Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF107 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7381,.7242,-3.5606;-.6391,1.5727,3.152;-1.5149,-2.1949,1.6334;1.4334,-1.8591,-2.4535;2.0564,-1.7164,-1.6933;-.7179,1.8426,-3.3927;-.5419,2.7526,-3.1344;1.7554,-2.6397,-2.9157;.1766,1.4333,-3.4794;-.7905,2.3573,2.5734;-.6574,3.1328,3.1269;-.8209,-2.7197,1.1924;-.9404,-2.5377,.2403;3.0753,-1.2925,-.4263;2.4917,-1.302,.3587;3.1708,-.3443,-.6279;-3.0149,1.2638,1.1742;-2.3558,1.7819,1.6687;-2.5811,1.0877,.3177;1.2551,-1.0146,1.7034;.5358,-1.6603,1.5116;.9761,-.1893,1.2516;-1.0401,-2.0016,-1.4629;-1.6053,-2.4906,-2.0693;-.1359,-2.0109,-1.8615;-1.5368,.6583,-1.1115;-1.418,-.3024,-1.2703;-1.3075,1.1037,-1.9621;-.4242,.0184,3.8971;-1.2399,-.3923,3.5498;.2684,-.3424,3.3188;.5835,1.3385,.4142;-.1867,1.0971,-.1553;.207,1.8646,1.1468;2.8189,1.4642,-1.0966;3.4071,2.1875,-.8595;2.0254,1.558,-.525;-2.6097,-1.0321,2.5155;-2.8281,-.2165,1.9999;1.6144,-.2106,-3.3139;-3.4288,-1.3104,2.9364;2.1725,1.1051,-2.7748; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520707/Gau-1666961.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520707/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF107/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 CONF107 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 R49 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 10 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 22 23 23 23 26 26 26 29 29 30 32 32 32 35 35 35 38 38 9 40 42 10 29 12 38 5 8 25 40 14 7 9 28 11 18 34 13 21 23 15 16 20 35 18 19 39 26 21 22 32 24 25 27 27 28 33 30 31 38 33 34 37 36 37 42 39 41 1.717 0.9747 0.9753 0.9865 1.737 0.9754 1.8246 0.9932 0.9627 1.6841 1.8682 1.6801 0.9622 0.9875 1.7147 0.9621 1.8973 1.8091 0.9767 1.7507 1.7883 0.9782 0.974 1.8493 1.9011 0.9733 0.9761 1.7053 1.8214 0.9854 0.9814 1.7859 0.9624 0.9882 1.7513 0.981 0.9872 1.7116 0.9772 0.9717 1.8318 0.9878 0.9774 1.7347 0.962 0.9825 1.8339 0.9893 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 40 5 5 5 8 8 25 7 7 9 2 2 2 11 11 18 3 3 13 5 5 15 14 18 18 19 10 15 15 21 13 13 13 24 24 25 19 19 19 27 27 28 2 2 30 22 22 22 33 33 34 10 16 16 16 36 36 37 3 3 3 30 30 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 40 42 42 8 25 40 25 40 40 9 28 28 11 18 34 18 34 34 13 21 21 15 16 16 35 19 39 39 17 21 22 22 24 25 27 25 27 27 27 28 33 28 33 33 30 31 31 33 34 37 34 37 37 32 36 37 42 37 42 42 30 39 41 39 41 41 105.5864 101.8653 103.1295 105.9101 109.1715 99.4929 114.0413 117.5154 109.3755 104.4662 104.2654 101.8957 106.4106 99.5012 99.2807 129.2682 126.6467 89.7894 104.683 98.2444 99.1905 103.9412 98.5684 103.5362 163.5146 103.9426 98.1576 102.6847 164.2268 104.1648 89.2022 104.7117 118.7189 109.2819 101.4278 106.1649 115.8244 104.532 115.2955 134.6598 87.3319 105.9238 104.2371 100.5159 96.912 99.5051 103.1453 103.4511 101.1632 100.3358 105.2722 111.5231 131.1388 161.8165 122.7784 95.5603 96.001 106.1809 126.038 105.4483 92.687 113.9477 122.5546 99.8684 119.3861 106.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 12 4 1 12 14 17 12 20 4 23 6 29 26 32 17 1 1 10 12 4 1 12 14 17 12 20 4 23 6 29 26 32 17 1 1 2 3 5 9 13 15 19 21 22 25 27 28 30 33 37 39 40 42 2 3 5 9 13 15 19 21 22 25 27 28 30 33 37 39 40 42 29 38 14 6 23 20 26 20 32 23 26 26 38 32 35 38 4 35 29 38 14 6 23 20 26 20 32 23 26 26 38 32 35 38 4 35 4 6 3 2 10 6 3 1 2 6 1 4 1 1 4 2 2 3 4 6 3 2 10 6 3 1 2 6 1 4 1 1 4 2 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0628 180.1753 177.6842 173.3411 169.8152 173.1509 179.9726 181.8915 175.9601 177.3086 175.0239 166.5112 181.0869 167.5763 173.0365 168.4636 167.0109 184.8369 188.2656 186.3784 179.7608 176.1597 184.7128 186.8022 175.9417 176.4808 185.1072 185.5974 175.5224 182.0162 180.7852 183.9686 181.7477 185.6336 174.953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 9 9 9 42 42 42 40 40 42 42 9 9 9 40 40 40 8 8 25 25 40 40 5 5 5 8 8 8 40 40 40 7 7 7 9 9 9 11 11 18 18 34 34 3 3 13 13 3 3 3 21 21 21 13 13 13 21 21 21 2 11 34 2 11 18 5 5 16 16 5 15 14 14 14 19 39 18 18 18 39 39 39 18 18 18 19 19 19 15 15 15 21 21 21 13 13 13 24 24 24 25 25 25 19 19 19 27 27 27 28 28 28 2 2 2 31 31 31 22 33 37 22 22 22 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 18 18 18 34 34 34 20 20 20 20 16 16 35 35 35 18 18 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 35 35 35 5 8 25 5 8 25 7 28 7 28 16 36 37 16 36 37 15 16 15 16 15 16 13 24 27 13 24 27 13 24 27 19 27 33 19 27 33 30 31 30 31 30 31 15 22 15 22 24 25 27 24 25 27 30 39 41 30 39 41 17 17 17 32 32 32 21 22 21 22 35 35 36 37 42 10 10 27 28 33 27 28 33 3 30 41 3 30 41 33 34 37 33 34 37 19 28 33 19 28 33 19 28 33 22 34 37 22 34 37 22 34 37 3 39 41 3 39 41 10 10 10 16 36 42 16 36 42 16 36 42 -117.8488 129.6273 -5.3442 -14.0754 -126.5993 98.4292 148.5554 40.7622 41.4383 -66.3549 123.6259 -97.9483 27.4168 16.6702 155.0959 -79.5389 -122.8909 131.4479 2.3619 -103.2992 115.2089 9.5478 -25.0766 -156.2721 81.0243 93.6483 -37.5472 -160.2507 -131.6763 97.1282 -25.5754 39.572 -160.7549 -53.9883 147.2625 -53.0644 53.7022 133.3589 -122.7764 -3.3014 100.5633 -93.4495 10.4152 -153.6096 -60.7203 -47.4642 45.4251 -91.1216 145.9001 37.0852 169.2233 46.245 -62.5699 -126.8202 -26.0902 106.2403 -26.5329 74.1971 -153.4724 -47.7381 -168.1908 51.6372 49.3109 167.8891 -50.2827 31.3332 -72.6644 131.6604 27.6628 44.2534 -62.4179 158.3526 45.0429 -61.1777 -61.6164 43.7002 120.1 -82.62 16.9348 20.1685 177.4485 -82.9968 -98.7806 -3.4726 120.4511 6.8898 102.1978 -133.8785 94.4633 -156.2037 -20.6952 -9.5697 99.7632 -124.7282 -35.2945 161.0614 56.7131 95.2805 -68.3636 -172.7119 -148.0911 48.2649 -56.0835 88.3164 -17.1087 -164.7018 -27.0194 -132.4445 79.9624 -136.707 117.8679 -29.7252 115.9151 1.708 -113.1408 16.1321 -98.0751 147.0761 -49.3195 58.1179 -163.852 13.0799 -112.3058 108.8615 -93.8698 140.7445 1.9119 126.7359 1.3503 -137.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1302.6491933685 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= 1.30D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00116 0.00308 0.00340 0.00345 0.00366 0.00424 0.00465 0.00519 0.00545 0.00614 0.00631 0.00750 0.00844 0.01017 0.01143 0.01157 0.01286 0.01395 0.01443 0.01693 0.01831 0.01954 0.02127 0.02498 0.02526 0.02655 0.02748 0.03030 0.03254 0.03384 0.03453 0.03474 0.03602 0.03682 0.03718 0.03972 0.04143 0.04220 0.04246 0.04323 0.04435 0.04546 0.04569 0.04643 0.04845 0.04928 0.04987 0.05103 0.05199 0.05262 0.05316 0.05344 0.05433 0.05535 0.05594 0.05644 0.05718 0.05813 0.05841 0.05989 0.06116 0.06148 0.06319 0.06333 0.06432 0.06487 0.06594 0.06639 0.06675 0.06791 0.06867 0.06926 0.07049 0.07201 0.07221 0.07315 0.07478 0.07626 0.07666 0.07830 0.08029 0.08195 0.08470 0.08871 0.09215 0.09397 0.10160 0.10582 0.11923 0.12574 0.14030 0.37801 0.38944 0.40687 0.40820 0.42844 0.43919 0.46742 0.47150 0.47447 0.47644 0.48246 0.48394 0.48816 0.49003 0.49588 0.50379 0.50577 0.50696 0.51368 0.51559 0.51910 0.52486 0.54921 0.54970 0.55030 0.55040 0.55051 0.55468 -8.12118619e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.30909 1.84911 1.85084 1.86459 3.36242 1.84981 3.44556 1.87266 1.82412 3.29218 3.49959 3.27914 1.82394 1.86719 3.36394 1.82300 3.52207 3.44052 1.85036 3.36508 3.40990 1.85363 1.84793 3.49548 3.53029 1.84629 1.85033 3.30997 3.42549 1.86251 1.85913 3.39228 1.82368 1.86443 3.37598 1.85531 1.85919 3.33299 1.85036 1.84629 3.48345 1.86255 1.84926 3.31119 1.82319 1.86059 3.44186 1.86816 1.82315 1.88373 1.83919 1.80851 1.85491 1.92222 1.69752 2.03637 2.07605 1.84460 1.83532 1.93001 1.72676 1.86525 1.79519 1.73889 2.27243 2.24396 1.44988 1.84300 1.74611 1.76011 1.83733 1.74370 1.80719 2.88720 1.82862 1.70788 1.80237 2.91404 1.82026 1.55814 1.82419 2.09200 1.94009 1.65922 1.85623 2.04976 1.85211 2.07531 2.30212 1.42289 1.84417 1.86479 1.79770 1.69088 1.74550 1.80845 1.79572 1.76891 1.69394 1.84710 1.95160 2.31737 2.86627 2.20418 1.70901 1.59879 1.85918 2.17125 