682,.9289,1.6684; Optimization 14H2O CONF358 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF358/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 4 4 4 4 6 6 6 6 8 9 10 10 10 11 12 12 14 14 16 17 17 18 19 20 20 21 23 23 25 26 26 27 28 29 29 29 31 32 32 35 35 38 38 39 40 42 10 12 5 8 15 40 7 9 13 41 29 17 11 24 30 14 13 37 15 16 20 18 19 23 32 21 22 26 24 25 26 27 28 35 38 30 31 34 38 33 34 36 37 39 41 1.8643 0.9772 0.9773 0.965 0.965 0.9648 0.9833 1.8518 1.8597 0.9652 0.9928 1.7636 1.8412 1.8162 1.7202 0.9888 1.84 1.8119 1.7565 0.9845 1.7596 0.9779 0.9793 1.8231 0.984 0.9804 1.8035 1.8261 0.9863 0.9647 1.7615 0.978 0.9804 1.8187 0.9844 0.9858 1.7698 1.7532 0.9812 0.9864 1.7778 1.7525 0.9651 0.985 0.965 0.9857 0.9796 0.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 39 39 40 5 5 5 8 8 15 7 7 7 9 9 13 2 2 2 11 11 24 3 3 13 11 11 15 4 9 9 18 16 16 21 18 18 24 21 21 21 25 25 27 8 8 8 30 30 31 19 19 33 27 27 36 28 28 28 31 31 39 1 1 6 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 39 40 41 40 42 42 8 15 40 15 40 40 9 13 41 13 41 41 11 24 30 24 30 30 13 37 37 15 16 16 14 18 19 19 21 22 22 24 25 25 25 27 28 27 28 28 30 31 34 31 34 34 33 34 34 36 37 37 31 39 41 39 41 41 38 4 38 94.093 94.8562 104.3738 106.6932 125.664 128.523 98.7821 106.2228 86.2931 105.884 114.4077 119.7593 111.3344 93.062 110.0677 106.3516 121.5714 121.6523 117.2843 97.4137 90.0767 105.2532 110.3375 109.0687 99.2503 109.5882 104.4136 168.2953 110.1167 104.1193 104.9513 106.3876 123.4147 106.61 109.4071 102.6262 103.5571 125.9825 116.3167 93.2837 114.3856 89.965 105.8432 97.7536 92.5833 151.6239 104.0294 103.3838 100.3106 110.0879 94.4366 105.1493 110.0134 104.6445 105.2025 115.2268 103.3688 105.0799 107.7004 114.9499 109.8648 155.5722 168.2092 153.2257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 6 10 6 14 17 17 20 10 23 26 26 10 29 29 12 4 6 10 6 14 17 17 20 10 23 26 26 10 29 29 12 8 9 11 13 16 18 19 21 24 25 27 28 30 31 34 37 8 9 11 13 16 18 19 21 24 25 27 28 30 31 34 37 29 17 14 12 20 23 32 26 23 26 35 38 29 38 32 35 29 17 14 12 20 23 32 26 23 26 35 38 29 38 32 35 11 3 8 20 9 1 1 2 1 3 6 2 3 4 3 1 11 3 8 20 9 1 1 2 1 3 6 2 3 4 3 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 -2 168.2138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6443 170.855 175.8187 174.6796 181.2924 174.2726 170.9513 173.34 181.9805 178.8509 173.1197 174.6837 174.2747 171.156 178.7323 192.3278 175.3269 181.9939 181.8875 175.384 181.6105 178.8514 168.0973 179.12 167.049 181.9233 176.4436 190.3792 177.372 179.058 177.7345 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 40 42 39 42 5 5 5 15 15 15 40 40 40 5 8 40 5 8 15 7 7 9 9 41 41 7 7 13 13 41 41 7 9 13 2 2 24 24 30 30 2 2 11 11 30 30 2 2 2 11 11 11 24 24 24 3 3 13 13 11 16 11 11 15 15 9 9 19 19 9 9 18 18 16 16 16 22 22 22 18 18 18 24 24 24 21 21 25 25 28 28 21 21 21 25 25 25 27 27 27 8 8 30 30 31 31 8 8 8 30 30 30 34 34 34 28 31 41 28 31 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 39 39 40 40 29 29 29 29 29 29 29 29 29 15 15 15 40 40 40 12 12 12 12 12 12 17 17 17 17 17 17 41 41 41 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 35 35 35 35 15 15 20 20 20 20 23 23 23 23 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 39 39 39 41 41 41 38 38 4 4 30 31 34 30 31 34 30 31 34 14 14 14 1 1 1 3 37 3 37 3 37 18 19 18 19 18 19 38 38 38 15 16 15 16 15 16 18 25 18 25 18 25 8 31 34 8 31 34 8 31 34 27 36 27 36 4 4 21 22 21 22 24 25 24 25 33 34 33 34 25 27 28 25 27 28 21 27 28 21 27 28 36 37 36 37 36 37 31 39 41 31 39 41 31 39 41 19 33 19 33 19 33 28 39 41 28 39 41 28 39 41 1 1 1 6 6 6 -57.6113 47.2131 36.2912 -59.7909 -111.8235 144.2311 31.0417 19.5857 -84.3596 162.451 105.9078 1.9624 -111.227 150.2793 32.3349 -73.5241 -167.2809 -39.401 58.6754 -70.1796 171.0506 51.0165 -67.7533 152.2617 33.4919 -163.7756 -52.4163 69.5921 -179.0486 -42.2359 69.1234 133.2601 22.9986 -91.0444 -106.4115 145.935 109.0096 1.3561 18.1827 -89.4708 108.4592 -144.5536 -117.663 -10.6757 -19.9109 87.0763 92.8364 -174.0117 -70.1266 -20.5696 72.5823 176.4674 -137.8857 -44.7338 59.1513 -117.9343 126.2326 -3.2454 -119.0784 -42.4065 70.7081 -0.4038 -125.0892 -103.9357 131.3789 101.3113 -8.4019 -10.8386 -120.5517 176.8745 -75.6194 -68.8908 38.6153 -13.5457 -177.0959 75.419 121.8671 -41.6831 -149.1682 128.8372 -68.3551 37.4921 17.5131 -179.6792 -73.832 -12.5116 -125.2146 -173.3038 73.9933 89.8979 -22.8051 -89.3586 26.5099 142.6022 36.6265 152.4951 -91.4126 152.1414 -91.99 24.1023 148.1415 -100.9427 -69.4725 41.4434 36.8714 147.7872 102.0973 -11.2083 -134.1272 4.3624 -108.9432 128.1378 -103.2207 143.4737 20.5548 -63.0497 59.3411 -174.7774 55.9553 -71.7929 166.5629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00020 0.00044 0.00057 0.00067 0.00080 0.00097 0.00107 0.00110 0.00127 0.00131 0.00143 0.00184 0.00189 0.00204 0.00244 0.00268 0.00301 0.00330 0.00340 0.00356 0.00396 0.00424 0.00443 0.00485 0.00495 0.00513 0.00547 0.00564 0.00591 0.00615 0.00649 0.00658 0.00683 0.00722 0.00777 0.00794 0.00856 0.00864 0.00905 0.00932 0.00963 0.00988 0.01029 0.01041 0.01074 0.01113 0.01136 0.01166 0.01186 0.01196 0.01252 0.01259 0.01302 0.01315 0.01358 0.01400 0.01414 0.01447 0.01484 0.01491 0.01558 0.01589 0.01620 0.01655 0.01683 0.01717 0.01746 0.01801 0.01808 0.01847 0.01930 0.01971 0.02050 0.02071 0.02206 0.03054 0.03365 0.03650 0.03851 0.03980 0.04354 0.04710 0.05112 0.05444 0.05609 0.05743 0.06131 0.06439 0.06635 0.08691 0.10049 0.33155 0.36045 0.36904 0.37594 0.39025 0.40447 0.41789 0.42320 0.42917 0.43439 0.43998 0.44366 0.44814 0.45226 0.45727 0.46077 0.46110 0.46197 0.46318 0.47473 0.47644 0.52631 0.52680 0.52727 0.52728 0.52814 0.52816 0.52843 Angle between quadratic step and forces= 80.40 degrees. 1 2 3 0.00141458 0.00000438 0.00000000 0.00001374 0.00000273 0.00000273 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 3.52300 1.84655 1.84692 1.82352 1.82365 1.82317 1.85823 3.49946 3.51425 1.82405 1.87617 3.33264 3.47939 3.43220 3.25076 1.86851 3.47714 3.42407 3.31934 1.86039 3.32508 1.84793 1.85070 3.44508 1.85949 1.85276 3.40813 3.45089 1.86384 1.82310 3.32875 1.84821 1.85264 3.43692 1.86019 1.86282 3.34443 3.31316 1.85429 1.86396 3.35965 3.31181 1.82372 1.86129 1.82363 1.86273 1.85123 1.84795 1.64223 1.65555 1.82167 1.86215 2.19325 2.24315 1.72407 1.85394 1.50610 1.84802 1.99679 2.09019 1.94315 1.62424 1.92104 1.85619 2.12182 2.12323 2.04700 1.70019 1.57213 1.83701 1.92575 1.90361 1.73225 1.91267 1.82236 2.93731 1.92190 1.81723 1.83175 1.85681 2.15399 1.86070 1.90951 1.79117 1.80741 2.19881 2.03011 1.62811 1.99641 1.57019 1.84731 1.70612 1.61588 2.64634 1.81565 1.80439 1.75075 1.92140 1.64823 1.83520 1.92010 1.82639 1.83613 2.01109 1.80413 1.83399 1.87973 2.00625 1.91750 2.71525 2.93580 2.67429 2.93589 3.17029 2.98198 3.06862 3.04873 3.16415 3.04163 2.98366 3.02535 3.17616 3.12154 3.02151 3.04881 3.04167 2.98724 3.11947 3.35675 3.06003 3.17639 3.17454 3.06103 3.16970 3.12155 2.93385 3.12623 2.91555 3.17516 3.07952 3.32274 3.09572 3.12515 3.10205 -1.00551 0.82402 0.63340 -1.04355 -1.95169 2.51731 0.54178 0.34184 -1.47235 2.83530 1.84844 0.03425 -1.94128 2.62287 0.56435 -1.28324 -2.91960 -0.68768 1.02408 -1.22486 2.98540 0.89041 -1.18252 2.65747 0.58454 -2.85842 -0.91484 1.21461 -3.12499 -0.73716 1.20643 2.32583 0.40140 -1.58902 -1.85723 2.54705 1.90258 0.02367 0.31735 -1.56156 1.89297 -2.52294 -2.05361 -0.18633 -0.34751 1.51977 1.62030 -3.03708 -1.22394 -0.35901 1.26680 3.07994 -2.40656 -0.78075 1.03239 -2.05834 2.20318 -0.05664 -2.07831 -0.74013 1.23409 -0.00705 -2.18322 -1.81402 2.29300 1.76822 -0.14664 -0.18917 -2.10402 3.08704 -1.31981 -1.20237 0.67396 -0.23642 -3.09091 1.31631 2.12698 -0.72751 -2.60348 2.24863 -1.19302 0.65436 0.30566 -3.13599 -1.28861 -0.21837 -2.18541 -3.02472 1.29143 1.56901 -0.39802 -1.55960 0.46269 2.48888 0.63925 2.66154 -1.59545 2.65537 -1.60553 0.42066 2.58556 -1.76178 -1.21252 0.72332 0.64353 2.57937 1.78193 -0.19562 -2.34096 0.07614 -1.90142 2.23643 -1.80154 2.50409 0.35875 -1.10042 1.03570 -3.05044 0.97660 -1.25302 2.90707 -0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00254 -0.00014 -0.00011 -0.00002 0.00001 -0.00001 -0.00011 0.00112 0.00075 -0.00001 -0.00016 0.00055 0.00160 0.00145 0.00097 0.00002 0.00137 -0.00079 -0.00042 -0.00002 0.00071 -0.00006 -0.00001 -0.00028 -0.00006 0.00003 0.00007 -0.00094 0.00002 -0.00000 0.00001 -0.00012 0.00006 -0.00079 0.00006 -0.00011 -0.00041 0.00019 0.00009 -0.00005 -0.00005 0.00028 -0.00000 0.00002 -0.00000 -0.00004 0.00008 -0.00015 0.00095 0.00043 0.00020 -0.00012 -0.00250 0.00498 -0.00130 0.00200 -0.00418 0.00001 -0.00126 0.00112 -0.00062 -0.00002 0.00081 -0.00002 0.00200 -0.00212 0.00026 0.00014 -0.00103 -0.00027 -0.00002 -0.00070 0.00051 0.00012 0.00018 0.00123 0.00023 -0.00031 -0.00003 0.00022 0.00104 -0.00011 0.00077 -0.00063 0.00013 0.00050 -0.00079 -0.00021 0.00076 -0.00082 -0.00016 0.00002 -0.00060 -0.00057 -0.00008 0.00091 0.00019 0.00112 0.00062 -0.00003 -0.00014 0.00042 -0.00008 0.00030 -0.00032 0.00103 -0.00026 -0.00071 -0.00000 0.00235 -0.00063 -0.00146 0.00110 -0.00030 0.00006 0.00059 -0.00029 -0.00019 -0.00034 -0.00009 -0.00013 0.00063 0.00036 0.00037 0.00035 0.00000 -0.00051 -0.00007 0.00047 0.00011 0.00003 -0.00060 0.00039 0.00004 0.00070 0.00043 -0.00031 0.00053 -0.00053 -0.00010 0.00027 -0.00077 0.00001 -0.00001 -0.00041 -0.00006 -0.02032 -0.02104 0.00487 0.00502 0.00736 0.00110 0.00125 0.00359 -0.00325 -0.00311 -0.00076 -0.01316 -0.01045 -0.01190 0.01535 0.02254 0.01995 -0.00091 -0.00016 -0.00255 -0.00180 -0.00240 -0.00165 -0.00085 -0.00087 0.00122 0.00120 0.00042 0.00039 0.00209 0.00179 0.00229 0.00137 0.00093 -0.00203 -0.00247 -0.00096 -0.00140 -0.00115 -0.00160 0.00165 0.00120 0.00137 0.00092 -0.00146 -0.00210 -0.00164 -0.00058 -0.00122 -0.00076 -0.00078 -0.00142 -0.00096 0.00386 0.00389 0.00311 0.00314 0.01042 0.01078 0.00219 0.00139 0.00154 0.00073 -0.00131 -0.00141 -0.00100 -0.00109 -0.00023 0.00010 -0.00018 0.00014 -0.00079 -0.00223 -0.00185 0.00045 -0.00100 -0.00061 0.00041 0.00153 0.00110 -0.00037 0.00075 0.00031 -0.00076 -0.00078 -0.00213 -0.00216 -0.00155 -0.00157 -0.00143 -0.00180 -0.00163 -0.00091 -0.00129 -0.00112 -0.00037 -0.00074 -0.00057 -0.00210 -0.00077 -0.00030 0.00102 -0.00020 0.00113 0.00169 0.00218 0.00276 0.00181 0.00230 0.00288 0.00090 0.00139 0.00197 0.00098 0.00103 -0.00003 -0.00184 -0.00256 -0.00171 -0.00254 -0.00014 -0.00011 -0.00002 0.00001 -0.00001 -0.00011 0.00112 0.00075 -0.00001 -0.00016 0.00055 0.00160 0.00145 0.00097 0.00002 0.00137 -0.00079 -0.00042 -0.00002 0.00071 -0.00006 -0.00001 -0.00027 -0.00006 0.00003 0.00007 -0.00094 0.00002 -0.00000 0.00001 -0.00012 0.00006 -0.00079 0.00006 -0.00011 -0.00041 0.00019 0.00009 -0.00005 -0.00005 0.00028 -0.00000 0.00002 -0.00000 -0.00004 0.00008 -0.00015 0.00094 0.00043 0.00020 -0.00014 -0.00249 0.00498 -0.00130 0.00199 -0.00419 0.00001 -0.00126 0.00112 -0.00062 -0.00002 0.00082 -0.00003 0.00200 -0.00212 0.00026 0.00014 -0.00103 -0.00027 -0.00002 -0.00070 0.00050 0.00012 0.00018 0.00122 0.00023 -0.00031 -0.00003 0.00023 0.00104 -0.00011 0.00077 -0.00063 0.00013 0.00050 -0.00079 -0.00021 0.00076 -0.00082 -0.00016 0.00002 -0.00060 -0.00057 -0.00008 0.00091 0.00019 0.00112 0.00062 -0.00003 -0.00013 0.00042 -0.00008 0.00030 -0.00032 0.00103 -0.00026 -0.00071 -0.00000 0.00235 -0.00065 -0.00146 0.00110 -0.00030 0.00006 0.00059 -0.00029 -0.00019 -0.00035 -0.00009 -0.00012 0.00063 0.00036 0.00037 0.00035 0.00000 -0.00050 -0.00007 0.00047 0.00011 0.00003 -0.00060 0.00039 0.00004 0.00070 0.00043 -0.00031 0.00053 -0.00053 -0.00010 0.00027 -0.00076 0.00000 -0.00001 -0.00040 -0.00006 -0.02033 -0.02104 0.00487 0.00502 0.00736 0.00110 0.00125 0.00359 -0.00326 -0.00311 -0.00077 -0.01317 -0.01045 -0.01190 0.01533 0.02255 0.01995 -0.00091 -0.00016 -0.00255 -0.00180 -0.00240 -0.00165 -0.00085 -0.00087 0.00122 0.00120 0.00042 0.00039 0.00209 0.00179 0.00229 0.00137 0.00093 -0.00203 -0.00247 -0.00096 -0.00140 -0.00115 -0.00160 0.00165 0.00120 0.00137 0.00092 -0.00146 -0.00210 -0.00164 -0.00058 -0.00122 -0.00076 -0.00077 -0.00142 -0.00096 0.00386 0.00389 0.00311 0.00314 0.01042 0.01078 0.00219 0.00138 0.00154 0.00074 -0.00131 -0.00141 -0.00100 -0.00109 -0.00023 0.00010 -0.00018 0.00014 -0.00078 -0.00223 -0.00185 0.00045 -0.00100 -0.00061 0.00041 0.00154 0.00110 -0.00037 0.00075 0.00031 -0.00076 -0.00078 -0.00213 -0.00216 -0.00155 -0.00157 -0.00143 -0.00180 -0.00163 -0.00091 -0.00129 -0.00112 -0.00037 -0.00074 -0.00057 -0.00210 -0.00077 -0.00030 0.00102 -0.00020 0.00113 0.00169 0.00218 0.00276 0.00181 0.00230 0.00288 0.00090 0.00139 0.00197 0.00099 0.00103 -0.00003 -0.00184 -0.00255 -0.00171 3.52046 1.84641 1.84681 1.82350 1.82366 1.82317 1.85812 3.50058 3.51500 1.82404 1.87600 3.33319 3.48099 3.43366 3.25173 1.86853 3.47851 3.42328 3.31892 1.86037 3.32579 1.84787 1.85069 3.44480 1.85943 1.85279 3.40820 3.44995 1.86386 1.82310 3.32876 1.84809 1.85270 3.43613 1.86024 1.86271 3.34402 3.31335 1.85439 1.86392 3.35959 3.31209 1.82372 1.86131 1.82362 1.86270 1.85131 1.84779 1.64317 1.65598 1.82187 1.86201 2.19076 2.24813 1.72277 1.85592 1.50191 1.84804 1.99553 2.09131 1.94253 1.62422 1.92186 1.85616 2.12382 2.12111 2.04726 1.70033 1.57110 1.83674 1.92574 1.90291 1.73275 1.91279 1.82254 2.93853 1.92213 1.81692 1.83172 1.85704 2.15503 1.86059 1.91028 1.79054 1.80754 2.19931 2.02932 1.62790 1.99716 1.56937 1.84715 1.70614 1.61528 2.64577 1.81557 1.80530 1.75094 1.92252 1.64885 1.83517 1.91996 1.82681 1.83605 2.01138 1.80380 1.83502 1.87947 2.00554 1.91750 2.71759 2.93516 2.67284 2.93698 3.16999 2.98204 3.06920 3.04844 3.16396 3.04129 2.98358 3.02523 3.17679 3.12189 3.02188 3.04915 3.04167 2.98673 3.11939 3.35723 3.06014 3.17642 3.17393 3.06142 3.16974 3.12225 2.93428 3.12592 2.91609 3.17463 3.07942 3.32302 3.09496 3.12516 3.10204 -1.00591 0.82396 0.61307 -1.06459 -1.94682 2.52232 0.54914 0.34293 -1.47111 2.83889 1.84518 0.03114 -1.94204 2.60970 0.55390 -1.29514 -2.90427 -0.66513 1.04402 -1.22577 2.98524 0.88786 -1.18432 2.65507 0.58289 -2.85927 -0.91571 1.21583 -3.12379 -0.73674 1.20682 2.32792 0.40319 -1.58673 -1.85586 2.54797 1.90055 0.02120 0.31639 -1.56296 1.89182 -2.52454 -2.05196 -0.18513 -0.34614 1.52069 1.61884 -3.03918 -1.22559 -0.35958 1.26558 3.07917 -2.40733 -0.78217 1.03143 -2.05449 2.20706 -0.05353 -2.07517 -0.72971 1.24487 -0.00486 -2.18183 -1.81248 2.29373 1.76690 -0.14805 -0.19017 -2.10512 3.08682 -1.31971 -1.20256 0.67410 -0.23720 -3.09314 1.31446 2.12744 -0.72850 -2.60409 2.24904 -1.19149 0.65546 0.30529 -3.13524 -1.28830 -0.21912 -2.18619 -3.02685 1.28927 1.56747 -0.39959 -1.56103 0.46088 2.48725 0.63834 2.66025 -1.59657 2.65500 -1.60627 0.42009 2.58346 -1.76255 -1.21283 0.72435 0.64333 2.58050 1.78362 -0.19344 -2.33820 0.07795 -1.89912 2.23931 -1.80064 2.50547 0.36072 -1.09944 1.03673 -3.05047 0.97476 -1.25558 2.90536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.006312 0.001414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.415111e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1272.2349732802 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435581172 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.044338 0.000000 7.273898 8.868798 0.000000 2.823268 4.486024 8.883099 0.000000 3.546850 5.010817 9.728958 0.964781 0.000000 5.243310 6.879922 3.180181 6.255862 6.989221 0.000000 5.762007 7.498252 3.609188 6.653062 7.297632 0.965246 0.000000 3.192764 3.999742 8.381789 0.983332 1.562935 5.629558 5.995431 0.000000 5.557729 6.223893 3.506203 6.196267 6.935409 0.992824 1.562679 5.472918 0.000000 5.203797 0.964964 8.024892 3.937997 4.597618 6.017720 6.670312 3.420598 5.418038 0.000000 4.611695 1.563990 8.266335 3.410538 4.109495 6.292001 6.980184 3.123061 5.822050 0.988775 0.000000 6.388259 8.489495 0.965036 8.144484 8.991532 2.746025 3.278428 7.707187 3.249963 7.600637 7.749194 0.000000 5.901578 7.860300 1.549315 7.440666 8.257838 1.763559 2.334241 6.939106 2.317290 6.972709 7.168413 0.984477 0.000000 3.730599 3.198249 8.843156 2.816378 3.506196 6.923776 7.620966 3.068665 6.682875 2.736880 1.756519 8.179738 7.677185 0.000000 3.215918 3.510071 8.875749 1.851834 2.538384 6.686866 7.295353 2.225371 6.506533 3.002585 2.143324 8.173669 7.596986 0.977882 0.000000 3.239059 3.817914 8.252651 3.164889 3.969368 6.564054 7.317715 3.449547 6.413641 3.199305 2.279896 7.553642 7.133288 0.979347 1.546657 0.000000 6.330325 5.220341 4.587330 6.346275 7.061949 2.711158 3.143941 5.507926 1.720229 4.578740 5.225699 4.533977 3.744402 6.473529 6.417813 6.381419 0.000000 