1.85201 1.55348 1.94125 2.12125 1.77794 2.17582 1.85894 2.92801 3.13775 3.12440 3.10045 3.06984 2.96029 3.03082 3.15842 3.14694 3.06650 3.08629 3.01669 2.92532 3.14775 2.88034 2.99053 2.96612 2.98396 3.25640 3.28973 3.29724 3.19828 3.03389 3.23105 3.21089 3.04749 3.12795 3.25977 3.21762 3.09370 3.21435 3.16469 3.17692 3.22293 3.24510 3.07327 -2.13135 2.20114 -0.17565 -0.23589 -2.18659 1.71981 2.83175 0.84266 0.91786 -1.07123 2.21427 -1.67476 0.50599 0.27541 2.66956 -1.43288 -2.18257 2.24968 0.08962 -1.76131 1.96521 0.11427 -0.38421 -2.73256 1.35615 1.73947 -0.60887 -2.80335 -2.17615 1.75869 -0.43579 0.51680 -2.94571 -1.02468 2.42012 -1.04239 0.87865 2.29114 -2.17283 -0.16206 1.65715 -1.61698 0.20223 -2.67346 -1.04816 -0.79246 0.83283 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0.00043 0.00009 0.00014 0.00024 -0.00010 -0.00005 0.00027 -0.00008 -0.00002 0.00012 0.00005 0.00016 0.00000 -0.00007 0.00004 0.00017 0.00009 0.00020 0.00020 0.00021 0.00054 0.00000 0.00002 0.00034 -0.00024 -0.00010 -0.00011 0.00001 -0.00035 0.00008 -0.00009 -0.00044 -0.00002 -0.00017 -0.00052 -0.00010 3.30898 1.84914 1.85082 1.86460 3.36210 1.84979 3.44591 1.87273 1.82413 3.29191 3.49926 3.27852 1.82394 1.86720 3.36383 1.82300 3.52220 3.44067 1.85038 3.36512 3.40971 1.85362 1.84793 3.49555 3.53024 1.84628 1.85032 3.30999 3.42577 1.86250 1.85915 3.39235 1.82368 1.86446 3.37602 1.85531 1.85920 3.33277 1.85039 1.84633 3.48326 1.86256 1.84925 3.31106 1.82319 1.86061 3.44230 1.86816 1.82315 1.88392 1.83921 1.80844 1.85484 1.92246 1.69761 2.03624 2.07597 1.84463 1.83535 1.92977 1.72666 1.86524 1.79511 1.73874 2.27277 2.24390 1.44971 1.84301 1.74614 1.75999 1.83731 1.74341 1.80710 2.88741 1.82860 1.70799 1.80243 2.91394 1.82052 1.55821 1.82422 2.09177 1.94020 1.65944 1.85628 2.04971 1.85205 2.07546 2.30218 1.42274 1.84409 1.86460 1.79771 1.69107 1.74567 1.80841 1.79583 1.76891 1.69391 1.84717 1.95164 2.31722 2.86649 2.20445 1.70913 1.59885 1.85918 2.17094 1.85192 1.55354 1.94123 2.12149 1.77779 2.17568 1.85891 2.92795 3.13756 3.12430 3.10044 3.06981 2.96003 3.03072 3.15851 3.14691 3.06646 3.08646 3.01681 2.92536 3.14768 2.88030 2.99060 2.96600 2.98376 3.25636 3.28982 3.29696 3.19830 3.03365 3.23092 3.21081 3.04754 3.12810 3.25975 3.21771 3.09389 3.21443 3.16466 3.17706 3.22277 3.24508 3.07321 -2.13143 2.20109 -0.17545 -0.23596 -2.18662 1.72002 2.83139 0.84259 0.91750 -1.07130 2.21438 -1.67442 0.50597 0.27537 2.66976 -1.43304 -2.18244 2.24998 0.08959 -1.76117 1.96534 0.11458 -0.38440 -2.73258 1.35622 1.73933 -0.60886 -2.80324 -2.17652 1.75848 -0.43591 0.51672 -2.94553 -1.02468 2.42000 -1.04225 0.87861 2.29152 -2.17246 -0.16210 1.65712 -1.61683 0.20239 -2.67365 -1.04819 -0.79266 0.83280 -1.55144 2.55020 0.65359 2.94290 0.76136 -1.13526 -2.26947 -0.50270 1.74689 -0.47066 1.29610 -2.73749 -0.51501 -2.70794 1.20126 0.67798 2.78588 -1.10095 0.45275 -1.35865 2.23134 0.41994 0.99511 -0.89822 2.68331 0.63609 -1.22280 -1.31132 0.53918 2.02557 -1.50083 0.21434 0.27471 3.03150 -1.53652 -1.70482 -0.11529 2.18100 0.15037 1.73990 -2.24700 1.62230 -2.75062 -0.37339 -0.20223 1.70803 -2.19793 -0.54263 2.87492 0.99020 1.69168 -1.17396 -3.05868 -2.51939 0.89816 -0.98656 1.62960 -0.21488 -2.85871 -0.42546 -2.26994 1.36942 -2.36387 2.07483 -0.56900 2.04850 0.10958 -1.97190 0.29797 -1.64095 2.56075 -0.69015 1.17854 -2.62525 0.25360 -2.04036 1.85395 -1.57820 2.41103 0.02215 2.20124 -0.09271 -2.48159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000879 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.999413e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 10 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 22 23 23 23 26 26 26 29 29 30 32 32 32 35 35 35 38 38 9 40 42 10 29 12 38 5 8 25 40 14 7 9 28 11 18 34 13 21 23 15 16 20 35 18 19 39 26 21 22 32 24 25 27 27 28 33 30 31 38 33 34 37 36 37 42 39 41 1.7511 0.9785 0.9794 0.9867 1.7793 0.9789 1.8233 0.991 0.9653 1.7421 1.8519 1.7352 0.9652 0.9881 1.7801 0.9647 1.8638 1.8206 0.9792 1.7807 1.8044 0.9809 0.9779 1.8497 1.8681 0.977 0.9792 1.7516 1.8127 0.9856 0.9838 1.7951 0.9651 0.9866 1.7865 0.9818 0.9838 1.7637 0.9792 0.977 1.8434 0.9856 0.9786 1.7522 0.9648 0.9846 1.8214 0.9886 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 40 5 5 5 8 8 25 7 7 9 2 2 2 11 11 18 3 3 13 5 5 15 14 18 18 19 10 15 15 21 13 13 13 24 24 25 19 19 19 27 27 28 2 2 30 22 22 22 33 33 34 10 16 16 16 36 36 37 3 3 3 30 30 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 40 42 42 8 25 40 25 40 40 9 28 28 11 18 34 18 34 34 13 21 21 15 16 16 35 19 39 39 17 21 22 22 24 25 27 25 27 27 27 28 33 28 33 33 30 31 31 33 34 37 34 37 37 32 36 37 42 37 42 42 30 39 41 39 41 41 107.9296 105.378 103.6201 106.2783 110.1353 97.2605 116.6756 118.9491 105.6878 105.1558 110.5813 98.9362 106.8708 102.8568 99.6309 130.2004 128.5693 83.0717 105.5964 100.0445 100.847 105.2711 99.9069 103.5441 165.4242 104.7723 97.8541 103.268 166.9623 104.2931 89.2749 104.5182 119.863 111.159 95.0662 106.3541 117.4425 106.1183 118.9068 131.9016 81.5255 105.6631 106.8447 103.0006 96.8805 100.0096 103.6166 102.8875 101.351 97.0553 105.8308 111.8184 132.7757 164.2254 126.2904 97.9193 91.6039 106.5234 124.4033 106.1126 89.0079 111.2254 121.5387 101.8686 124.6651 106.5097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 12 4 1 12 14 17 12 20 4 23 6 29 26 32 17 1 1 10 12 4 1 12 14 17 12 20 4 23 6 29 26 32 17 1 2 3 5 9 13 15 19 21 22 25 27 28 30 33 37 39 40 42 2 3 5 9 13 15 19 21 22 25 27 28 30 33 37 39 40 29 38 14 6 23 20 26 20 32 23 26 26 38 32 35 38 4 35 29 38 14 6 23 20 26 20 32 23 26 26 38 32 35 38 4 4 6 3 2 10 6 3 1 2 6 1 4 1 1 4 2 2 3 4 6 3 2 10 6 3 1 2 6 1 4 1 1 4 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7797 179.0152 177.6428 175.8887 169.6119 173.6534 180.9643 180.3065 175.6977 176.8315 172.8435 167.6086 180.3529 165.0315 171.3448 169.9461 170.9681 186.5783 188.4874 188.9177 183.2478 173.8291 185.1253 183.9705 174.6081 179.2182 186.771 184.3562 177.2561 184.1688 181.3232 182.024 184.6604 185.9307 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 9 9 9 42 42 42 40 40 42 42 9 9 9 40 40 40 8 8 25 25 40 40 5 5 5 8 8 8 40 40 40 7 7 7 9 9 9 11 11 18 18 34 34 3 3 13 13 3 3 3 21 21 21 13 13 13 21 21 21 2 11 34 2 11 18 5 5 16 16 5 15 14 14 14 19 39 18 18 18 39 39 39 18 18 18 19 19 19 15 15 15 21 21 21 13 13 13 24 24 24 25 25 25 19 19 19 27 27 27 28 28 28 2 2 2 31 31 31 22 33 37 22 22 22 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 18 18 18 34 34 34 20 20 20 20 16 16 35 35 35 18 18 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 35 35 5 8 25 5 8 25 7 28 7 28 16 36 37 16 36 37 15 16 15 16 15 16 13 24 27 13 24 27 13 24 27 19 27 33 19 27 33 30 31 30 31 30 31 15 22 15 22 24 25 27 24 25 27 30 39 41 30 39 41 17 17 17 32 32 32 21 22 21 22 35 35 36 37 42 10 10 27 28 33 27 28 33 3 30 41 3 30 41 33 34 37 33 34 37 19 28 33 19 28 33 19 28 33 22 34 37 22 34 37 22 34 37 3 39 41 3 39 41 10 10 10 16 36 42 16 36 42 16 36 -122.1173 126.116 -10.0638 -13.5157 -125.2824 98.5378 162.2475 48.2811 52.5897 -61.3767 126.8684 -95.9566 28.991 15.7796 152.9546 -82.0979 -125.0523 128.897 5.135 -100.9158 112.598 6.5472 -22.0137 -156.564 77.7018 99.6644 -34.8858 -160.62 -124.6842 100.7656 -24.9687 29.6105 -168.777 -58.7096 138.6629 -59.7246 50.3428 131.2729 -124.4939 -9.2855 94.9478 -92.6463 11.587 -153.1777 -60.0552 -45.4046 47.7179 -88.8821 146.121 37.4548 168.6228 43.6259 -65.0403 -130.0425 -28.806 100.0779 -26.969 74.2675 -156.8486 -29.5251 -155.1599 68.8198 38.8429 159.6273 -63.0883 25.9339 -77.8499 127.8614 24.0776 57.0226 -51.4647 153.7366 36.4531 -70.0581 -75.1081 30.9119 116.0604 -86.0098 12.2685 15.7509 173.6807 -88.0411 -97.6722 -6.6009 124.9846 8.6207 99.6921 -128.7225 92.9375 -157.6183 -21.4037 -11.5835 97.8607 -125.9247 -31.1149 164.7157 56.7261 96.9122 -67.2571 -175.2467 -144.3657 51.4649 -56.5247 93.3621 -12.3145 -163.8008 -24.3772 -130.0538 78.4599 -135.4495 118.8739 -32.6124 117.359 6.2661 -113.0126 17.0723 -94.0207 146.7006 -39.5293 67.5309 -150.4091 14.5297 -116.8841 106.219 -90.4193 138.167 1.27 126.1315 -5.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0460973118 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 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0.4056762 0.2458347 0.2356249 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= 490 490 490 490 490 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= 1.52D-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= 490 489 489 489 490 MxSgAt= 42 MxSgA2= 42. 1 2.72684136e-01 1.29465329e+00 1.52929743e-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 -0.000344933 0.000986598 -0.003185298 0.000438050 -0.000704807 0.001219811 -0.002337969 0.001621657 0.001930167 -0.000321637 0.001712598 -0.001155646 0.000580055 -0.000154710 0.000107243 -0.002349184 -0.000640200 -0.001691969 0.000006170 0.003655308 0.000229067 0.000711378 -0.002202099 -0.001587102 0.001644644 -0.000699754 -0.000483087 -0.001299221 0.000267800 -0.001965408 0.000179766 0.002352454 0.001240045 0.001328618 -0.002435405 0.001541700 -0.000383501 0.000298797 -0.003173417 0.001885266 -0.001753785 -0.000253790 -0.001589048 -0.000146455 0.002838407 0.000355739 0.003326733 -0.001122888 -0.002361045 0.000188052 0.000213362 0.002369645 0.001895039 0.001587397 0.001547175 -0.000328797 -0.003183164 0.001463844 -0.000734153 0.001653396 -0.000137073 -0.000358898 0.000325831 0.000078780 0.001844290 -0.000904453 -0.000936619 0.000113602 0.002047355 -0.001860218 -0.001449802 -0.001565164 0.001263257 -0.000042656 -0.000832116 -0.001851392 0.001137198 0.000928295 -0.000003281 -0.001594376 -0.000431012 -0.000407674 -0.000404155 0.000175961 0.000431452 0.001231705 0.002449145 -0.002551481 -0.001585758 -0.001045282 0.002950544 -0.001763892 -0.002152562 0.001504691 0.000031328 -0.000378509 -0.000783125 -0.000155737 -0.000068758 -0.001031040 0.000658605 0.001023471 0.001070316 -0.002444219 -0.002345179 0.001913793 0.002181695 0.000367524 -0.001980566 0.000133527 0.002305098 0.002457160 -0.001071143 0.000436489 -0.000752909 0.000715792 -0.000219849 -0.000413397 -0.003557313 0.000980816 -0.002416365 -0.001246742 0.001219837 0.001931332 0.001122079 0.002924232 0.003655308 0.001556653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74825747163 -1070.74825817804 -0.000000706410 -1070.74825817588 0.000000002162 -1070.74825818794 -0.000000012059 -1070.74825818801 -0.000000000074 -1070.74825819 5 1.067091046275e+03 -5.119157315295e+03 1.687163041045e+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) PT29204.500S Tue Nov 5 02:41:46 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 -0.724899 0.412892 0.384378 -0.767636 0.440189 -0.754850 0.308449 0.337662 0.431195 -0.790854 0.361246 -0.775123 0.392354 -0.754723 0.399030 0.357812 -0.723181 0.363381 0.383059 -0.850491 0.417830 0.411232 -0.771926 0.345095 0.434104 -0.900539 0.418909 0.471473 -0.740653 0.386844 0.362341 -0.817348 0.423920 0.419388 -0.746090 0.348659 0.397176 -0.782562 0.419144 0.356152 0.347516 0.369444 -0.00000 -19.13045 -19.13016 -19.12926 -19.12908 -19.12785 -19.12125 -19.11915 -19.11707 -19.11670 -19.11585 -19.11538 -19.11377 -19.11306 -19.11113 -1.03022 -1.02544 -1.02191 -1.01736 -1.01612 -1.01397 -1.00985 -1.00788 -1.00160 -1.00032 -0.99712 -0.99349 -0.99186 -0.98584 -0.54836 -0.54415 -0.54169 -0.53801 -0.53666 -0.53294 -0.52853 -0.52811 -0.52665 -0.52534 -0.52390 -0.52180 -0.52070 -0.51781 -0.44806 -0.43822 -0.43375 -0.41852 -0.41477 -0.40606 -0.40361 -0.40248 -0.39641 -0.38916 -0.38428 -0.37998 -0.37428 -0.36312 -0.33188 -0.33064 -0.32875 -0.32729 -0.32576 -0.32414 -0.32072 -0.32002 -0.31900 -0.31865 -0.31709 -0.31459 -0.31355 -0.31233 -0.00020 0.02674 0.03727 0.04345 0.05747 0.06688 0.06970 0.07948 0.09324 0.09816 0.10367 0.10585 0.11240 0.11721 0.11764 0.11944 0.13296 0.13704 0.13977 0.14829 0.15299 0.15538 0.15664 0.15835 0.16553 0.17217 0.17820 0.18306 0.18861 0.19275 0.19504 0.20118 0.20456 0.20678 0.21122 0.21738 0.22031 0.22440 0.22571 0.23394 0.23727 0.24338 0.24452 0.24888 0.25019 0.25711 0.26229 0.26361 0.26562 0.26962 0.27266 0.27545 0.27819 0.27892 0.28345 0.28749 0.29032 0.29281 0.29521 0.29636 0.29700 0.29896 0.30069 0.30653 0.31243 0.32118 0.32648 0.34340 0.35577 0.37270 0.38813 0.41643 0.43064 0.43978 0.44434 0.45438 0.47122 0.47338 0.47385 0.48192 0.50330 0.50707 0.51175 0.52252 0.52888 0.53454 0.54416 0.54863 0.55422 0.56554 0.56650 0.57061 0.57682 0.59354 0.59629 0.60136 0.60451 0.61263 0.62359 0.62807 0.63742 0.64521 0.64861 0.65949 0.66625 0.67540 0.67949 0.69039 0.69942 0.70529 0.71863 0.72832 0.94366 0.95302 0.95756 0.96099 0.97095 0.98100 0.98614 0.99572 0.99928 1.00688 1.01335 1.01851 1.02244 1.02976 1.04070 1.04348 1.04532 1.05038 1.05266 1.05663 1.06416 1.06923 1.07612 1.07828 1.08479 1.09050 1.09900 1.10106 1.10786 1.11599 1.11808 1.12242 1.12938 1.13218 1.13576 1.14305 1.15403 1.16574 1.16912 1.17513 1.18314 1.20491 1.25128 1.25502 1.26883 1.28703 1.28917 1.29827 1.30204 1.30749 1.30992 1.31963 1.32172 1.32691 1.33603 1.33939 1.33999 1.35729 1.36631 1.37584 1.38234 1.39396 1.40438 1.41127 1.41722 1.42369 1.43399 1.43787 1.43907 1.44970 1.46079 1.46943 1.48158 1.48549 1.50168 1.51317 1.51959 1.53037 1.53906 1.55472 1.56128 1.57020 1.57697 1.58362 1.60025 1.60435 1.61437 1.62611 1.63053 1.64032 1.65506 1.66147 1.67834 1.68709 1.69015 1.70748 1.71184 1.72104 1.74098 1.74745 1.75623 1.76593 1.77399 1.78264 1.79767 1.80565 1.81956 1.82209 1.83096 1.83845 1.86468 1.86766 2.03088 2.03517 2.04774 2.04958 2.05417 2.06344 2.17031 2.20936 2.21843 2.25688 2.27797 2.29059 2.30574 2.32067 2.32938 2.33264 2.35359 2.35965 2.36949 2.38123 2.39140 2.40065 2.42262 2.42775 2.44697 2.45790 2.47274 2.48924 2.52388 2.55343 2.56128 2.57575 2.59641 2.61246 2.68168 2.68841 2.69479 2.70267 2.71099 2.71775 2.73354 2.73634 2.74848 2.75311 2.77392 2.78204 2.80057 2.81011 2.82414 2.82999 2.84979 2.86020 2.87058 2.87234 2.89871 2.91891 3.07257 3.07748 3.08003 3.08278 3.08908 3.09912 3.10190 3.10399 3.10979 3.11466 3.11693 3.12241 3.12371 3.12811 3.14051 3.14482 3.14619 3.15163 3.15535 3.16089 3.16730 3.17123 3.17813 3.18235 3.19085 3.20142 3.21114 3.22025 3.29907 3.30374 3.30743 3.31346 3.31955 3.32706 3.33079 3.33714 3.35465 3.36158 3.36761 3.37662 3.38620 3.41431 3.68443 3.69253 3.70519 3.70776 3.72161 3.72556 3.73168 3.73376 3.73774 3.75701 3.75908 3.78893 3.79513 3.84456 3.90420 3.91664 3.92056 3.92725 3.93022 3.93349 3.94152 3.94895 3.95275 3.95652 3.96118 3.97220 3.98339 4.00301 5.01098 5.01599 5.02140 5.02420 5.03341 5.03591 5.04182 5.04640 5.05112 5.05836 5.06980 5.10012 5.13957 5.20223 5.36743 5.39449 5.39619 5.41337 5.43869 5.44103 5.45193 5.46400 5.47239 5.48746 5.49371 5.52806 5.53148 5.58326 5.65173 5.65800 5.66241 5.67312 5.67712 5.68459 5.68687 5.70950 5.72289 5.74139 5.75896 5.77709 5.78303 5.81909 49.88102 49.91059 49.91442 49.92044 49.92480 49.92823 49.93045 49.93569 49.93940 49.95093 49.95962 49.96743 49.97152 49.99483 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 -0.739265 0.403573 0.385116 -0.755343 0.423225 -0.748552 0.312986 0.340983 0.417911 -0.786174 0.368181 -0.780262 0.395218 -0.764744 0.402507 0.360938 -0.736317 0.369045 0.390079 -0.833930 0.407735 0.409799 -0.756957 0.346209 0.417925 -0.864444 0.408836 0.452725 -0.747966 0.380367 0.372207 -0.809478 0.402360 0.427612 -0.742112 0.357136 0.389070 -0.771968 0.405097 0.361808 0.353551 0.375312 -0.00000 3.82850292e-01 1.41564011e+00 1.79742698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9731 3.5982 0.4569 3.7554 -102.8514 -119.0847 -69.9941 -14.7674 -1.8754 21.9880 -5.5413 -21.7746 27.3160 -14.7674 -1.8754 21.9880 -73.6663 49.6890 13.2847 40.7993 -9.9890 -34.4061 17.1775 23.7096 22.8117 18.9262 -3655.6941 -1764.4346 -930.3329 -333.6798 99.8969 48.0256 178.0713 -16.5972 100.9848 -943.9085 -568.0128 -570.6574 236.6124 -66.1671 -113.7097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7482582 