5.995033 4.463230 4.827640 5.980132 6.752910 3.167151 3.794206 5.192765 2.256502 3.803769 4.443135 4.702922 4.006473 5.738162 5.795992 5.636845 0.984000 0.000000 6.302517 4.951619 5.418281 5.947955 6.570816 3.096069 3.345374 5.041167 2.177913 4.376174 5.070835 5.302574 4.436207 6.362233 6.200884 6.399758 0.980440 1.557987 0.000000 2.836097 5.251905 7.246100 4.222828 5.098665 6.074462 6.894662 4.502760 6.130090 4.480360 3.745609 6.478795 6.243733 2.797721 3.126546 1.823056 6.468886 5.777499 6.708112 0.000000 3.180633 5.085017 6.373231 4.596605 5.532201 5.381662 6.256388 4.675298 5.393258 4.251926 3.693525 5.653607 5.442869 3.209747 3.575656 2.304544 5.712245 5.006386 6.054195 0.986300 0.000000 3.537181 5.970233 7.660470 5.060631 5.890519 6.810585 7.651705 5.415619 6.903747 5.258772 4.498637 6.898393 6.785791 3.450749 3.879615 2.488247 7.267737 6.552395 7.571098 0.964743 1.564454 0.000000 5.819336 3.445678 5.667713 5.761424 6.603100 4.471603 5.267544 5.140741 3.746863 2.813674 3.358265 5.454024 4.964014 4.687619 5.026036 4.560843 2.787106 1.803503 3.201188 4.811446 4.047512 5.483247 0.000000 5.522405 2.485168 6.481261 5.075609 5.875733 4.925816 5.675992 4.463261 4.224905 1.840023 2.455887 6.184091 5.628758 3.936394 4.269813 3.971395 3.255427 2.319778 3.400186 4.570997 3.963898 5.301101 0.978033 0.000000 5.199990 3.896827 5.218446 5.564800 6.470517 4.203882 5.090173 5.059167 3.658736 3.129257 3.404902 4.894225 4.488782 4.410608 4.772731 4.089724 3.149319 2.233100 3.664736 4.030595 3.189876 4.661692 0.980374 1.538574 0.000000 4.059344 4.982353 4.884666 5.288019 6.251360 4.114028 5.059321 5.035806 3.992865 4.097060 3.944006 4.295622 4.057884 4.213688 4.523869 3.540413 4.244267 3.551562 4.772642 2.726661 1.761501 3.267971 2.784690 3.081096 1.818739 0.000000 4.573626 5.910006 4.169369 6.122980 7.083187 4.014556 4.970315 5.876475 4.016413 5.035620 4.923497 3.588342 3.544615 5.154222 5.449594 4.423255 4.479803 3.899707 5.144351 3.330365 2.368399 3.694844 3.352186 3.846554 2.398988 0.984368 0.000000 3.437031 4.908825 4.734427 4.659857 5.609319 3.384478 4.288828 4.342154 3.330082 3.962355 3.842935 4.068762 3.642754 4.121268 4.218655 3.529863 3.782164 3.224709 4.199756 2.875195 2.067253 3.599470 2.890760 3.089717 2.068174 0.985760 1.571790 0.000000 4.136630 3.428286 7.325648 2.772352 3.329318 4.512637 4.869484 1.816244 4.111253 2.780506 3.018766 6.803128 5.958246 3.840805 3.346633 4.144484 3.836614 3.597469 3.278812 5.025551 4.833305 5.985262 3.893855 3.318006 4.045754 4.540421 5.331112 3.814412 0.000000 4.459255 2.459539 7.518320 3.017446 3.633034 4.962110 5.441207 2.177722 4.446794 1.811940 2.173281 7.036384 6.254151 3.319936 3.034755 3.710219 3.884252 3.425679 3.423257 4.778150 4.562882 5.705802 3.321043 2.584132 3.565991 4.284916 5.154916 3.736123 0.981249 0.000000 3.517440 3.895646 6.465895 2.916238 3.639737 3.699368 4.146235 2.105505 3.408072 3.077133 3.208402 5.891693 5.067729 3.855911 3.414486 3.920271 3.450289 3.213691 3.090117 4.455747 4.172444 5.415517 3.583247 3.191877 3.537294 3.778242 4.500656 2.960468 0.986367 1.550816 0.000000 6.472446 4.905832 7.022728 5.435111 5.821954 4.253383 4.246211 4.457088 3.563709 4.498420 5.182264 6.809262 5.870816 6.425200 6.059973 6.686977 2.803256 3.186081 1.826131 7.343914 6.891632 8.280401 4.438318 4.252705 4.948927 5.961838 6.500124 5.263438 2.755172 3.129897 3.042243 0.000000 7.167080 4.711197 7.727766 5.860374 6.190627 5.114958 5.141586 4.879171 4.346635 4.487849 5.274143 7.572322 6.661465 6.663186 6.357174 7.026193 3.284926 3.554623 2.340238 7.846520 7.405658 8.773456 4.623018 4.360019 5.278702 6.490309 7.077008 5.880936 3.199758 3.358029 3.673293 0.965072 0.000000 5.635043 4.229904 7.106483 4.464242 4.875700 4.234628 4.363164 3.484472 3.625408 3.758320 4.347229 6.774784 5.848745 5.497463 5.092475 5.786103 3.015694 3.152958 2.140833 6.528810 6.156183 7.478218 4.110497 3.769637 4.531036 5.415023 6.050297 4.691745 1.777848 2.220632 2.182063 0.984955 1.548652 0.000000 5.839505 7.597209 3.210773 7.723734 8.670155 4.387740 5.257091 7.478546 4.579048 6.741027 6.683263 2.744631 3.192374 6.888967 7.166305 6.108197 5.302275 4.928237 6.117449 4.781219 3.899049 4.927970 4.693595 5.376052 3.847355 2.753678 1.769794 3.165688 6.864991 6.782166 5.977638 7.657139 8.284329 7.358337 0.000000 5.774852 8.190641 3.730674 7.925484 8.859057 4.931309 5.756652 7.787545 5.261773 7.316188 7.145688 3.157245 3.692715 7.124901 7.383029 6.270203 6.130014 5.769581 6.899711 4.743743 3.979757 4.753809 5.495039 6.097090 4.594401 3.225218 2.287456 3.608387 7.371244 7.331278 6.454606 8.355762 9.024094 8.000094 0.965022 0.000000 5.910855 7.845813 2.282023 7.787333 8.708262 3.667656 4.470237 7.468569 3.959728 6.964487 6.985993 1.759555 2.279711 7.281133 7.448848 6.551232 4.891293 4.694251 5.714044 5.304582 4.430147 5.570779 4.830398 5.552222 4.070943 3.144948 2.232913 3.284371 6.740597 6.773862 5.824205 7.271433 7.954283 7.058507 0.985715 1.549771 0.000000 2.785838 5.053782 5.173653 3.711317 4.561680 2.749777 3.405841 3.258220 2.833872 4.110590 4.048832 4.458005 3.739382 4.303192 4.000002 3.949017 3.575071 3.354741 3.645255 3.707167 3.263354 4.584674 3.705595 3.677448 3.238790 2.733246 3.216822 1.753246 2.735134 3.101493 1.752534 4.245752 5.014030 3.611902 4.511581 4.877534 4.317174 0.000000 1.864289 5.497353 5.721362 3.324427 4.157445 3.428248 3.997201 3.110978 3.694482 4.564883 4.304433 4.908146 4.274855 4.158490 3.750834 3.731020 4.549061 4.324472 4.578324 3.354269 3.131870 4.205246 4.516370 4.401194 3.963266 3.103711 3.567206 2.197224 3.148772 3.571323 2.252780 4.989417 5.763853 4.280666 4.821369 5.005022 4.688978 0.979628 0.000000 0.977153 5.494062 7.846435 1.859663 2.573726 5.543751 6.015818 2.333892 5.733748 4.724741 4.121062 7.004871 6.425996 3.241288 2.538175 2.997823 6.310594 5.963346 6.147375 3.174474 3.576862 3.957624 5.773437 5.330762 5.287701 4.436044 5.094206 3.785390 3.566906 3.895350 3.147009 6.078144 6.703676 5.178658 6.510377 6.543261 6.577865 2.945703 2.165744 0.000000 3.450870 5.804476 4.459777 4.529648 5.314647 1.841211 2.466988 4.022924 2.138002 4.877815 4.929497 3.759184 2.954411 5.278086 4.966032 4.907849 3.285264 3.307369 3.432740 4.508720 3.981100 5.324978 4.052426 4.206609 3.623038 3.171002 3.402275 2.218613 3.297599 3.772710 2.339549 4.186484 5.043067 3.744637 4.368456 4.761779 3.966923 0.977892 1.602181 3.712797 0.000000 0.977346 5.727110 7.205518 3.149845 3.966219 5.469013 6.114890 3.528363 5.705970 4.888309 4.214830 6.337961 5.942030 3.221791 2.947005 2.541993 6.352394 5.885043 6.423398 1.870789 2.317101 2.565218 5.438988 5.152859 4.744303 3.481656 4.032099 3.061097 4.369040 4.485460 3.742396 6.768397 7.404604 5.921338 5.376667 5.297266 5.601099 2.938743 2.176987 1.544084 3.701128 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4991,-1.9856,-2.2341;2.8956,1.3545,2.6061;-5.3086,-.2324,-.3654;3.4868,-.0828,-1.6021;4.2552,.2421,-2.0867;-2.6496,1.126,-1.4599;-2.8838,1.754,-2.1545;2.9631,.7073,-1.3403;-2.3826,1.6743,-.6765;2.2696,.9381,2.0012;2.6868,.0907,1.7088;-4.5962,-.7011,-.8173;-3.9324,-.0095,-1.0413;3.3718,-1.3234,.9237;3.5292,-.9487,.0343;2.6714,-1.9938,.7854;-1.8142,2.5443,.6943;-1.3331,1.9394,1.3034;-1.1243,3.1388,.3311;1.2994,-3.1161,.3593;.476,-2.6888,.6943;1.263,-4.0396,.6359;-.5053,.8225,2.4523;.4634,.912,2.3515;-.6957,-.0594,2.0685;-.8324,-1.5684,1.0626;-1.7467,-1.9254,.9876;-.6832,-1.0369,.246;1.7257,1.8015,-.5852;1.9428,1.6186,.354;.9875,1.1787,-.7857;.2161,4.1023,-.4496;.6148,4.6988,.1958;.8343,3.3379,-.5099;-3.4145,-2.5074,.8779;-3.4375,-3.3609,.4281;-3.8579,-1.8785,.2619;-.1945,-.0682,-1.1313;.2265,-.7203,-1.7289;2.2537,-1.3757,-2.1182;-1.0298,.253,-1.5255;1.4585,-2.4837,-1.3942; 0.3508732 0.2653229 0.2081616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74275667278 -1070.74275667 1 1.067090853999e+03 -5.076020889487e+03 1.665981241247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.17D+01 1.21D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.97D+00 1.25D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.00D-02 1.01D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.54D-05 4.96D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.89D-08 2.27D-05. 