8.816E-9 1.024E-5 -3.5264114,14.7676213,-11.2412099,13.750875,-5.7053855,18.3139417 C01 [X(H28O14)] -0.4574 1.2031164 -0.7254067 -0.000000496 0.000002704 0.000002281 -0.000009204 -0.000014765 0.000003700 0.000006337 -0.000000118 0.000000244 -0.000009429 0.000013376 0.000004892 0.000008493 -0.000000033 -0.000000610 0.000021873 0.000009554 -0.000003070 -0.000004948 0.000002398 0.000006724 0.000000042 0.000003762 -0.000006160 -0.000015504 0.000013292 0.000001476 0.000004942 0.000023303 0.000019458 0.000015119 -0.000010165 0.000008941 -0.000010941 0.000000108 -0.000003957 -0.000001628 -0.000002790 -0.000005697 0.000014255 -0.000015102 -0.000003995 0.000007005 0.000009812 -0.000004885 -0.000033645 -0.000009606 -0.000001339 -0.000004553 -0.000002559 0.000011104 0.000006472 -0.000011781 -0.000023111 -0.000001121 0.000007085 0.000010585 -0.000006527 -0.000037707 0.000001948 0.000005437 0.000006300 0.000005035 -0.000003735 0.000020905 -0.000019816 0.000002243 0.000011963 -0.000006537 -0.000004827 0.000003557 0.000001640 0.000001168 0.000000998 -0.000006673 -0.000008399 0.000012708 0.000005155 -0.000001572 0.000012504 -0.000007401 0.000005893 -0.000006771 0.000006493 -0.000004540 0.000015125 0.000002483 0.000001997 -0.000009157 -0.000003157 0.000009093 -0.000017416 -0.000007456 0.000015119 0.000006773 -0.000000877 0.000000864 -0.000008261 0.000004972 -0.000006621 -0.000019579 0.000001607 0.000027576 -0.000008763 0.000020352 -0.000004720 0.000003881 -0.000005134 -0.000006444 0.000004040 -0.000000008 -0.000009471 -0.000010765 -0.000012223 0.000002461 -0.000008155 0.000007247 0.000001042 -0.000001485 -0.000002676 -0.000002167 0.000010199 0.000004151 -0.000006941 0.000000632 -0.000005708 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:1.7268,.694,-3.4681;-.6022,1.5537,3.2696;-1.5772,-2.1018,1.6087;1.5025,-1.9444,-2.5063;2.1128,-1.7849,-1.742;-.7914,1.7665,-3.5264;-.6944,2.7238,-3.4503;1.8652,-2.6971,-2.9896;.1313,1.4129,-3.5306;-.7749,2.3511,2.7146;-.6545,3.1202,3.2843;-.8839,-2.632,1.1655;-1.0065,-2.4767,.2066;3.1024,-1.2471,-.4219;2.5166,-1.2661,.3646;3.1666,-.2952,-.6367;-2.9233,1.3573,1.174;-2.2414,1.8321,1.688;-2.4908,1.1454,.3215;1.2714,-.9882,1.7039;.5407,-1.6143,1.4905;1.0095,-.1458,1.2685;-1.0437,-2.0649,-1.5499;-1.6154,-2.5618,-2.1479;-.1388,-2.0947,-1.9419;-1.5387,.6233,-1.13;-1.4189,-.3364,-1.2988;-1.3477,1.0695,-1.9858;-.3743,-.0929,3.9042;-1.2101,-.4684,3.5589;.3013,-.4232,3.2805;.5558,1.3983,.4733;-.1952,1.134,-.1077;.156,1.8891,1.2197;2.8163,1.4978,-1.027;3.404,2.2442,-.8588;2.0377,1.6157,-.436;-2.6661,-.9855,2.5536;-2.8638,-.162,2.0435;1.6212,-.2556,-3.257;-3.5054,-1.2895,2.9194;2.1469,1.0637,-2.6644; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF107 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7268,.694,-3.4681;-.6022,1.5537,3.2696;-1.5772,-2.1018,1.6087;1.5025,-1.9444,-2.5063;2.1128,-1.7849,-1.742;-.7914,1.7665,-3.5264;-.6944,2.7238,-3.4503;1.8652,-2.6971,-2.9896;.1313,1.4129,-3.5306;-.7749,2.3511,2.7146;-.6545,3.1202,3.2843;-.8839,-2.632,1.1655;-1.0065,-2.4767,.2066;3.1024,-1.2471,-.4219;2.5166,-1.2661,.3646;3.1666,-.2952,-.6367;-2.9233,1.3573,1.174;-2.2414,1.8321,1.688;-2.4908,1.1454,.3215;1.2714,-.9882,1.7039;.5407,-1.6143,1.4905;1.0095,-.1458,1.2685;-1.0437,-2.0649,-1.5499;-1.6154,-2.5618,-2.1479;-.1388,-2.0947,-1.9419;-1.5387,.6233,-1.13;-1.4189,-.3364,-1.2988;-1.3477,1.0695,-1.9858;-.3743,-.0929,3.9042;-1.2101,-.4684,3.5589;.3013,-.4232,3.2805;.5558,1.3983,.4733;-.1952,1.134,-.1077;.156,1.8891,1.2197;2.8163,1.4978,-1.027;3.404,2.2442,-.8588;2.0377,1.6157,-.436;-2.6661,-.9855,2.5536;-2.8638,-.162,2.0435;1.6212,-.2556,-3.257;-3.5054,-1.2895,2.9194;2.1469,1.0637,-2.6644; Optimization 14H2O CONF107 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/CONF107/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 10 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 22 23 23 23 26 26 26 29 29 30 32 32 32 35 35 35 38 38 9 40 42 10 29 12 38 5 8 25 40 14 7 9 28 11 18 34 13 21 23 15 16 20 35 18 19 39 26 21 22 32 24 25 27 27 28 33 30 31 38 33 34 37 36 37 42 39 41 1.7511 0.9785 0.9794 0.9867 1.7793 0.9789 1.8233 0.991 0.9653 1.7421 1.8519 1.7352 0.9652 0.9881 1.7801 0.9647 1.8638 1.8206 0.9792 1.7807 1.8044 0.9809 0.9779 1.8497 1.8681 0.977 0.9792 1.7516 1.8127 0.9856 0.9838 1.7951 0.9651 0.9866 1.7865 0.9818 0.9838 1.7637 0.9792 0.977 1.8434 0.9856 0.9786 1.7522 0.9648 0.9846 1.8214 0.9886 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 40 5 5 5 8 8 25 7 7 9 2 2 2 11 11 18 3 3 13 5 5 15 14 18 18 19 10 15 15 21 13 13 13 24 24 25 19 19 19 27 27 28 2 2 30 22 22 22 33 33 34 10 16 16 16 36 36 37 3 3 3 30 30 39 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 40 42 42 8 25 40 25 40 40 9 28 28 11 18 34 18 34 34 13 21 21 15 16 16 35 19 39 39 17 21 22 22 24 25 27 25 27 27 27 28 33 28 33 33 30 31 31 33 34 37 34 37 37 32 36 37 42 37 42 42 30 39 41 39 41 41 107.9296 105.378 103.6201 106.2783 110.1353 97.2605 116.6756 118.9491 105.6878 105.1558 110.5813 98.9362 106.8708 102.8568 99.6309 130.2004 128.5693 83.0717 105.5964 100.0445 100.847 105.2711 99.9069 103.5441 165.4242 104.7723 97.8541 103.268 166.9623 104.2931 89.2749 104.5182 119.863 111.159 95.0662 106.3541 117.4425 106.1183 118.9068 131.9016 81.5255 105.6631 106.8447 103.0006 96.8805 100.0096 103.6166 102.8875 101.351 97.0553 105.8308 111.8184 132.7757 164.2254 126.2904 97.9193 91.6039 106.5234 124.4033 106.1126 89.0079 111.2254 121.5387 101.8686 124.6651 106.5097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 12 4 1 12 14 17 12 20 4 23 6 29 26 32 17 1 1 10 12 4 1 12 14 17 12 20 4 23 6 29 26 32 17 1 1 2 3 5 9 13 15 19 21 22 25 27 28 30 33 37 39 40 42 2 3 5 9 13 15 19 21 22 25 27 28 30 33 37 39 40 42 29 38 14 6 23 20 26 20 32 23 26 26 38 32 35 38 4 35 29 38 14 6 23 20 26 20 32 23 26 26 38 32 35 38 4 35 4 6 3 2 10 6 3 1 2 6 1 4 1 1 4 2 2 3 4 6 3 2 10 6 3 1 2 6 1 4 1 1 4 2 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7797 179.0152 177.6428 175.8887 169.6119 173.6534 180.9643 180.3065 175.6977 176.8315 172.8435 167.6086 180.3529 165.0315 171.3448 169.9461 170.9681 186.5783 188.4874 188.9177 183.2478 173.8291 185.1253 183.9705 174.6081 179.2182 186.771 184.3562 177.2561 184.1688 181.3232 182.024 184.6604 185.9307 176.0853 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 9 9 9 42 42 42 40 40 42 42 9 9 9 40 40 40 8 8 25 25 40 40 5 5 5 8 8 8 40 40 40 7 7 7 9 9 9 11 11 18 18 34 34 3 3 13 13 3 3 3 21 21 21 13 13 13 21 21 21 2 11 34 2 11 18 5 5 16 16 5 15 14 14 14 19 39 18 18 18 39 39 39 18 18 18 19 19 19 15 15 15 21 21 21 13 13 13 24 24 24 25 25 25 19 19 19 27 27 27 28 28 28 2 2 2 31 31 31 22 33 37 22 22 22 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 18 18 18 34 34 34 20 20 20 20 16 16 35 35 35 18 18 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 35 35 35 5 8 25 5 8 25 7 28 7 28 16 36 37 16 36 37 15 16 15 16 15 16 13 24 27 13 24 27 13 24 27 19 27 33 19 27 33 30 31 30 31 30 31 15 22 15 22 24 25 27 24 25 27 30 39 41 30 39 41 17 17 17 32 32 32 21 22 21 22 35 35 36 37 42 10 10 27 28 33 27 28 33 3 30 41 3 30 41 33 34 37 33 34 37 19 28 33 19 28 33 19 28 33 22 34 37 22 34 37 22 34 37 3 39 41 3 39 41 10 10 10 16 36 42 16 36 42 16 36 42 -122.1173 126.116 -10.0638 -13.5157 -125.2824 98.5378 162.2475 48.2811 52.5897 -61.3767 126.8684 -95.9566 28.991 15.7796 152.9546 -82.0979 -125.0523 128.897 5.135 -100.9158 112.598 6.5472 -22.0137 -156.564 77.7018 99.6644 -34.8858 -160.62 -124.6842 100.7656 -24.9687 29.6105 -168.777 -58.7096 138.6629 -59.7246 50.3428 131.2729 -124.4939 -9.2855 94.9478 -92.6463 11.587 -153.1777 -60.0552 -45.4046 47.7179 -88.8821 146.121 37.4548 168.6228 43.6259 -65.0403 -130.0425 -28.806 100.0779 -26.969 74.2675 -156.8486 -29.5251 -155.1599 68.8198 38.8429 159.6273 -63.0883 25.9339 -77.8499 127.8614 24.0776 57.0226 -51.4647 153.7366 36.4531 -70.0581 -75.1081 30.9119 116.0604 -86.0098 12.2685 15.7509 173.6807 -88.0411 -97.6722 -6.6009 124.9846 8.6207 99.6921 -128.7225 92.9375 -157.6183 -21.4037 -11.5835 97.8607 -125.9247 -31.1149 164.7157 56.7261 96.9122 -67.2571 -175.2467 -144.3657 51.4649 -56.5247 93.3621 -12.3145 -163.8008 -24.3772 -130.0538 78.4599 -135.4495 118.8739 -32.6124 117.359 6.2661 -113.0126 17.0723 -94.0207 146.7006 -39.5293 67.5309 -150.4091 14.5297 -116.8841 106.219 -90.4193 138.167 1.27 126.1315 -5.2822 -142.1792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00027 0.00031 0.00072 0.00083 0.00091 0.00099 0.00114 0.00128 0.00136 0.00152 0.00162 0.00196 0.00214 0.00231 0.00261 0.00287 0.00322 0.00346 0.00368 0.00404 0.00439 0.00475 0.00489 0.00510 0.00524 0.00546 0.00586 0.00596 0.00614 0.00629 0.00687 0.00712 0.00754 0.00764 0.00787 0.00808 0.00842 0.00863 0.00876 0.00903 0.00933 0.00970 0.01005 0.01009 0.01016 0.01060 0.01075 0.01081 0.01087 0.01135 0.01147 0.01200 0.01215 0.01247 0.01260 0.01296 0.01328 0.01371 0.01382 0.01427 0.01467 0.01488 0.01534 0.01571 0.01622 0.01650 0.01685 0.01756 0.01783 0.01869 0.01905 0.01943 0.02029 0.02092 0.02176 0.03239 0.03400 0.03760 0.03821 0.03965 0.03977 0.04085 0.04462 0.04960 0.05033 0.05291 0.05350 0.05387 0.05477 0.06053 0.07106 0.31669 0.32798 0.34450 0.35139 0.37426 0.38236 0.41498 0.42373 0.42566 0.43020 0.43341 0.43871 0.43972 0.44373 0.44919 0.45596 0.45774 0.45984 0.46223 0.46948 0.47089 0.48136 0.52681 0.52721 0.52726 0.52790 0.52815 0.52829 Angle between quadratic step and forces= 65.89 degrees. 1 2 3 0.00120218 0.00000187 0.00000000 0.00000277 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.30909 1.84911 1.85084 1.86459 3.36242 1.84981 3.44556 1.87266 1.82412 3.29218 3.49959 3.27914 1.82394 1.86719 3.36394 1.82300 3.52207 3.44052 1.85036 3.36508 3.40990 1.85363 1.84793 3.49548 3.53029 1.84629 1.85033 3.30997 3.42549 1.86251 1.85913 3.39228 1.82368 1.86443 3.37598 1.85531 1.85919 3.33299 1.85036 1.84629 3.48345 1.86255 1.84926 3.31119 1.82319 1.86059 3.44186 1.86816 1.82315 1.88373 1.83919 1.80851 1.85491 1.92222 1.69752 2.03637 2.07605 1.84460 1.83532 1.93001 1.72676 1.86525 1.79519 1.73889 2.27243 2.24396 1.44988 1.84300 1.74611 1.76011 1.83733 1.74370 1.80719 2.88720 1.82862 1.70788 1.80237 2.91404 1.82026 1.55814 1.82419 2.09200 1.94009 1.65922 1.85623 2.04976 1.85211 2.07531 2.30212 1.42289 1.84417 1.86479 1.79770 1.69088 1.74550 1.80845 1.79572 1.76891 1.69394 1.84710 1.95160 2.31737 2.86627 2.20418 1.70901 1.59879 1.85918 2.17125 1.85201 1.55348 1.94125 2.12125 1.77794 2.17582 1.85894 2.92801 3.13775 3.12440 3.10045 3.06984 2.96029 3.03082 3.15842 3.14694 3.06650 3.08629 3.01669 2.92532 3.14775 2.88034 2.99053 2.96612 2.98396 3.25640 3.28973 3.29724 3.19828 3.03389 3.23105 3.21089 3.04749 3.12795 3.25977 3.21762 3.09370 3.21435 3.16469 3.17692 3.22293 3.24510 3.07327 -2.13135 2.20114 -0.17565 -0.23589 -2.18659 1.71981 2.83175 0.84266 0.91786 -1.07123 2.21427 -1.67476 0.50599 0.27541 2.66956 -1.43288 -2.18257 2.24968 0.08962 -1.76131 1.96521 0.11427 -0.38421 -2.73256 1.35615 1.73947 -0.60887 -2.80335 -2.17615 1.75869 -0.43579 0.51680 -2.94571 -1.02468 2.42012 -1.04239 0.87865 2.29114 -2.17283 -0.16206 1.65715 -1.61698 0.20223 -2.67346 -1.04816 -0.79246 0.83283 -1.55128 2.55029 0.65371 2.94302 0.76142 -1.13517 -2.26967 -0.50276 1.74669 -0.47070 1.29621 -2.73752 -0.51531 -2.70805 1.20113 0.67794 2.78602 -1.10110 0.45263 -1.35874 2.23160 0.42023 0.99523 -0.89823 2.68321 0.63623 -1.22275 -1.31088 0.53952 2.02564 -1.50115 0.21412 0.27490 3.03130 -1.53661 -1.70470 -0.11521 2.18139 0.15046 1.73995 -2.24663 1.62207 -2.75096 -0.37357 -0.20217 1.70799 -2.19780 -0.54306 2.87483 0.99006 1.69144 -1.17386 -3.05863 -2.51966 0.89823 -0.98654 1.62948 -0.21493 -2.85886 -0.42546 -2.26987 1.36938 -2.36404 2.07474 -0.56919 2.04830 0.10936 -1.97244 0.29797 -1.64097 2.56041 -0.68992 1.17864 -2.62513 0.25359 -2.04001 1.85387 -1.57811 2.41147 0.02217 2.20141 -0.09219 -2.48150 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00438 -0.00220 -0.00125 0.00004 0.00019 -0.00110 -0.00094 -0.00090 -0.00017 0.00100 -0.00010 0.00085 0.00034 -0.00061 0.00164 0.00017 0.00001 -0.00171 -0.00018 0.00094 0.00001 0.00031 0.00097 0.00010 0.00067 -0.00018 -0.00014 -0.00133 -0.00018 0.00048 0.00050 0.00000 0.00039 -0.00031 -0.00008 -0.00003 0.00053 -0.00041 0.00163 0.00235 0.00028 0.00035 -0.00001 -0.00180 -0.00117 -0.00058 0.00031 0.00223 -0.00076 -0.00157 -0.00004 0.00063 -0.00027 -0.00037 -0.00000 0.00010 -0.00056 -0.00004 -0.00029 -0.00060 -0.00000 -0.00009 0.00005 0.00049 0.00007 -0.00006 0.00048 -0.00009 -0.00004 -0.00051 -0.00018 0.00017 0.00010 -0.00012 -0.00030 0.00031 -0.00034 -0.00031 -0.00023 0.00053 0.00025 0.00026 -0.00021 0.00047 -0.00002 0.00042 -0.00048 -0.00065 -0.00098 0.00039 -0.00046 -0.00079 0.00057 -0.00088 -0.00032 -0.00116 -0.00059 0.00090 0.00327 0.00057 -0.00011 0.00227 -0.00044 -0.00025 0.00044 0.00075 0.00144 -0.00013 0.00056 -0.00082 0.00160 0.00063 0.00022 0.00264 0.00167 -0.00160 0.00082 -0.00015 -0.00095 0.00085 -0.00065 -0.00104 0.00077 -0.00074 0.00493 0.00510 -0.00019 -0.00003 0.00116 0.00132 -0.00064 -0.00013 -0.00082 -0.00031 -0.00189 -0.00016 -0.00156 -0.00173 -0.00001 -0.00141 0.00135 0.00035 0.00276 0.00023 -0.00077 0.00164 0.00542 0.00265 0.00422 -0.00217 -0.00482 -0.00128 0.00026 0.00027 -0.00098 -0.00097 0.00048 0.00180 -0.00013 -0.00163 -0.00052 -0.00549 -0.00488 -0.00038 0.00185 0.00128 -0.00130 0.00093 0.00035 0.00075 0.00001 -0.00235 0.00096 0.00022 -0.00215 0.00152 0.00148 0.00083 -0.00032 -0.00037 -0.00101 0.00205 0.00005 0.00087 0.00078 -0.00122 -0.00039 0.00180 -0.00020 0.00062 0.00012 0.00032 0.00044 0.00006 0.00026 0.00038 0.00076 0.00096 0.00108 0.00043 0.00018 0.00212 -0.00017 -0.00042 0.00152 0.00091 0.00121 0.00161 -0.00050 -0.00338 -0.00015 -0.00092 -0.00380 -0.00057 -0.00158 -0.00446 -0.00123 0.00019 0.00003 -0.00002 0.00007 -0.00106 -0.00005 0.00046 0.00002 0.00000 -0.00008 -0.00046 -0.00016 -0.00001 -0.00006 0.00029 -0.00000 0.00199 -0.00013 0.00003 0.00036 -0.00008 0.00001 -0.00002 -0.00045 -0.00025 -0.00013 -0.00002 0.00005 -0.00003 -0.00005 0.00008 -0.00018 0.00000 0.00001 -0.00005 -0.00001 -0.00002 0.00044 0.00003 0.00003 -0.00013 -0.00002 0.00005 -0.00004 -0.00000 0.00002 0.00071 -0.00003 -0.00000 0.00096 0.00004 -0.00011 -0.00001 0.00095 0.00082 0.00023 -0.00050 -0.00120 0.00009 -0.00048 -0.00020 -0.00012 -0.00078 -0.00098 0.00438 -0.00220 -0.00125 0.00004 0.00019 -0.00110 -0.00094 -0.00090 -0.00017 0.00100 -0.00010 0.00085 0.00034 -0.00061 0.00164 0.00017 0.00001 -0.00171 -0.00018 0.00094 0.00001 0.00031 0.00097 0.00010 0.00067 -0.00018 -0.00014 -0.00133 -0.00018 0.00048 0.00050 0.00000 0.00039 -0.00031 -0.00008 -0.00003 0.00053 -0.00041 0.00163 0.00235 0.00028 0.00035 -0.00001 -0.00180 -0.00117 -0.00058 0.00031 0.00223 -0.00076 -0.00157 -0.00005 0.00063 -0.00027 -0.00037 -0.00000 0.00010 -0.00056 -0.00004 -0.00029 -0.00060 -0.00000 -0.00009 0.00005 0.00049 0.00007 -0.00006 0.00048 -0.00009 -0.00004 -0.00051 -0.00018 0.00017 0.00010 -0.00012 -0.00030 0.00031 -0.00034 -0.00031 -0.00023 0.00053 0.00025 0.00026 -0.00021 0.00047 -0.00002 0.00042 -0.00048 -0.00065 -0.00098 0.00039 -0.00046 -0.00079 0.00057 -0.00088 -0.00032 -0.00116 -0.00059 0.00090 0.00327 0.00057 -0.00011 0.00226 -0.00044 -0.00025 0.00044 0.00075 0.00144 -0.00013 0.00056 -0.00082 0.00160 0.00063 0.00022 0.00264 0.00167 -0.00160 0.00082 -0.00015 -0.00095 0.00085 -0.00065 -0.00104 0.00077 -0.00074 0.00493 0.00509 -0.00019 -0.00003 0.00116 0.00132 -0.00064 -0.00013 -0.00082 -0.00031 -0.00189 -0.00016 -0.00156 -0.00173 -0.00001 -0.00141 0.00135 0.00035 0.00276 0.00023 -0.00077 0.00164 0.00542 0.00265 0.00422 -0.00217 -0.00482 -0.00128 0.00026 0.00027 -0.00098 -0.00097 0.00048 0.00180 -0.00013 -0.00163 -0.00052 -0.00549 -0.00488 -0.00038 0.00185 0.00128 -0.00130 0.00093 0.00035 0.00076 0.00001 -0.00235 0.00096 0.00022 -0.00215 0.00152 0.00148 0.00083 -0.00032 -0.00037 -0.00101 0.00205 0.00005 0.00087 0.00078 -0.00122 -0.00039 0.00180 -0.00020 