76 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.00D-10 6.94D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.71D-14 2.23D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.74D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 714 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.055 -0.075 160.851 -0.842 -0.821 151.272 146.639 0.647 149.578 -0.568 -0.644 140.087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12661.200S Tue Nov 5 10:13:23 2024 -19.13033 -19.12838 -19.12832 -19.12807 -19.12370 -19.12331 -19.12204 -19.12162 -19.11887 -19.11509 -19.11462 -19.11372 -19.11081 -19.11019 -1.03010 -1.02381 -1.02048 -1.01768 -1.01598 -1.01357 -1.01211 -1.00696 -1.00107 -1.00060 -0.99810 -0.99383 -0.99004 -0.98663 -0.54935 -0.54541 -0.54178 -0.53937 -0.53264 -0.53115 -0.53023 -0.52921 -0.52872 -0.52577 -0.52243 -0.52168 -0.52054 -0.51522 -0.44729 -0.43209 -0.42675 -0.42318 -0.41936 -0.40707 -0.39978 -0.39779 -0.39232 -0.38998 -0.38356 -0.38203 -0.37678 -0.36285 -0.33101 -0.33052 -0.32859 -0.32732 -0.32454 -0.32376 -0.32278 -0.32181 -0.31871 -0.31817 -0.31662 -0.31542 -0.31440 -0.31050 -0.00017 0.02482 0.03264 0.04574 0.05504 0.06122 0.07259 0.07607 0.08445 0.09500 0.10144 0.10801 0.10975 0.11748 0.11807 0.12992 0.13182 0.13295 0.13748 0.14099 0.14779 0.15011 0.15867 0.16300 0.16560 0.17066 0.17331 0.17836 0.17911 0.18521 0.18968 0.19683 0.19721 0.20283 0.20540 0.20843 0.21266 0.21396 0.22143 0.22947 0.23789 0.23957 0.24492 0.24675 0.24749 0.25214 0.25462 0.25758 0.25912 0.26286 0.26760 0.27279 0.27335 0.27887 0.28070 0.28140 0.28569 0.29149 0.29395 0.29775 0.29944 0.30392 0.30530 0.31113 0.31592 0.32564 0.32868 0.33984 0.35336 0.36154 0.37047 0.38189 0.41342 0.42362 0.42527 0.45086 0.45291 0.46083 0.47487 0.48428 0.49482 0.49592 0.50211 0.51396 0.52118 0.53057 0.53915 0.54357 0.54860 0.55478 0.56182 0.56951 0.57804 0.58348 0.58535 0.60167 0.60448 0.61212 0.61752 0.62170 0.62667 0.63862 0.65294 0.66259 0.66823 0.67448 0.69152 0.70306 0.70426 0.72042 0.72237 0.74712 0.93263 0.93839 0.94472 0.95328 0.96432 0.97462 0.98897 0.99738 0.99856 1.00506 1.00807 1.01196 1.01807 1.02242 1.02948 1.03740 1.04424 1.05098 1.05558 1.06099 1.06496 1.06728 1.07941 1.07972 1.08452 1.08708 1.09131 1.10123 1.10300 1.11345 1.11656 1.12746 1.13239 1.13472 1.14805 1.14937 1.15237 1.17307 1.18390 1.20607 1.21601 1.22174 1.23274 1.24250 1.25561 1.25863 1.27589 1.27761 1.28105 1.29444 1.30089 1.30265 1.31528 1.32526 1.32996 1.33731 1.35111 1.35421 1.36101 1.36527 1.37020 1.37328 1.38174 1.39383 1.40589 1.40908 1.41950 1.42485 1.43456 1.44744 1.45190 1.46012 1.46587 1.47707 1.49023 1.50287 1.50654 1.52479 1.52714 1.53797 1.55326 1.56080 1.56242 1.58090 1.59751 1.60710 1.61373 1.61557 1.62032 1.63713 1.64051 1.64968 1.66899 1.67344 1.67472 1.69928 1.70553 1.71690 1.73375 1.74378 1.74920 1.75251 1.76584 1.77185 1.77769 1.79643 1.80793 1.81858 1.83170 1.83397 1.88135 1.94074 2.02329 2.03266 2.03501 2.04882 2.05075 2.05583 2.05870 2.15806 2.21907 2.22963 2.26299 2.26917 2.28972 2.30697 2.31506 2.33135 2.34003 2.34170 2.36555 2.37055 2.38075 2.39443 2.39992 2.42700 2.45210 2.48354 2.48572 2.52078 2.54968 2.55316 2.56699 2.56961 2.58924 2.60051 2.61721 2.65107 2.68926 2.70336 2.70708 2.70954 2.72327 2.73518 2.74098 2.74596 2.75128 2.77592 2.78144 2.79445 2.80404 2.81580 2.83579 2.85033 2.85295 2.85413 2.88207 2.91784 3.06488 3.07368 3.08220 3.08865 3.09316 3.09566 3.10056 3.10220 3.10528 3.10704 3.11175 3.11494 3.12133 3.12873 3.13301 3.13436 3.14327 3.14980 3.15622 3.16259 3.16628 3.17042 3.17529 3.18483 3.19197 3.19735 3.21753 3.22151 3.29177 3.29238 3.30813 3.31109 3.31440 3.32036 3.32378 3.33249 3.33610 3.34331 3.35198 3.36891 3.37271 3.41453 3.67868 3.69667 3.70737 3.71556 3.72210 3.72269 3.73187 3.73563 3.74376 3.74864 3.75448 3.76496 3.78257 3.78659 3.89627 3.90799 3.91210 3.91728 3.92060 3.93311 3.93811 3.94339 3.94950 3.95920 3.96241 3.97181 3.98662 4.03274 4.99254 4.99925 5.00982 5.01724 5.02848 5.03067 5.03999 5.04335 5.05279 5.06806 5.08760 5.13831 5.15991 5.24692 5.37159 5.38556 5.39073 5.40154 5.41615 5.42067 5.44328 5.45099 5.46660 5.48833 5.49338 5.51776 5.52811 5.55274 5.65573 5.65619 5.66317 5.66444 5.66666 5.67657 5.68125 5.68880 5.70652 5.72227 5.76391 5.76455 5.77689 5.80209 49.87477 49.88043 49.89424 49.90951 49.91750 49.91887 49.92052 49.93098 49.93229 49.94724 49.95967 49.96288 49.96693 49.99066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732379 0.350345 0.320783 -0.761639 0.362587 -0.755669 0.330490 0.381725 0.425060 -0.783859 0.410660 -0.758409 0.436957 -0.741426 0.365062 0.390615 -0.783120 0.391161 0.395267 -0.775095 0.402120 0.360192 -0.777290 0.393184 0.374397 -0.909581 0.494852 0.427047 -0.778668 0.410135 0.385519 -0.756140 0.318984 0.428536 -0.750727 0.313799 0.427170 -0.785922 0.398996 0.377827 0.400302 0.376153 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.021601 -0.017327 -0.000119 -0.022855 -0.000669 0.014251 0.003308 -0.012783 -0.009710 0.012318 0.016987 -0.008620 -0.009758 0.013376 -0.00000 1.28094916e+00 8.51162926e-02 -9.92428076e-01 1.59055254e+02 -7.54979540e-02 1.60851114e+02 -8.41916519e-01 -8.21354840e-01 1.51272244e+02 -0.0006 0.0002 0.0007 3.7191 9.1617 10.8899 29.6770 36.8616 39.8662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5798 36.8323 39.7178 44.7596 48.9341 50.9174 56.2984 59.5889 65.7646 70.5047 71.6601 77.1725 78.2633 83.8242 98.4999 143.0667 152.7224 161.9781 165.7832 167.5690 173.2154 183.4358 197.8554 204.1680 207.5460 212.1484 219.7622 224.4352 227.0497 232.9238 238.3691 244.4910 246.3717 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF358/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF358 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1272.2349732802 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435581172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.044338 0.000000 7.273898 8.868798 0.000000 2.823268 4.486024 8.883099 0.000000 3.546850 5.010817 9.728958 0.964781 0.000000 5.243310 6.879922 3.180181 6.255862 6.989221 0.000000 5.762007 7.498252 3.609188 6.653062 7.297632 0.965246 0.000000 3.192764 3.999742 8.381789 0.983332 1.562935 5.629558 5.995431 0.000000 5.557729 6.223893 3.506203 6.196267 6.935409 0.992824 1.562679 5.472918 0.000000 5.203797 0.964964 8.024892 3.937997 4.597618 6.017720 6.670312 3.420598 5.418038 0.000000 4.611695 1.563990 8.266335 3.410538 4.109495 6.292001 6.980184 3.123061 5.822050 0.988775 0.000000 6.388259 8.489495 0.965036 8.144484 8.991532 2.746025 3.278428 7.707187 3.249963 7.600637 7.749194 0.000000 5.901578 7.860300 1.549315 7.440666 8.257838 1.763559 2.334241 6.939106 2.317290 6.972709 7.168413 0.984477 0.000000 3.730599 3.198249 8.843156 2.816378 3.506196 6.923776 7.620966 3.068665 6.682875 2.736880 1.756519 8.179738 7.677185 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0.3508732 0.2653229 0.2081616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74275667273 -1070.74275667 1 1.067090839253e+03 -5.076020885248e+03 1.665981251753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT160.100S Tue Nov 5 10:13:44 2024 -19.13033 -19.12838 -19.12832 -19.12807 -19.12370 -19.12331 -19.12204 -19.12162 -19.11887 -19.11509 -19.11462 -19.11372 -19.11081 -19.11019 -1.03010 -1.02381 -1.02048 -1.01768 -1.01598 -1.01357 -1.01211 -1.00696 -1.00107 -1.00060 -0.99810 -0.99383 -0.99004 -0.98663 -0.54935 -0.54541 -0.54178 -0.53937 -0.53264 -0.53115 -0.53023 -0.52921 -0.52872 -0.52577 -0.52243 -0.52168 -0.52054 -0.51522 -0.44729 -0.43209 -0.42675 -0.42318 -0.41936 -0.40707 -0.39978 -0.39779 -0.39232 -0.38998 -0.38356 -0.38203 -0.37678 -0.36285 -0.33101 -0.33052 -0.32859 -0.32732 -0.32454 -0.32376 -0.32278 -0.32181 -0.31871 -0.31817 -0.31662 -0.31542 -0.31440 -0.31050 -0.00017 0.02482 0.03264 0.04574 0.05504 0.06122 0.07259 0.07607 0.08445 0.09500 0.10144 0.10801 0.10975 0.11748 0.11807 0.12992 0.13182 0.13295 0.13748 0.14099 0.14779 0.15011 0.15867 0.16300 0.16560 0.17066 0.17331 0.17836 0.17912 0.18521 0.18968 0.19683 0.19721 0.20283 0.20540 0.20843 0.21266 0.21396 0.22143 0.22947 0.23789 0.23957 0.24492 0.24675 0.24749 0.25214 0.25462 0.25758 0.25912 0.26286 0.26760 0.27279 0.27335 0.27887 0.28070 0.28140 0.28569 0.29149 0.29395 0.29775 0.29944 0.30392 0.30530 0.31113 0.31592 0.32564 0.32868 0.33984 