0.00062 0.00012 0.00032 0.00044 0.00006 0.00026 0.00038 0.00076 0.00096 0.00108 0.00043 0.00018 0.00212 -0.00017 -0.00042 0.00152 0.00091 0.00121 0.00161 -0.00050 -0.00338 -0.00015 -0.00092 -0.00380 -0.00057 -0.00158 -0.00446 -0.00123 3.30929 1.84914 1.85082 1.86466 3.36135 1.84976 3.44602 1.87268 1.82413 3.29210 3.49913 3.27898 1.82393 1.86714 3.36423 1.82299 3.52406 3.44039 1.85038 3.36544 3.40982 1.85364 1.84792 3.49503 3.53004 1.84616 1.85032 3.31002 3.42546 1.86246 1.85920 3.39210 1.82368 1.86444 3.37593 1.85530 1.85917 3.33343 1.85039 1.84632 3.48332 1.86253 1.84930 3.31115 1.82319 1.86061 3.44257 1.86813 1.82315 1.88469 1.83923 1.80840 1.85490 1.92318 1.69833 2.03661 2.07555 1.84340 1.83540 1.92953 1.72657 1.86513 1.79441 1.73791 2.27681 2.24175 1.44863 1.84305 1.74629 1.75901 1.83639 1.74280 1.80702 2.88819 1.82852 1.70872 1.80271 2.91344 1.82190 1.55832 1.82419 2.09029 1.93991 1.66016 1.85624 2.05007 1.85308 2.07541 2.30278 1.42270 1.84403 1.86346 1.79752 1.69136 1.74599 1.80845 1.79611 1.76859 1.69385 1.84707 1.95213 2.31696 2.86791 2.20654 1.70929 1.59914 1.85917 2.16945 1.85084 1.55291 1.94156 2.12348 1.77718 2.17425 1.85890 2.92864 3.13748 3.12403 3.10045 3.06994 2.95973 3.03079 3.15813 3.14634 3.06650 3.08620 3.01674 2.92582 3.14782 2.88029 2.99101 2.96603 2.98392 3.25590 3.28954 3.29741 3.19838 3.03377 3.23075 3.21120 3.04715 3.12763 3.25954 3.21816 3.09395 3.21461 3.16448 3.17739 3.22291 3.24552 3.07278 -2.13200 2.20016 -0.17526 -0.23636 -2.18738 1.72038 2.83087 0.84235 0.91671 -1.07182 2.21517 -1.67149 0.50656 0.27530 2.67182 -1.43331 -2.18282 2.25011 0.09038 -1.75987 1.96508 0.11482 -0.38503 -2.73096 1.35678 1.73970 -0.60623 -2.80168 -2.17775 1.75951 -0.43594 0.51585 -2.94486 -1.02533 2.41909 -1.04162 0.87791 2.29608 -2.16773 -0.16226 1.65712 -1.61582 0.20355 -2.67409 -1.04829 -0.79328 0.83252 -1.55317 2.55014 0.65215 2.94129 0.76141 -1.13658 -2.26832 -0.50241 1.74945 -0.47047 1.29544 -2.73588 -0.50989 -2.70540 1.20535 0.67576 2.78120 -1.10238 0.45290 -1.35846 2.23062 0.41926 0.99571 -0.89643 2.68308 0.63459 -1.22326 -1.31637 0.53463 2.02526 -1.49930 0.21540 0.27360 3.03223 -1.53625 -1.70395 -0.11519 2.17904 0.15142 1.74017 -2.24878 1.62359 -2.74948 -0.37273 -0.20249 1.70763 -2.19882 -0.54101 2.87488 0.99093 1.69222 -1.17507 -3.05902 -2.51786 0.89803 -0.98592 1.62960 -0.21461 -2.85842 -0.42540 -2.26961 1.36977 -2.36328 2.07570 -0.56811 2.04873 0.10954 -1.97033 0.29780 -1.64139 2.56193 -0.68900 1.17985 -2.62353 0.25309 -2.04339 1.85372 -1.57904 2.40767 0.02159 2.19983 -0.09665 -2.48273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.010813 0.001202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799497e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.1865702417 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) -0.0453754800 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.180522 0.000000 6.671414 4.131863 0.000000 2.817164 7.072977 5.142288 0.000000 3.045216 6.605548 4.994432 0.990970 0.000000 2.737634 6.801924 6.476958 4.480290 4.922439 0.000000 3.159485 6.821612 7.046974 5.244919 5.579118 0.965186 0.000000 3.427479 7.958345 5.774936 0.965283 1.565263 5.221984 6.012457 0.000000 1.751098 6.841020 6.456363 3.768383 4.165470 0.988077 1.551306 4.493463 0.000000 6.872415 0.986698 4.657781 7.134050 6.730952 6.268309 6.176675 8.061763 6.379889 0.000000 7.559931 1.567381 5.561323 7.989587 7.548602 6.945284 6.746410 8.919202 7.069287 0.964688 0.000000 6.272872 4.693297 0.978880 4.432852 4.260497 6.431902 7.072926 4.982709 6.280530 5.219447 6.134308 0.000000 5.570210 5.078363 1.559605 3.733370 3.742404 5.655569 6.365110 4.302443 5.512639 5.445260 6.396969 0.979167 0.000000 3.865154 5.932578 5.172349 2.718518 1.735248 5.820695 6.273294 3.197855 5.056335 6.149584 6.850066 4.508769 4.334745 0.000000 4.376729 5.110498 4.359551 3.119340 2.206777 5.939620 6.386177 3.704428 5.295201 5.425883 6.149823 3.751100 3.728620 0.980897 0.000000 3.326970 5.734171 5.550622 2.997367 2.133362 5.316602 5.651355 3.605410 4.528269 5.811071 6.452878 5.011507 4.783759 0.977885 1.538733 0.000000 6.603964 3.133256 3.737179 6.635763 6.613507 5.177471 5.312199 7.530196 5.609477 2.824238 3.564844 4.480374 4.394250 6.755611 6.093399 6.564701 0.000000 6.605084 2.294717 3.990366 6.772764 6.618614 5.412647 5.439723 7.697908 5.747914 1.863797 2.593343 4.695083 4.720691 6.518330 5.829953 6.259000 0.977013 0.000000 5.687966 3.524914 3.610613 5.787050 5.834214 4.252036 4.465934 6.686077 4.667434 3.181974 4.006251 4.190912 3.916136 6.128685 5.558029 5.916037 0.979154 1.549564 0.000000 5.457776 3.524649 3.060035 4.323576 3.635503 6.260945 6.649006 5.030125 5.870682 4.044693 4.804770 2.763578 3.105855 2.817581 1.849730 3.090354 4.835019 4.504863 4.540698 0.000000 5.596672 3.808855 2.176515 4.124109 3.598567 6.194566 6.689935 4.795668 5.877246 4.353475 5.202025 1.780722 2.187691 3.217859 2.300670 3.627673 4.574833 4.433491 4.262911 0.985599 0.000000 4.863639 3.080666 3.260845 4.210281 3.600910 5.467223 5.779666 5.037116 5.121655 3.392597 4.183227 3.126826 3.259586 2.906935 2.084064 2.881779 4.211293 3.828350 3.849219 0.983807 1.557381 0.000000 4.355090 6.042921 3.203587 2.722594 3.174737 4.318549 5.163831 3.306718 4.171184 6.144826 7.099738 2.778590 1.804442 4.373941 4.120565 4.657495 4.760692 5.206249 3.987805 4.135957 3.457920 3.980173 0.000000 4.849025 6.878473 3.784905 3.198585 3.829852 4.616614 5.521012 3.583485 4.556375 6.963223 7.919420 3.393931 2.433412 5.192776 5.006457 5.503475 5.301448 5.866205 4.539593 5.064194 4.334086 4.939495 0.965050 0.000000 3.685980 6.378482 3.830945 1.742146 2.281598 4.224339 5.079513 2.340250 3.860031 6.469307 7.400942 3.240363 2.348328 3.678868 3.613512 3.983356 5.420190 5.745991 4.599263 4.062598 3.531808 3.927214 0.986616 1.562346 0.000000 4.016860 4.593321 3.863719 4.211425 4.416697 2.758295 3.241726 5.105874 3.029027 4.283571 5.148001 4.036709 3.417499 5.053617 4.716860 4.819358 2.786428 3.145769 1.812692 4.303983 4.024547 3.582897 2.765484 3.344696 3.163277 0.000000 3.957599 5.010966 3.405247 3.546545 3.842799 3.126970 3.810304 4.383706 3.231649 4.872835 5.791137 3.410120 2.648943 4.694666 4.372530 4.633160 3.353637 3.781533 2.443423 4.083947 3.640436 3.538949 1.786490 2.389970 2.267955 0.981790 0.000000 3.433735 5.329999 4.798987 4.180634 4.492383 1.780118 2.303994 5.051469 2.165999 4.905491 5.697340 4.883296 4.183023 5.254986 5.090347 4.905163 3.542544 3.857062 2.576025 4.970637 4.780417 4.197989 3.179108 3.644718 3.387486 0.983842 1.566340 0.000000 7.706152 1.779314 3.279038 6.931423 6.397496 7.671022 7.881915 7.702089 7.602520 2.747437 3.284262 3.769269 4.444630 5.668758 4.718308 5.761771 4.006746 3.478903 4.341541 2.889841 2.996285 2.977390 5.838159 6.653110 6.183798 5.216443 5.312406 6.081941 0.000000 7.704236 2.131236 2.570229 6.806105 6.393288 7.441172 7.719106 7.570191 7.456446 2.975140 3.641660 3.242836 3.913166 5.920362 4.972719 6.065285 3.457702 3.139394 3.837396 3.141477 2.942181 3.205738 5.355024 6.092153 5.835332 4.825454 4.863979 5.755610 0.979168 0.000000 6.987438 2.173667 3.023452 6.102752 5.510087 7.233430 7.496594 6.850604 7.056258 3.029057 3.670070 3.279727 3.921226 4.715170 3.757721 4.854936 4.243266 3.753339 4.360336 1.935441 2.163316 2.151022 5.276055 6.141227 5.500972 4.892118 4.892497 5.716708 0.977012 1.537453 0.000000 4.171640 3.030499 4.253245 4.576917 4.179096 4.236537 4.326066 5.520813 4.026372 2.775155 3.511573 4.335403 4.186601 3.779528 3.309973 3.303991 3.549133 3.080190 3.060858 2.778863 3.179696 1.795118 4.318105 5.221840 4.303136 2.749183 3.170029 3.127064 3.854791 4.015403 3.356045 0.000000 3.896138 3.427525 3.914991 4.255800 4.064189 3.527425 3.734891 5.218063 3.449656 3.127714 3.957486 4.034687 3.714055 4.079496 3.652055 3.691041 3.022437 2.810479 2.335449 3.152272 3.263244 2.232292 3.610148 4.454044 3.713750 1.763742 2.253503 2.204418 4.199140 4.128166 3.761864 0.985617 0.000000 5.086349 2.211200 4.368364 5.512796 5.108645 4.841224 4.819599 6.455413 4.774083 1.820644 2.536810 4.639452 4.630045 4.605578 4.032213 4.156985 3.125139 2.443325 2.892277 3.123684 3.534750 2.207163 4.974292 5.855623 5.094351 3.161432 3.711533 3.634203 3.378743 3.591042 3.100793 0.978585 1.566940 0.000000 2.791436 5.490890 6.261609 3.970225 3.432488 4.397054 4.438482 4.727945 3.672075 5.255872 5.767700 5.962756 5.650836 2.825297 3.108988 1.868147 6.148711 5.750040 5.487073 4.003146 4.604482 3.351888 5.278819 6.113617 4.740823 4.443079 4.623262 4.294310 6.084984 6.411566 5.345141 2.714937 3.169598 3.503985 0.000000 3.467690 5.793923 7.056162 4.886100 4.322113 4.994520 4.872642 5.596852 4.305817 5.499394 5.865508 6.801608 6.547837 3.531404 3.821869 2.560149 6.704686 6.206928 6.111385 4.643724 5.348410 3.996359 6.231229 7.067779 5.705294 5.208712 5.487526 5.022773 6.513324 6.940005 5.820299 3.256122 3.840645 3.872418 0.964791 0.000000 3.184297 4.550198 5.573940 4.152873 3.643490 4.192419 4.216370 5.015050 3.640257 4.286918 4.832442 5.398522 5.140768 3.054382 3.029086 2.228501 5.222053 4.782106 4.615432 3.456461 4.047861 2.658076 4.927732 5.807471 4.557577 3.775787 4.062343 3.763043 5.251141 5.554350 4.580950 1.752207 2.307685 2.521278 0.984582 1.562226 0.000000 7.640574 3.349615 1.823314 6.625599 6.475218 6.932060 7.327510 7.361327 7.112920 3.838620 4.629977 2.795305 3.238242 6.495926 5.632955 6.683828 2.730929 2.977948 3.090915 4.028081 3.436361 3.983269 4.542634 5.068785 5.275078 4.174620 4.100926 5.154258 2.805917 1.843364 3.106400 4.515548 4.204760 4.243367 7.003105 7.675973 6.150531 0.000000 7.223820 3.092220 2.367896 6.552971 6.459843 6.247994 6.573870 7.356763 6.520769 3.336068 4.146468 3.285011 3.490159 6.546018 5.743313 6.600422 1.751559 2.119013 2.194067 4.230510 3.742288 3.950073 4.454874 4.988505 5.200356 3.527510 3.645424 4.477718 3.108750 2.263820 3.408200 4.073486 3.664524 3.742244 6.666775 7.314211 5.773415 0.988587 0.000000 0.978505 7.128339 6.108520 1.851904 2.208039 3.159453 3.778395 2.468166 2.253616 6.942308 7.704778 5.610859 4.882030 3.348773 3.865049 3.042302 6.548876 6.612947 5.628260 5.026881 5.054893 4.567907 3.645506 4.126038 2.865200 3.909190 3.617058 3.490876 7.435789 7.383610 6.671505 4.217352 3.892082 5.175600 3.078184 3.895965 3.410697 7.257824 6.943976 0.000000 8.491787 4.078668 2.468909 7.412565 7.316986 7.632373 8.036248 8.108111 7.882268 4.555392 5.263665 3.427898 3.874702 7.404682 6.541559 7.625580 3.223503 3.585875 3.702379 4.938218 4.303249 4.941483 5.160974 5.555940 5.967778 4.891229 4.801600 5.855009 3.493671 2.520283 3.920691 5.449865 5.098494 5.137920 7.956587 8.631438 7.101061 0.964770 1.565298 8.093146 0.000000 0.979421 6.558172 6.492274 3.080370 2.994361 3.141774 3.383322 3.785317 2.221538 6.255205 6.889439 6.124758 5.542623 3.358715 3.839184 2.645330 6.366044 6.228241 5.516421 4.904986 5.197533 4.268929 4.605495 5.250329 3.965087 4.016492 4.066938 3.559904 7.130240 7.235045 6.399919 3.533991 3.467997 4.441948 1.821352 2.496771 2.298279 7.388573 6.983799 1.538862 8.286446 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:3.858,.7315,.3166;-3.1601,.4702,1.8123;-2.1426,-1.2888,-1.7853;2.9551,-1.5015,-1.1446;2.5921,-1.9583,-.3436;2.6411,2.9486,-.7313;2.6075,3.6121,-.0311;3.567,-2.1238,-1.5569;3.1085,2.1751,-.332;-2.7772,1.3617,1.9918;-3.2246,1.7062,2.774;-1.4051,-1.9316,-1.8179;-.6362,-1.4328,-2.1623;1.9287,-2.5091,1.1623;.9556,-2.4615,1.0487;2.1313,-1.7375,1.7277;-2.4902,2.2611,-.6699;-2.6056,2.0908,.2852;-1.5321,2.1395,-.8312;-.8295,-2.0056,.8841;-.9967,-2.0237,-.087;-.5954,-1.0697,1.0767;.8631,-.5225,-2.586;1.1066,-.4019,-3.512;1.653,-.9097,-2.1392;.2089,1.6903,-1.0617;.4307,.9374,-1.6515;1.0392,2.2102,-.9711;-3.5708,-1.1344,1.1623;-3.6798,-.8586,.2292;-2.6887,-1.5542,1.1766;-.1558,.6305,1.4487;-.0199,1.023,.5548;-1.0101,.9847,1.7687;2.2669,-.0325,2.4791;2.4003,.1711,3.4127;1.3655,.2895,2.2484;-3.5215,-.1407,-1.4613;-3.1904,.77,-1.2652;3.638,-.0148,-.2768;-4.2506,-.039,-2.0848;3.3629,.5279,1.1367; 0.4056762 0.2458347 0.2356249 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= 1.52D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74825818803 -1070.74825819 1 1.067091012521e+03 -5.119157332871e+03 1.687163092377e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. 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= 6.15D+01 1.15D+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= 1.95D+00 1.44D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.03D-02 1.32D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.82D-05 5.20D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.50D-08 1.77D-05. 72 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.00D-10 6.60D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.95D-14 2.50D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 5.44D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.222 -0.149 155.459 -0.168 1.824 157.226 147.637 -0.826 143.280 -0.574 2.563 146.993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14160.100S Tue Nov 5 03:11:36 2024 -19.13045 -19.13016 -19.12926 -19.12908 -19.12785 -19.12125 -19.11915 -19.11707 -19.11670 -19.11585 -19.11538 -19.11376 -19.11306 -19.11113 -1.03022 -1.02544 -1.02191 -1.01736 -1.01612 -1.01397 -1.00985 -1.00788 -1.00160 -1.00032 -0.99712 -0.99349 -0.99186 -0.98583 -0.54836 -0.54415 -0.54169 -0.53802 -0.53666 -0.53294 -0.52853 -0.52811 -0.52665 -0.52534 -0.52390 -0.52180 -0.52070 -0.51781 -0.44806 -0.43822 -0.43375 -0.41852 -0.41477 -0.40606 -0.40361 -0.40248 -0.39641 -0.38916 -0.38428 -0.37998 -0.37428 -0.36312 -0.33188 -0.33064 -0.32875 -0.32729 -0.32576 -0.32414 -0.32072 -0.32002 -0.31900 -0.31865 -0.31709 -0.31459 -0.31355 -0.31233 -0.00020 0.02674 0.03727 0.04345 0.05747 0.06688 0.06970 0.07948 0.09324 0.09816 0.10367 0.10585 0.11240 0.11721 0.11764 0.11944 0.13296 0.13704 0.13977 0.14829 0.15299 0.15538 0.15664 0.15835 0.16553 0.17217 0.17820 0.18306 0.18861 0.19275 0.19504 0.20118 0.20456 0.20678 0.21122 0.21738 0.22031 0.22440 0.22571 0.23394 0.23727 0.24338 0.24452 0.24888 0.25019 0.25711 0.26229 0.26361 0.26562 0.26962 0.27266 0.27545 0.27819 0.27892 0.28345 0.28749 0.29032 0.29281 0.29521 0.29636 0.29700 0.29896 0.30069 0.30653 0.31244 0.32118 0.32648 0.34340 0.35577 0.37270 0.38813 0.41643 0.43064 0.43978 0.44434 0.45438 0.47122 0.47338 0.47385 0.48192 0.50330 0.50707 0.51175 0.52252 0.52888 0.53454 0.54416 0.54863 0.55422 0.56554 0.56650 0.57061 0.57682 0.59354 0.59629 0.60136 0.60451 0.61263 0.62359 0.62807 0.63742 0.64521 0.64861 0.65949 0.66625 0.67540 0.67949 0.69039 0.69942 0.70529 0.71863 0.72832 0.94366 0.95302 0.95756 0.96099 0.97095 0.98100 0.98614 0.99572 0.99928 1.00688 1.01335 1.01851 1.02244 1.02976 1.04070 1.04348 1.04532 1.05038 1.05266 1.05663 1.06416 1.06923 1.07612 1.07828 1.08479 1.09050 1.09900 1.10106 1.10786 1.11599 1.11808 1.12242 1.12938 1.13218 1.13576 1.14305 1.15403 1.16574 1.16912 1.17513 1.18314 1.20491 1.25128 1.25502 1.26883 1.28703 1.28917 1.29827 1.30204 1.30749 1.30992 1.31963 1.32172 1.32691 1.33603 1.33939 1.33999 1.35729 1.36631 1.37584 1.38234 1.39396 1.40438 1.41127 1.41722 1.42369 1.43399 1.43787 1.43907 1.44970 1.46079 1.46944 1.48158 1.48549 1.50168 1.51317 1.51959 1.53037 1.53906 1.55472 1.56128 1.57020 1.57697 1.58362 1.60025 1.60435 1.61437 1.62611 1.63053 1.64032 1.65506 1.66147 1.67834 1.68709 1.69015 1.70748 1.71184 1.72104 1.74098 1.74745 1.75623 1.76593 1.77399 1.78264 1.79767 1.80565 1.81956 1.82209 1.83096 1.83845 1.86468 1.86766 2.03088 2.03517 2.04774 2.04958 2.05417 2.06344 2.17031 2.20936 2.21843 2.25688 2.27797 2.29059 2.30574 2.32068 2.32938 2.33264 2.35359 2.35965 2.36949 2.38123 2.39140 2.40065 2.42262 2.42775 2.44697 2.45790 2.47274 2.48924 2.52388 2.55343 2.56128 2.57575 2.59641 2.61246 2.68168 2.68841 2.69479 2.70267 2.71099 2.71775 2.73354 2.73634 2.74848 2.75311 2.77392 2.78204 2.80057 2.81011 2.82414 2.82999 2.84979 2.86020 2.87058 2.87234 2.89871 