0.35336 0.36154 0.37047 0.38189 0.41342 0.42362 0.42527 0.45086 0.45291 0.46083 0.47487 0.48428 0.49482 0.49592 0.50211 0.51396 0.52118 0.53057 0.53915 0.54357 0.54860 0.55478 0.56182 0.56951 0.57804 0.58348 0.58535 0.60167 0.60448 0.61212 0.61752 0.62170 0.62667 0.63862 0.65294 0.66259 0.66823 0.67448 0.69152 0.70306 0.70426 0.72042 0.72237 0.74712 0.93263 0.93839 0.94472 0.95328 0.96432 0.97462 0.98897 0.99738 0.99856 1.00506 1.00807 1.01196 1.01807 1.02242 1.02948 1.03740 1.04424 1.05098 1.05558 1.06099 1.06496 1.06728 1.07941 1.07972 1.08452 1.08708 1.09131 1.10123 1.10300 1.11345 1.11656 1.12746 1.13239 1.13472 1.14805 1.14937 1.15237 1.17307 1.18390 1.20607 1.21601 1.22174 1.23274 1.24250 1.25561 1.25863 1.27589 1.27761 1.28105 1.29444 1.30089 1.30265 1.31528 1.32526 1.32996 1.33731 1.35111 1.35421 1.36101 1.36527 1.37020 1.37328 1.38174 1.39383 1.40589 1.40908 1.41950 1.42485 1.43456 1.44744 1.45190 1.46012 1.46587 1.47707 1.49023 1.50287 1.50654 1.52479 1.52714 1.53797 1.55326 1.56080 1.56242 1.58090 1.59751 1.60710 1.61373 1.61557 1.62032 1.63713 1.64051 1.64968 1.66899 1.67344 1.67472 1.69928 1.70553 1.71690 1.73375 1.74378 1.74920 1.75251 1.76584 1.77185 1.77769 1.79643 1.80793 1.81858 1.83170 1.83397 1.88135 1.94074 2.02329 2.03266 2.03501 2.04882 2.05075 2.05583 2.05870 2.15806 2.21907 2.22963 2.26299 2.26917 2.28972 2.30697 2.31506 2.33135 2.34003 2.34170 2.36555 2.37055 2.38075 2.39443 2.39992 2.42700 2.45210 2.48354 2.48572 2.52078 2.54968 2.55316 2.56699 2.56961 2.58924 2.60051 2.61721 2.65107 2.68926 2.70336 2.70708 2.70954 2.72327 2.73518 2.74098 2.74596 2.75128 2.77592 2.78144 2.79445 2.80404 2.81580 2.83579 2.85033 2.85295 2.85413 2.88207 2.91784 3.06488 3.07368 3.08220 3.08865 3.09316 3.09566 3.10056 3.10220 3.10528 3.10704 3.11175 3.11494 3.12133 3.12873 3.13301 3.13436 3.14327 3.14980 3.15622 3.16259 3.16628 3.17043 3.17529 3.18483 3.19197 3.19736 3.21753 3.22151 3.29177 3.29238 3.30813 3.31109 3.31440 3.32036 3.32378 3.33249 3.33610 3.34331 3.35198 3.36891 3.37271 3.41453 3.67868 3.69667 3.70737 3.71556 3.72210 3.72269 3.73187 3.73563 3.74376 3.74864 3.75448 3.76496 3.78257 3.78659 3.89627 3.90799 3.91210 3.91728 3.92060 3.93311 3.93811 3.94339 3.94950 3.95920 3.96241 3.97181 3.98662 4.03274 4.99254 4.99925 5.00982 5.01724 5.02848 5.03067 5.03999 5.04335 5.05279 5.06806 5.08760 5.13831 5.15991 5.24692 5.37159 5.38556 5.39073 5.40154 5.41615 5.42067 5.44328 5.45099 5.46660 5.48833 5.49338 5.51776 5.52811 5.55274 5.65573 5.65619 5.66317 5.66444 5.66666 5.67657 5.68125 5.68880 5.70652 5.72227 5.76391 5.76455 5.77689 5.80209 49.87477 49.88043 49.89424 49.90951 49.91750 49.91887 49.92052 49.93098 49.93229 49.94724 49.95967 49.96288 49.96693 49.99066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732379 0.350345 0.320783 -0.761639 0.362587 -0.755669 0.330490 0.381725 0.425060 -0.783860 0.410660 -0.758409 0.436957 -0.741426 0.365062 0.390615 -0.783120 0.391161 0.395267 -0.775095 0.402120 0.360192 -0.777290 0.393183 0.374397 -0.909581 0.494852 0.427047 -0.778668 0.410135 0.385519 -0.756140 0.318984 0.428536 -0.750727 0.313798 0.427170 -0.785921 0.398996 0.377827 0.400301 0.376153 -0.00000 3.2558 0.2163 -2.5225 4.1244 -81.0341 -85.7433 -109.6343 13.6962 10.8549 -3.8821 11.1031 6.3940 -17.4971 13.6962 10.8549 -3.8821 0.2019 -84.3966 -19.9424 18.1821 67.1587 -44.1350 37.6155 38.9303 43.8956 23.7299 -2848.1163 -1839.8954 -1245.5677 69.9113 -171.4837 188.9569 52.4237 125.7879 -87.0756 -941.5535 -699.6406 -657.0142 -6.6892 145.8764 33.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF358 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7427567 RMSD=1.879e-09 Dipole=0.0068757,0.5030026,1.5427021 Quadrupole=3.1732352,-5.4688089,2.2955737,0.1402331,-10.1476295,-13.4727792 PG=C01 [X(H28O14)] 0 2.060893171 1.6838701129 2.0260435207 0 -1.0644082844 -3.489302987 1.9567936863 0 -0.2316808242 2.1184310972 -4.8634301132 0 0.3450476573 0.34001943 3.8206979337 0 0.0782907975 0.5252191251 4.729182279 0 -1.3779915398 2.2005352267 -1.8981675998 0 -2.0355788843 2.9045512059 -1.8378384355 0 -0.4820255598 0.2329754057 3.2997049937 0 -1.8880376675 1.3491939071 -1.870402567 0 -0.713144483 -2.6921562684 1.5416720714 0 0.1614263885 -2.5180925941 1.9688756625 0 0.2879380759 2.3270944359 -4.0774595896 0 -0.3485657788 2.2854068971 -3.3275800709 0 1.6148664515 -1.9442565315 2.7711125972 0 1.2395422472 -1.1761300852 3.2458414632 0 2.2207933977 -1.5501417754 2.1103202456 0 -2.6827667531 -0.170280112 -1.7333228044 0 -2.0287981983 -0.8772542063 -1.5314116668 0 -3.2227111058 -0.0852144226 -0.9193905626 0 3.2149921755 -0.6406585727 0.8823366975 0 2.7251116325 -0.7003675331 0.0283815529 0 4.1367155568 -0.8476146053 0.6865684372 0 -0.8259035433 -2.1852926303 -1.2236730975 0 -0.8345832671 -2.4178612204 -0.2737340689 0 0.0298073672 -1.720919011 -1.3387744808 0 1.5042117027 -0.6605722763 -1.2407544672 0 1.7808911662 -0.2687247989 -2.1003380302 0 0.9732279231 0.0347331593 -0.7865201381 0 -1.6641624943 -0.1138965633 1.9651737043 0 -1.44726289 -1.0625791527 1.8394555102 0 -1.1099335768 0.3491672363 1.2933693106 0 -4.0822260618 0.1592912674 0.6731560488 0 -4.6314570111 -0.6082422611 0.8746521893 0 -3.2691935821 0.0439343842 1.2170374396 0 2.2171380612 0.4173688289 -3.6723225614 0 3.0576793838 0.8867943804 -3.6060076425 0 1.5423006442 1.1172715428 -3.8346936698 0 0.0259305016 1.1249691286 0.207403994 0 0.7010325663 1.5763194343 0.7553018223 0 1.5193892513 1.2954824826 2.7407163931 0 -0.3718660106 1.7606541655 -0.4202381453 0 2.5682101668 0.9289229047 1.6684275765 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0609,1.6839,2.026;-1.0644,-3.4893,1.9568;-.2317,2.1184,-4.8634;.345,.34,3.8207;.0783,.5252,4.7292;-1.378,2.2005,-1.8982;-2.0356,2.9046,-1.8378;-.482,.233,3.2997;-1.888,1.3492,-1.8704;-.7131,-2.6922,1.5417;.1614,-2.5181,1.9689;.2879,2.3271,-4.0775;-.3486,2.2854,-3.3276;1.6149,-1.9443,2.7711;1.2395,-1.1761,3.2458;2.2208,-1.5501,2.1103;-2.6828,-.1703,-1.7333;-2.0288,-.8773,-1.5314;-3.2227,-.0852,-.9194;3.215,-.6407,.8823;2.7251,-.7004,.0284;4.1367,-.8476,.6866;-.8259,-2.1853,-1.2237;-.8346,-2.4179,-.2737;.0298,-1.7209,-1.3388;1.5042,-.6606,-1.2408;1.7809,-.2687,-2.1003;.9732,.0347,-.7865;-1.6642,-.1139,1.9652;-1.4473,-1.0626,1.8395;-1.1099,.3492,1.2934;-4.0822,.1593,.6732;-4.6315,-.6082,.8747;-3.2692,.0439,1.217;2.2171,.4174,-3.6723;3.0577,.8868,-3.606;1.5423,1.1173,-3.8347;.0259,1.125,.2074;.701,1.5763,.7553;1.5194,1.2955,2.7407;-.3719,1.7607,-.4202;2.5682,.9289,1.6684; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF358/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF358 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1272.2349732802 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435581172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.044338 0.000000 7.273898 8.868798 0.000000 2.823268 4.486024 8.883099 0.000000 3.546850 5.010817 9.728958 0.964781 0.000000 5.243310 6.879922 3.180181 6.255862 6.989221 0.000000 5.762007 7.498252 3.609188 6.653062 7.297632 0.965246 0.000000 3.192764 3.999742 8.381789 0.983332 1.562935 5.629558 5.995431 0.000000 5.557729 6.223893 3.506203 6.196267 6.935409 0.992824 1.562679 5.472918 0.000000 5.203797 0.964964 8.024892 3.937997 4.597618 6.017720 6.670312 3.420598 5.418038 0.000000 4.611695 1.563990 8.266335 3.410538 4.109495 6.292001 6.980184 3.123061 5.822050 0.988775 0.000000 6.388259 8.489495 0.965036 8.144484 8.991532 2.746025 3.278428 7.707187 3.249963 7.600637 7.749194 0.000000 5.901578 7.860300 1.549315 7.440666 8.257838 1.763559 2.334241 6.939106 2.317290 6.972709 7.168413 0.984477 0.000000 3.730599 3.198249 8.843156 2.816378 3.506196 6.923776 7.620966 3.068665 6.682875 2.736880 1.756519 8.179738 7.677185 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4991,-1.9856,-2.2341;2.8956,1.3545,2.6061;-5.3086,-.2324,-.3654;3.4868,-.0828,-1.6021;4.2552,.2421,-2.0867;-2.6496,1.126,-1.4599;-2.8838,1.754,-2.1545;2.9631,.7073,-1.3403;-2.3826,1.6743,-.6765;2.2696,.9381,2.0012;2.6868,.0907,1.7088;-4.5962,-.7011,-.8173;-3.9324,-.0095,-1.0413;3.3718,-1.3234,.9237;3.5292,-.9487,.0343;2.6714,-1.9938,.7854;-1.8142,2.5443,.6943;-1.3331,1.9394,1.3034;-1.1243,3.1388,.3311;1.2994,-3.1161,.3593;.476,-2.6888,.6943;1.263,-4.0396,.6359;-.5053,.8225,2.4523;.4634,.912,2.3515;-.6957,-.0594,2.0685;-.8324,-1.5684,1.0626;-1.7467,-1.9254,.9876;-.6832,-1.0369,.246;1.7257,1.8015,-.5852;1.9428,1.6186,.354;.9875,1.1787,-.7857;.2161,4.1023,-.4496;.6148,4.6988,.1958;.8343,3.3379,-.5099;-3.4145,-2.5074,.8779;-3.4375,-3.3609,.4281;-3.8579,-1.8785,.2619;-.1945,-.0682,-1.1313;.2265,-.7203,-1.7289;2.2537,-1.3757,-2.1182;-1.0298,.253,-1.5255;1.4585,-2.4837,-1.3942; 0.3508732 0.2653229 0.2081616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74275667273 -1070.74275667 1 1.067090839253e+03 -5.076020885248e+03 1.665981251753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT10000.800S Tue Nov 5 10:37:38 2024 -19.13033 -19.12838 -19.12832 -19.12807 -19.12370 -19.12331 -19.12204 -19.12162 -19.11887 -19.11509 -19.11462 -19.11372 -19.11081 -19.11019 -1.03010 -1.02381 -1.02048 -1.01768 -1.01598 -1.01357 -1.01211 -1.00696 -1.00107 -1.00060 -0.99810 -0.99383 -0.99004 -0.98663 -0.54935 -0.54541 -0.54178 -0.53937 -0.53264 -0.53115 -0.53023 -0.52921 -0.52872 -0.52577 -0.52243 -0.52168 -0.52054 -0.51522 -0.44729 -0.43209 -0.42675 -0.42318 -0.41936 -0.40707 -0.39978 -0.39779 -0.39232 -0.38998 -0.38356 -0.38203 -0.37678 -0.36285 -0.33101 -0.33052 -0.32859 -0.32732 -0.32454 -0.32376 -0.32278 -0.32181 -0.31871 -0.31817 -0.31662 -0.31542 -0.31440 -0.31050 -0.00017 0.02482 0.03264 0.04574 0.05504 0.06122 0.07259 0.07607 0.08445 0.09500 0.10144 0.10801 0.10975 0.11748 0.11807 0.12992 0.13182 0.13295 0.13748 0.14099 0.14779 0.15011 0.15867 0.16300 0.16560 0.17066 0.17331 0.17836 0.17912 0.18521 0.18968 0.19683 0.19721 0.20283 0.20540 0.20843 0.21266 0.21396 0.22143 0.22947 0.23789 0.23957 0.24492 0.24675 0.24749 0.25214 0.25462 0.25758 0.25912 0.26286 0.26760 0.27279 0.27335 0.27887 0.28070 0.28140 0.28569 0.29149 0.29395 0.29775 0.29944 0.30392 0.30530 0.31113 0.31592 0.32564 0.32868 0.33984 0.35336 0.36154 0.37047 0.38189 0.41342 0.42362 0.42527 0.45086 0.45291 0.46083 0.47487 0.48428 0.49482 0.49592 0.50211 0.51396 0.52118 0.53057 0.53915 0.54357 0.54860 0.55478 0.56182 0.56951 0.57804 0.58348 0.58535 0.60167 0.60448 0.61212 0.61752 0.62170 0.62667 0.63862 0.65294 0.66259 0.66823 0.67448 0.69152 0.70306 0.70426 0.72042 0.72237 0.74712 0.93263 0.93839 0.94472 0.95328 0.96432 0.97462 0.98897 0.99738 0.99856 1.00506 1.00807 1.01196 1.01807 1.02242 1.02948 1.03740 1.04424 1.05098 1.05558 1.06099 1.06496 1.06728 1.07941 1.07972 1.08452 1.08708 1.09131 1.10123 1.10300 1.11345 1.11656 1.12746 1.13239 1.13472 1.14805 1.14937 1.15237 1.17307 1.18390 1.20607 1.21601 1.22174 1.23274 1.24250 1.25561 1.25863 1.27589 1.27761 1.28105 1.29444 1.30089 1.30265 1.31528 1.32526 1.32996 1.33731 1.35111 1.35421 1.36101 1.36527 1.37020 1.37328 1.38174 1.39383 1.40589 1.40908 1.41950 1.42485 1.43456 1.44744 1.45190 1.46012 1.46587 1.47707 1.49023 1.50287 1.50654 1.52479 1.52714 1.53797 1.55326 1.56080 1.56242 1.58090 1.59751 1.60710 1.61373 1.61557 1.62032 1.63713 1.64051 1.64968 1.66899 1.67344 1.67472 1.69928 1.70553 1.71690 1.73375 1.74378 1.74920 1.75251 1.76584 1.77185 1.77769 1.79643 1.80793 1.81858 1.83170 1.83397 1.88135 1.94074 2.02329 2.03266 2.03501 2.04882 2.05075 2.05583 2.05870 2.15806 2.21907 2.22963 2.26299 2.26917 2.28972 2.30697 2.31506 2.33135 2.34003 2.34170 2.36555 2.37055 2.38075 2.39443 2.39992 2.42700 2.45210 2.48354 2.48572 2.52078 2.54968 2.55316 2.56699 2.56961 2.58924 2.60051 2.61721 2.65107 2.68926 2.70336 2.70708 2.70954 2.72327 2.73518 2.74098 2.74596 2.75128 2.77592 2.78144 2.79445 2.80404 2.81580 2.83579 2.85033 2.85295 2.85413 2.88207 2.91784 3.06488 3.07368 3.08220 3.08865 3.09316 3.09566 3.10056 3.10220 3.10528 3.10704 3.11175 3.11494 3.12133 3.12873 3.13301 3.13436 3.14327 3.14980 3.15622 3.16259 3.16628 3.17043 3.17529 3.18483 3.19197 3.19736 3.21753 3.22151 3.29177 3.29238 3.30813 3.31109 3.31440 3.32036 3.32378 3.33249 3.33610 3.34331 3.35198 3.36891 3.37271 3.41453 3.67868 3.69667 3.70737 3.71556 3.72210 3.72269 3.73187 3.73563 3.74376 3.74864 3.75448 3.76496 3.78257 3.78659 3.89627 3.90799 3.91210 3.91728 3.92060 3.93311 3.93811 3.94339 3.94950 3.95920 3.96241 3.97181 3.98662 4.03274 4.99254 4.99925 5.00982 5.01724 5.02848 5.03067 5.03999 5.04335 5.05279 5.06806 5.08760 5.13831 5.15991 5.24692 5.37159 5.38556 5.39073 5.40154 5.41615 5.42067 5.44328 5.45099 5.46660 5.48833 5.49338 5.51776 5.52811 5.55274 5.65573 5.65619 5.66317 5.66444 5.66666 5.67657 5.68125 5.68880 5.70652 5.72227 5.76391 5.76455 5.77689 5.80209 49.87477 49.88043 49.89424 49.90951 49.91750 49.91887 49.92052 49.93098 49.93229 49.94724 49.95967 49.96288 49.96693 49.99066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732379 0.350345 0.320783 -0.761639 0.362587 -0.755669 0.330490 0.381725 0.425060 -0.783860 0.410660 -0.758409 0.436957 -0.741426 0.365062 0.390615 -0.783120 0.391161 0.395267 -0.775095 0.402120 0.360192 -0.777290 0.393183 0.374397 -0.909581 0.494852 0.427047 -0.778668 0.410135 0.385519 -0.756140 0.318984 0.428536 -0.750727 0.313798 0.427170 -0.785921 0.398996 0.377827 0.400301 0.376153 -0.00000 3.2558 0.2163 -2.5225 4.1244 -81.0341 -85.7433 -109.6343 13.6962 10.8549 -3.8821 11.1031 6.3940 -17.4971 13.6962 10.8549 -3.8821 0.2019 -84.3966 -19.9424 18.1821 67.1587 -44.1350 37.6155 38.9303 43.8956 23.7299 -2848.1163 -1839.8954 -1245.5677 69.9113 -171.4837 188.9569 52.4237 125.7879 -87.0756 -941.5535 -699.6406 -657.0142 -6.6892 145.8764 33.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF358 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7427567 RMSD=1.879e-09 Dipole=0.0068757,0.5030026,1.5427021 Quadrupole=3.1732352,-5.4688089,2.2955737,0.1402331,-10.1476295,-13.4727792 PG=C01 [X(H28O14)] 0 2.060893171 1.6838701129 2.0260435207 0 -1.0644082844 -3.489302987 1.9567936863 0 -0.2316808242 2.1184310972 -4.8634301132 0 0.3450476573 0.34001943 3.8206979337 0 0.0782907975 0.5252191251 4.729182279 0 -1.3779915398 2.2005352267 -1.8981675998 0 -2.0355788843 2.9045512059 -1.8378384355 0 -0.4820255598 0.2329754057 3.2997049937 0 -1.8880376675 1.3491939071 -1.870402567 0 -0.713144483 -2.6921562684 1.5416720714 0 0.1614263885 -2.5180925941 1.9688756625 0 0.2879380759 2.3270944359 -4.0774595896 0 -0.3485657788 2.2854068971 -3.3275800709 0 1.6148664515 -1.9442565315 2.7711125972 0 1.2395422472 -1.1761300852 3.2458414632 0 2.2207933977 -1.5501417754 2.1103202456 0 -2.6827667531 -0.170280112 -1.7333228044 0 -2.0287981983 -0.8772542063 -1.5314116668 0 -3.2227111058 -0.0852144226 -0.9193905626 0 3.2149921755 -0.6406585727 0.8823366975 0 2.7251116325 -0.7003675331 0.0283815529 0 4.1367155568 -0.8476146053 0.6865684372 0 -0.8259035433 -2.1852926303 -1.2236730975 0 -0.8345832671 -2.4178612204 -0.2737340689 0 0.0298073672 -1.720919011 -1.3387744808 0 1.5042117027 -0.6605722763 -1.2407544672 0 1.7808911662 -0.2687247989 -2.1003380302 0 0.9732279231 0.0347331593 -0.7865201381 0 -1.6641624943 -0.1138965633 1.9651737043 0 -1.44726289 -1.0625791527 1.8394555102 0 -1.1099335768 0.3491672363 1.2933693106 0 -4.0822260618 0.1592912674 0.6731560488 0 -4.6314570111 -0.6082422611 0.8746521893 0 -3.2691935821 0.0439343842 1.2170374396 0 2.2171380612 0.4173688289 -3.6723225614 0 3.0576793838 0.8867943804 -3.6060076425 0 1.5423006442 1.1172715428 -3.8346936698 0 0.0259305016 1.1249691286 0.207403994 0 0.7010325663 1.5763194343 0.7553018223 0 1.5193892513 1.2954824826 2.7407163931 0 -0.3718660106 1.7606541655 -0.4202381453 0 2.5682101668 0.9289229047 1.6684275765 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0609,1.6839,2.026;-1.0644,-3.4893,1.9568;-.2317,2.1184,-4.8634;.345,.34,3.8207;.0783,.5252,4.7292;-1.378,2.2005,-1.8982;-2.0356,2.9046,-1.8378;-.482,.233,3.2997;-1.888,1.3492,-1.8704;-.7131,-2.6922,1.5417;.1614,-2.5181,1.9689;.2879,2.3271,-4.0775;-.3486,2.2854,-3.3276;1.6149,-1.9443,2.7711;1.2395,-1.1761,3.2458;2.2208,-1.5501,2.1103;-2.6828,-.1703,-1.7333;-2.0288,-.8773,-1.5314;-3.2227,-.0852,-.9194;3.215,-.6407,.8823;2.7251,-.7004,.0284;4.1367,-.8476,.6866;-.8259,-2.1853,-1.2237;-.8346,-2.4179,-.2737;.0298,-1.7209,-1.3388;1.5042,-.6606,-1.2408;1.7809,-.2687,-2.1003;.9732,.0347,-.7865;-1.6642,-.1139,1.9652;-1.4473,-1.0626,1.8395;-1.1099,.3492,1.2934;-4.0822,.1593,.6732;-4.6315,-.6082,.8747;-3.2692,.0439,1.217;2.2171,.4174,-3.6723;3.0577,.8868,-3.606;1.5423,1.1173,-3.8347;.0259,1.125,.2074;.701,1.5763,.7553;1.5194,1.2955,2.7407;-.3719,1.7607,-.4202;2.5682,.9289,1.6684; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF358/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF358 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1272.2349732802 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435581172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.044338 0.000000 7.273898 8.868798 0.000000 2.823268 4.486024 8.883099 0.000000 3.546850 5.010817 9.728958 0.964781 0.000000 5.243310 6.879922 3.180181 6.255862 6.989221 0.000000 5.762007 7.498252 3.609188 6.653062 7.297632 0.965246 0.000000 3.192764 3.999742 8.381789 0.983332 1.562935 5.629558 5.995431 0.000000 5.557729 6.223893 3.506203 6.196267 6.935409 0.992824 1.562679 5.472918 0.000000 5.203797 0.964964 8.024892 3.937997 4.597618 6.017720 6.670312 3.420598 5.418038 0.000000 4.611695 1.563990 8.266335 3.410538 4.109495 6.292001 6.980184 3.123061 5.822050 0.988775 0.000000 6.388259 8.489495 0.965036 8.144484 8.991532 2.746025 3.278428 7.707187 3.249963 7.600637 7.749194 0.000000 5.901578 7.860300 1.549315 7.440666 8.257838 1.763559 2.334241 6.939106 2.317290 6.972709 7.168413 0.984477 0.000000 3.730599 3.198249 8.843156 2.816378 3.506196 6.923776 7.620966 3.068665 6.682875 2.736880 1.756519 8.179738 7.677185 0.000000 3.215918 3.510071 8.875749 1.851834 2.538384 6.686866 7.295353 2.225371 6.506533 3.002585 2.143324 8.173669 7.596986 0.977882 0.000000 3.239059 3.817914 8.252651 3.164889 3.969368 6.564054 7.317715 3.449547 6.413641 3.199305 2.279896 7.553642 7.133288 0.979347 1.546657 0.000000 6.330325 5.220341 4.587330 6.346275 7.061949 2.711158 3.143941 5.507926 1.720229 4.578740 5.225699 4.533977 3.744402 6.473529 6.417813 6.381419 0.000000 5.995033 4.463230 4.827640 5.980132 6.752910 3.167151 3.794206 5.192765 2.256502 3.803769 4.443135 4.702922 4.006473 5.738162 5.795992 5.636845 0.984000 0.000000 6.302517 4.951619 5.418281 5.947955 6.570816 3.096069 3.345374 5.041167 2.177913 4.376174 5.070835 5.302574 4.436207 6.362233 6.200884 6.399758 0.980440 1.557987 0.000000 2.836097 5.251905 7.246100 4.222828 5.098665 6.074462 6.894662 4.502760 6.130090 4.480360 3.745609 6.478795 6.243733 2.797721 3.126546 1.823056 6.468886 5.777499 6.708112 0.000000 3.180633 5.085017 6.373231 4.596605 5.532201 5.381662 6.256388 4.675298 5.393258 4.251926 3.693525 5.653607 5.442869 3.209747 3.575656 2.304544 5.712245 5.006386 6.054195 0.986300 0.000000 3.537181 5.970233 7.660470 5.060631 5.890519 6.810585 7.651705 5.415619 6.903747 5.258772 4.498637 6.898393 6.785791 3.450749 3.879615 2.488247 7.267737 6.552395 7.571098 0.964743 1.564454 0.000000 5.819336 3.445678 5.667713 5.761424 6.603100 4.471603 5.267544 5.140741 3.746863 2.813674 3.358265 5.454024 4.964014 4.687619 5.026036 4.560843 2.787106 1.803503 3.201188 4.811446 4.047512 5.483247 0.000000 5.522405 2.485168 6.481261 5.075609 5.875733 4.925816 5.675992 4.463261 4.224905 1.840023 2.455887 6.184091 5.628758 3.936394 4.269813 3.971395 3.255427 2.319778 3.400186 4.570997 3.963898 5.301101 0.978033 0.000000 5.199990 3.896827 5.218446 5.564800 6.470517 4.203882 5.090173 5.059167 3.658736 3.129257 3.404902 4.894225 4.488782 4.410608 4.772731 4.089724 3.149319 2.233100 3.664736 4.030595 3.189876 4.661692 0.980374 1.538574 0.000000 4.059344 4.982353 4.884666 5.288019 6.251360 4.114028 5.059321 5.035806 3.992865 4.097060 3.944006 4.295622 4.057884 4.213688 4.523869 3.540413 4.244267 3.551562 4.772642 2.726661 1.761501 3.267971 2.784690 3.081096 1.818739 0.000000 4.573626 5.910006 4.169369 6.122980 7.083187 4.014556 4.970315 5.876475 4.016413 5.035620 4.923497 3.588342 3.544615 5.154222 5.449594 4.423255 4.479803 3.899707 5.144351 3.330365 2.368399 3.694844 3.352186 3.846554 2.398988 0.984368 0.000000 3.437031 4.908825 4.734427 4.659857 5.609319 3.384478 4.288828 4.342154 3.330082 3.962355 3.842935 4.068762 3.642754 4.121268 4.218655 3.529863 3.782164 3.224709 4.199756 2.875195 2.067253 3.599470 2.890760 3.089717 2.068174 0.985760 1.571790 0.000000 4.136630 3.428286 7.325648 2.772352 3.329318 4.512637 4.869484 1.816244 4.111253 2.780506 3.018766 6.803128 5.958246 3.840805 3.346633 4.144484 3.836614 3.597469 3.278812 5.025551 4.833305 5.985262 3.893855 3.318006 4.045754 4.540421 5.331112 3.814412 0.000000 4.459255 2.459539 7.518320 3.017446 3.633034 4.962110 5.441207 2.177722 4.446794 1.811940 2.173281 7.036384 6.254151 3.319936 3.034755 3.710219 3.884252 3.425679 3.423257 4.778150 4.562882 5.705802 3.321043 2.584132 3.565991 4.284916 5.154916 3.736123 0.981249 0.000000 3.517440 3.895646 6.465895 2.916238 3.639737 3.699368 4.146235 2.105505 3.408072 3.077133 3.208402 5.891693 5.067729 3.855911 3.414486 3.920271 3.450289 3.213691 3.090117 4.455747 4.172444 5.415517 3.583247 3.191877 3.537294 3.778242 4.500656 2.960468 0.986367 1.550816 0.000000 6.472446 4.905832 7.022728 5.435111 5.821954 4.253383 4.246211 4.457088 3.563709 4.498420 5.182264 6.809262 5.870816 6.425200 6.059973 6.686977 2.803256 3.186081 1.826131 7.343914 6.891632 8.280401 4.438318 4.252705 4.948927 5.961838 6.500124 5.263438 2.755172 3.129897 3.042243 0.000000 7.167080 4.711197 7.727766 5.860374 6.190627 5.114958 5.141586 4.879171 4.346635 4.487849 5.274143 7.572322 6.661465 6.663186 6.357174 7.026193 3.284926 3.554623 2.340238 7.846520 7.405658 8.773456 4.623018 4.360019 5.278702 6.490309 7.077008 5.880936 3.199758 3.358029 3.673293 0.965072 0.000000 5.635043 4.229904 7.106483 4.464242 4.875700 4.234628 4.363164 3.484472 3.625408 3.758320 4.347229 6.774784 5.848745 5.497463 5.092475 5.786103 3.015694 3.152958 2.140833 6.528810 6.156183 7.478218 4.110497 3.769637 4.531036 5.415023 6.050297 4.691745 1.777848 2.220632 2.182063 0.984955 1.548652 0.000000 5.839505 7.597209 3.210773 7.723734 8.670155 4.387740 5.257091 7.478546 4.579048 6.741027 6.683263 2.744631 3.192374 6.888967 7.166305 6.108197 5.302275 4.928237 6.117449 4.781219 3.899049 4.927970 4.693595 5.376052 3.847355 2.753678 1.769794 3.165688 6.864991 6.782166 5.977638 7.657139 8.284329 7.358337 0.000000 5.774852 8.190641 3.730674 7.925484 8.859057 4.931309 5.756652 7.787545 5.261773 7.316188 7.145688 3.157245 3.692715 7.124901 7.383029 6.270203 6.130014 5.769581 6.899711 4.743743 3.979757 4.753809 5.495039 6.097090 4.594401 3.225218 2.287456 3.608387 7.371244 7.331278 6.454606 8.355762 9.024094 8.000094 0.965022 0.000000 5.910855 7.845813 2.282023 7.787333 8.708262 3.667656 4.470237 7.468569 3.959728 6.964487 6.985993 1.759555 2.279711 7.281133 7.448848 6.551232 4.891293 4.694251 5.714044 5.304582 4.430147 5.570779 4.830398 5.552222 4.070943 3.144948 2.232913 3.284371 6.740597 6.773862 5.824205 7.271433 7.954283 7.058507 0.985715 1.549771 0.000000 2.785838 5.053782 5.173653 3.711317 4.561680 2.749777 3.405841 3.258220 2.833872 4.110590 4.048832 4.458005 3.739382 4.303192 4.000002 3.949017 3.575071 3.354741 3.645255 3.707167 3.263354 4.584674 3.705595 3.677448 3.238790 2.733246 3.216822 1.753246 2.735134 3.101493 1.752534 4.245752 5.014030 3.611902 4.511581 4.877534 4.317174 0.000000 1.864289 5.497353 5.721362 3.324427 4.157445 3.428248 3.997201 3.110978 3.694482 4.564883 4.304433 4.908146 4.274855 4.158490 3.750834 3.731020 4.549061 4.324472 4.578324 3.354269 3.131870 4.205246 4.516370 4.401194 3.963266 3.103711 3.567206 2.197224 3.148772 3.571323 2.252780 4.989417 5.763853 4.280666 4.821369 5.005022 4.688978 0.979628 0.000000 0.977153 5.494062 7.846435 1.859663 2.573726 5.543751 6.015818 2.333892 5.733748 4.724741 4.121062 7.004871 6.425996 3.241288 2.538175 2.997823 6.310594 5.963346 6.147375 3.174474 3.576862 3.957624 5.773437 5.330762 5.287701 4.436044 5.094206 3.785390 3.566906 3.895350 3.147009 6.078144 6.703676 5.178658 6.510377 6.543261 6.577865 2.945703 2.165744 0.000000 3.450870 5.804476 4.459777 4.529648 5.314647 1.841211 2.466988 4.022924 2.138002 4.877815 4.929497 3.759184 2.954411 5.278086 4.966032 4.907849 3.285264 3.307369 3.432740 4.508720 3.981100 5.324978 4.052426 4.206609 3.623038 3.171002 3.402275 2.218613 3.297599 3.772710 2.339549 4.186484 5.043067 3.744637 4.368456 4.761779 3.966923 0.977892 1.602181 3.712797 0.000000 0.977346 5.727110 7.205518 3.149845 3.966219 5.469013 6.114890 3.528363 5.705970 4.888309 4.214830 6.337961 5.942030 3.221791 2.947005 2.541993 6.352394 5.885043 6.423398 1.870789 2.317101 2.565218 5.438988 5.152859 4.744303 3.481656 4.032099 3.061097 4.369040 4.485460 3.742396 6.768397 7.404604 5.921338 5.376667 5.297266 5.601099 2.938743 2.176987 1.544084 3.701128 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4991,-1.9856,-2.2341;2.8956,1.3545,2.6061;-5.3086,-.2324,-.3654;3.4868,-.0828,-1.6021;4.2552,.2421,-2.0867;-2.6496,1.126,-1.4599;-2.8838,1.754,-2.1545;2.9631,.7073,-1.3403;-2.3826,1.6743,-.6765;2.2696,.9381,2.0012;2.6868,.0907,1.7088;-4.5962,-.7011,-.8173;-3.9324,-.0095,-1.0413;3.3718,-1.3234,.9237;3.5292,-.9487,.0343;2.6714,-1.9938,.7854;-1.8142,2.5443,.6943;-1.3331,1.9394,1.3034;-1.1243,3.1388,.3311;1.2994,-3.1161,.3593;.476,-2.6888,.6943;1.263,-4.0396,.6359;-.5053,.8225,2.4523;.4634,.912,2.3515;-.6957,-.0594,2.0685;-.8324,-1.5684,1.0626;-1.7467,-1.9254,.9876;-.6832,-1.0369,.246;1.7257,1.8015,-.5852;1.9428,1.6186,.354;.9875,1.1787,-.7857;.2161,4.1023,-.4496;.6148,4.6988,.1958;.8343,3.3379,-.5099;-3.4145,-2.5074,.8779;-3.4375,-3.3609,.4281;-3.8579,-1.8785,.2619;-.1945,-.0682,-1.1313;.2265,-.7203,-1.7289;2.2537,-1.3757,-2.1182;-1.0298,.253,-1.5255;1.4585,-2.4837,-1.3942; 0.3508732 0.2653229 0.2081616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.19D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 867 867 867 867 867 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75369981597 -1070.77988002964 -0.026180213666 -1070.77998462854 -0.000104598909 -1070.78000391726 -0.000019288712 -1070.78001420417 -0.000010286913 -1070.78001428100 -0.000000076828 -1070.78001429986 -0.000000018867 -1070.78001430030 -0.000000000438 -1070.78001430 8 1.066994899353e+03 -5.076300918353e+03 1.666319967132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.89598 1.90407 1.92146 1.94354 1.95756 1.99410 2.01186 2.01872 2.07076 2.08303 2.09553 2.10401 2.12810 2.15292 2.18479 2.19297 2.21339 2.22387 2.22793 2.24122 2.25012 2.26252 2.28057 2.29188 2.30318 2.32696 2.33378 2.33928 2.37220 2.38665 2.39369 2.40827 2.69752 2.71440 2.73290 2.73582 2.74996 2.75485 2.76196 2.76396 2.77068 2.78256 2.79932 2.80311 2.81404 2.81751 2.83109 2.83965 2.85591 2.87004 2.89145 2.89431 2.91560 2.96261 2.98741 2.99264 3.00654 3.02805 3.05137 3.10308 3.10716 3.11905 3.13778 3.14829 3.15627 3.16126 3.17767 3.18295 3.18642 3.19917 3.21642 3.22564 3.23711 3.24525 3.25277 3.26483 3.27105 3.27853 3.28438 3.29873 3.30561 3.31240 3.32726 3.33450 3.34095 3.35503 3.36204 3.36231 3.36874 3.38278 3.38756 3.39427 3.40319 3.41009 3.41107 3.42294 3.43296 3.43588 3.43867 3.44371 3.45527 3.46180 3.46222 3.47654 3.48127 3.48851 3.49472 3.50026 3.51055 3.51266 3.52714 3.52881 3.53205 3.53526 3.54539 3.55581 3.56042 3.56863 3.57437 3.57658 3.59003 3.59657 3.60289 3.60537 3.62230 3.62566 3.64055 3.66148 3.73181 3.77575 3.78252 3.80528 3.81859 3.85073 3.86072 3.87367 3.87829 3.88767 3.91639 3.93770 3.97137 4.00218 4.00482 4.00973 4.01266 4.02570 4.02838 4.03405 4.03691 4.05099 4.08356 4.10704 4.13274 4.13972 4.14342 4.15122 4.16781 4.17026 4.17710 4.18221 4.18799 4.19509 4.20073 4.20811 4.23613 4.25129 4.25913 4.26711 4.27920 4.28097 4.30224 4.30755 4.32490 4.33444 4.34135 4.34918 4.35410 4.37143 4.38694 4.39143 4.40616 4.42119 4.43737 4.44915 4.49201 4.56350 4.62786 4.64098 4.64216 4.65449 4.65643 4.66189 4.66272 4.68950 4.73604 4.75358 4.76942 4.77674 4.80769 4.82318 4.83218 4.83984 4.85721 4.86558 4.87640 4.88188 4.89994 4.90445 4.91352 4.91615 4.92318 4.92973 4.94749 5.00836 5.02796 5.04478 5.04980 5.05252 5.05478 5.05914 5.06919 5.07117 5.09178 5.13225 5.14832 5.15612 5.16173 5.16736 5.17933 5.19740 5.20253 5.20840 5.21483 5.22375 5.24045 5.25630 5.25905 5.26832 5.27427 5.27607 5.28340 5.28811 5.29540 5.30793 5.31489 5.31704 5.32006 5.32447 5.32580 5.33561 5.34920 5.35073 5.36519 5.36970 5.37357 5.38436 5.39060 5.39917 5.40143 5.40569 5.40864 5.41266 5.41809 5.42175 5.43091 5.43441 5.43923 5.44696 5.45570 5.45996 5.46699 5.47890 5.48181 5.48717 5.49223 5.49769 5.51230 5.52561 5.54234 5.54924 5.55754 5.56721 5.57156 5.57613 5.57998 5.58396 5.58616 5.58851 5.59495 5.59764 5.60650 5.60727 5.61276 5.62163 5.62683 5.63519 5.64315 5.65427 5.65663 5.66067 5.67347 5.69290 5.70045 5.70565 5.72229 5.73811 5.74552 5.75247 5.77287 5.77352 5.78335 5.79679 5.79992 5.82156 5.82440 5.84773 5.85601 5.86659 5.88331 5.92745 5.93207 5.95156 5.97672 5.99523 5.99858 6.03116 6.93088 6.94633 6.94837 6.95978 6.96590 6.97867 6.98815 6.99389 6.99859 7.00253 7.00598 7.00820 7.01473 7.01928 7.02171 7.03271 7.03831 7.04190 7.05564 7.07722 7.08861 7.09553 7.09812 7.10922 7.13603 7.14228 7.16603 7.22631 14.36369 14.36769 14.37362 14.37951 14.38377 14.38635 14.38841 14.38970 14.39010 14.39788 14.39857 14.39990 14.40287 14.40649 14.40756 14.40963 14.41164 14.41389 14.41754 14.43202 14.43286 14.43580 14.44180 14.44646 14.44918 14.45396 14.45598 14.46402 14.46662 14.46974 14.47623 14.48001 14.48123 14.49191 14.49403 14.49880 14.51608 14.52318 14.53141 14.53759 14.54863 14.56733 14.66287 14.66985 14.67094 14.67665 14.68071 14.68226 14.68684 14.68850 14.69646 14.70229 14.71491 14.73972 14.78045 14.79751 15.03936 15.05026 15.05914 15.06349 15.06500 15.06548 15.06935 15.07067 15.07201 15.07560 15.07830 15.08533 15.09035 15.09399 50.00910 50.01067 50.02232 50.02695 50.03335 50.04419 50.04814 50.05542 50.06428 50.07120 50.09437 50.10777 50.11368 50.13942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.813456 0.303942 0.300763 -0.722776 0.326159 -0.825910 0.293004 0.411839 0.532341 -0.784156 0.474365 -0.821703 0.514670 -0.834395 0.398073 0.420665 -0.885509 0.441416 0.446589 -0.749160 0.455732 0.317170 -0.854156 0.416557 0.432436 -1.052814 0.512581 0.561604 -0.904142 0.436671 0.489523 -0.811222 0.290847 0.504591 -0.801347 0.293913 0.498813 -0.819466 0.412200 0.394040 0.400552 0.399158 -0.00000 3.1032 0.1663 -2.4612 3.9642 -80.3392 -84.9352 -107.9512 13.2584 10.5529 -3.8941 10.7360 6.1400 -16.8760 13.2584 10.5529 -3.8941 0.6860 -82.1420 -19.7757 16.7665 64.9079 -42.4678 36.3603 37.6039 42.4863 23.3073 -2833.0309 -1827.0235 -1229.9179 69.2898 -167.0750 180.2223 47.2320 121.3808 -81.8781 -935.5683 -690.3487 -647.7859 -6.6037 143.1439 32.8659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF358 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7800143 RMSD=7.235e-09 Dipole=0.02182,0.5012242,1.4767268 Quadrupole=3.0387439,-5.2418923,2.2031485,0.0358883,-9.8560071,-13.0448471 PG=C01 [X(H28O14)] 0 2.060893171 1.6838701129 2.0260435207 0 -1.0644082844 -3.489302987 1.9567936863 0 -0.2316808242 2.1184310972 -4.8634301132 0 0.3450476573 0.34001943 3.8206979337 0 0.0782907975 0.5252191251 4.729182279 0 -1.3779915398 2.2005352267 -1.8981675998 0 -2.0355788843 2.9045512059 -1.8378384355 0 -0.4820255598 0.2329754057 3.2997049937 0 -1.8880376675 1.3491939071 -1.870402567 0 -0.713144483 -2.6921562684 1.5416720714 0 0.1614263885 -2.5180925941 1.9688756625 0 0.2879380759 2.3270944359 -4.0774595896 0 -0.3485657788 2.2854068971 -3.3275800709 0 1.6148664515 -1.9442565315 2.7711125972 0 1.2395422472 -1.1761300852 3.2458414632 0 2.2207933977 -1.5501417754 2.1103202456 0 -2.6827667531 -0.170280112 -1.7333228044 0 -2.0287981983 -0.8772542063 -1.5314116668 0 -3.2227111058 -0.0852144226 -0.9193905626 0 3.2149921755 -0.6406585727 0.8823366975 0 2.7251116325 -0.7003675331 0.0283815529 0 4.1367155568 -0.8476146053 0.6865684372 0 -0.8259035433 -2.1852926303 -1.2236730975 0 -0.8345832671 -2.4178612204 -0.2737340689 0 0.0298073672 -1.720919011 -1.3387744808 0 1.5042117027 -0.6605722763 -1.2407544672 0 1.7808911662 -0.2687247989 -2.1003380302 0 0.9732279231 0.0347331593 -0.7865201381 0 -1.6641624943 -0.1138965633 1.9651737043 0 -1.44726289 -1.0625791527 1.8394555102 0 -1.1099335768 0.3491672363 1.2933693106 0 -4.0822260618 0.1592912674 0.6731560488 0 -4.6314570111 -0.6082422611 0.8746521893 0 -3.2691935821 0.0439343842 1.2170374396 0 2.2171380612 0.4173688289 -3.6723225614 0 3.0576793838 0.8867943804 -3.6060076425 0 1.5423006442 1.1172715428 -3.8346936698 0 0.0259305016 1.1249691286 0.207403994 0 0.7010325663 1.5763194343 0.7553018223 0 1.5193892513 1.2954824826 2.7407163931 0 -0.3718660106 1.7606541655 -0.4202381453 0 2.5682101668 0.9289229047 1.6684275765