2.91891 3.07257 3.07748 3.08003 3.08278 3.08908 3.09912 3.10190 3.10399 3.10979 3.11466 3.11693 3.12241 3.12371 3.12811 3.14051 3.14482 3.14619 3.15163 3.15535 3.16089 3.16730 3.17123 3.17813 3.18235 3.19085 3.20142 3.21114 3.22025 3.29907 3.30374 3.30743 3.31346 3.31955 3.32706 3.33079 3.33714 3.35465 3.36158 3.36761 3.37662 3.38620 3.41431 3.68443 3.69253 3.70519 3.70776 3.72161 3.72556 3.73168 3.73376 3.73774 3.75701 3.75908 3.78893 3.79513 3.84456 3.90420 3.91664 3.92056 3.92725 3.93022 3.93349 3.94152 3.94895 3.95275 3.95652 3.96118 3.97220 3.98339 4.00301 5.01098 5.01599 5.02140 5.02420 5.03341 5.03591 5.04182 5.04640 5.05112 5.05836 5.06980 5.10012 5.13957 5.20223 5.36743 5.39449 5.39619 5.41337 5.43869 5.44103 5.45193 5.46400 5.47239 5.48746 5.49371 5.52806 5.53148 5.58326 5.65173 5.65799 5.66241 5.67312 5.67712 5.68459 5.68687 5.70950 5.72289 5.74139 5.75896 5.77709 5.78303 5.81909 49.88102 49.91059 49.91442 49.92044 49.92480 49.92823 49.93045 49.93569 49.93940 49.95093 49.95962 49.96743 49.97152 49.99483 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 -0.739263 0.403574 0.385116 -0.755343 0.423225 -0.748551 0.312985 0.340983 0.417910 -0.786175 0.368181 -0.780262 0.395218 -0.764744 0.402507 0.360938 -0.736317 0.369045 0.390079 -0.833929 0.407735 0.409798 -0.756955 0.346208 0.417924 -0.864444 0.408836 0.452725 -0.747966 0.380367 0.372207 -0.809478 0.402360 0.427612 -0.742112 0.357136 0.389070 -0.771968 0.405098 0.361808 0.353551 0.375311 -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 -0.002144 0.008865 -0.017656 -0.014420 0.000072 -0.001299 0.022807 -0.016396 0.007177 -0.002883 0.004608 0.020493 0.004095 -0.013319 -0.00000 3.82850383e-01 1.41564157e+00 1.79741907e-01 1.60222068e+02 -1.48549535e-01 1.55459455e+02 -1.67750334e-01 1.82398452e+00 1.57226377e+02 -2.5538 -0.0005 0.0004 0.0008 8.5588 10.3539 36.8512 42.3754 45.2068 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 36.8015 42.3539 45.1957 49.1436 53.3984 58.4955 64.5744 65.5461 71.0079 71.8620 75.2302 81.9072 91.9177 104.3215 139.4359 147.9517 155.4460 170.7425 174.2405 177.6237 178.0518 183.0685 193.5118 199.9368 205.0966 207.5736 211.3559 218.3030 224.3015 231.6450 233.2828 247.6403 248.7024 253.0627 254.8837 260.0201 268.3652 269.1721 273.0544 286.3430 305.1486 312.1474 416.9238 440.9377 443.4483 445.0597 454.4740 509.4659 516.2307 520.9089 534.5825 548.8706 555.9379 568.0356 590.8361 608.3019 619.5841 630.0287 642.8618 653.4791 656.8661 659.7928 673.8303 679.2733 692.0485 700.0128 707.6247 725.2722 731.6078 747.7891 769.3932 813.2632 822.6866 862.2616 870.1555 873.2884 895.9654 907.6659 1598.7276 1599.6372 1605.3822 1610.7325 1617.2011 1625.1978 1629.6682 1634.5703 1642.2300 1651.7861 1655.3517 1660.5663 1661.9689 1672.4722 3251.7302 3301.2398 3308.1593 3337.6946 3348.0306 3358.6792 3361.8437 3389.8882 3412.9865 3443.6017 3461.1844 3490.5098 3503.3272 3513.2825 3522.0521 3527.7473 3531.0225 3540.8251 3543.8407 3563.7243 3576.5514 3583.4329 3828.8680 3830.5031 3832.2032 3834.2391 3835.2804 3835.4531 5.5866 6.3007 6.0673 5.7700 6.0951 6.5551 6.2983 6.6560 6.3418 7.4067 7.2475 6.7035 6.9564 7.1012 5.1959 5.9749 4.0943 3.0323 3.4531 3.5881 5.1457 5.2425 5.3854 4.7291 4.7237 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF107/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 CONF107 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.1865702417 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) -0.0453754800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.180522 0.000000 6.671414 4.131863 0.000000 2.817164 7.072977 5.142288 0.000000 3.045216 6.605548 4.994432 0.990970 0.000000 2.737634 6.801924 6.476958 4.480290 4.922439 0.000000 3.159485 6.821612 7.046974 5.244919 5.579118 0.965186 0.000000 3.427479 7.958345 5.774936 0.965283 1.565263 5.221984 6.012457 0.000000 1.751098 6.841020 6.456363 3.768383 4.165470 0.988077 1.551306 4.493463 0.000000 6.872415 0.986698 4.657781 7.134050 6.730952 6.268309 6.176675 8.061763 6.379889 0.000000 7.559931 1.567381 5.561323 7.989587 7.548602 6.945284 6.746410 8.919202 7.069287 0.964688 0.000000 6.272872 4.693297 0.978880 4.432852 4.260497 6.431902 7.072926 4.982709 6.280530 5.219447 6.134308 0.000000 5.570210 5.078363 1.559605 3.733370 3.742404 5.655569 6.365110 4.302443 5.512639 5.445260 6.396969 0.979167 0.000000 3.865154 5.932578 5.172349 2.718518 1.735248 5.820695 6.273294 3.197855 5.056335 6.149584 6.850066 4.508769 4.334745 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0.4056762 0.2458347 0.2356249 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= 1.52D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74825818807 -1070.74825819 1 1.067091061761e+03 -5.119157349189e+03 1.687163059454e+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. PT183.900S Tue Nov 5 03:12:00 2024 -19.13045 -19.13016 -19.12926 -19.12907 -19.12785 -19.12125 -19.11915 -19.11707 -19.11670 -19.11585 -19.11539 -19.11377 -19.11306 -19.11113 -1.03022 -1.02544 -1.02191 -1.01736 -1.01612 -1.01397 -1.00985 -1.00788 -1.00160 -1.00032 -0.99712 -0.99349 -0.99186 -0.98584 -0.54836 -0.54415 -0.54169 -0.53801 -0.53666 -0.53294 -0.52853 -0.52811 -0.52665 -0.52534 -0.52390 -0.52180 -0.52070 -0.51781 -0.44806 -0.43822 -0.43375 -0.41852 -0.41477 -0.40606 -0.40361 -0.40248 -0.39641 -0.38916 -0.38428 -0.37998 -0.37428 -0.36312 -0.33188 -0.33064 -0.32875 -0.32729 -0.32576 -0.32414 -0.32072 -0.32002 -0.31900 -0.31865 -0.31709 -0.31459 -0.31355 -0.31233 -0.00020 0.02674 0.03727 0.04345 0.05747 0.06688 0.06970 0.07948 0.09324 0.09816 0.10367 0.10585 0.11240 0.11721 0.11764 0.11944 0.13296 0.13704 0.13977 0.14829 0.15299 0.15538 0.15664 0.15835 0.16553 0.17217 0.17820 0.18306 0.18861 0.19275 0.19504 0.20118 0.20456 0.20678 0.21122 0.21738 0.22031 0.22440 0.22571 0.23394 0.23727 0.24338 0.24452 0.24888 0.25019 0.25711 0.26229 0.26361 0.26562 0.26962 0.27266 0.27545 0.27819 0.27892 0.28345 0.28749 0.29032 0.29281 0.29521 0.29636 0.29700 0.29896 0.30069 0.30653 0.31243 0.32118 0.32648 0.34340 0.35577 0.37270 0.38813 0.41643 0.43064 0.43978 0.44434 0.45438 0.47122 0.47338 0.47385 0.48192 0.50330 0.50707 0.51175 0.52252 0.52888 0.53454 0.54416 0.54863 0.55422 0.56554 0.56650 0.57061 0.57682 0.59354 0.59629 0.60136 0.60451 0.61263 0.62359 0.62807 0.63742 0.64521 0.64861 0.65949 0.66625 0.67540 0.67949 0.69039 0.69942 0.70529 0.71863 0.72832 0.94366 0.95302 0.95756 0.96099 0.97095 0.98100 0.98614 0.99572 0.99928 1.00688 1.01335 1.01851 1.02244 1.02976 1.04070 1.04348 1.04532 1.05038 1.05266 1.05663 1.06416 1.06923 1.07612 1.07828 1.08479 1.09050 1.09900 1.10106 1.10786 1.11599 1.11807 1.12242 1.12938 1.13218 1.13576 1.14305 1.15403 1.16574 1.16912 1.17513 1.18314 1.20491 1.25128 1.25502 1.26883 1.28703 1.28917 1.29827 1.30204 1.30749 1.30992 1.31963 1.32172 1.32691 1.33603 1.33939 1.33999 1.35729 1.36631 1.37584 1.38234 1.39396 1.40438 1.41127 1.41722 1.42369 1.43399 1.43787 1.43907 1.44970 1.46079 1.46943 1.48158 1.48549 1.50168 1.51317 1.51959 1.53037 1.53906 1.55472 1.56128 1.57020 1.57697 1.58362 1.60025 1.60435 1.61437 1.62611 1.63053 1.64032 1.65506 1.66147 1.67834 1.68709 1.69015 1.70748 1.71184 1.72104 1.74098 1.74745 1.75623 1.76593 1.77399 1.78264 1.79767 1.80565 1.81956 1.82209 1.83096 1.83845 1.86468 1.86766 2.03088 2.03517 2.04774 2.04958 2.05417 2.06344 2.17031 2.20936 2.21843 2.25688 2.27797 2.29059 2.30574 2.32067 2.32938 2.33264 2.35359 2.35965 2.36949 2.38123 2.39140 2.40065 2.42262 2.42775 2.44697 2.45790 2.47274 2.48924 2.52388 2.55343 2.56128 2.57575 2.59641 2.61246 2.68168 2.68841 2.69479 2.70267 2.71099 2.71775 2.73354 2.73634 2.74848 2.75311 2.77392 2.78204 2.80057 2.81011 2.82414 2.82999 2.84979 2.86020 2.87058 2.87234 2.89871 2.91891 3.07257 3.07748 3.08003 3.08278 3.08908 3.09912 3.10190 3.10399 3.10979 3.11466 3.11693 3.12241 3.12371 3.12811 3.14051 3.14482 3.14619 3.15163 3.15535 3.16089 3.16730 3.17123 3.17813 3.18235 3.19085 3.20142 3.21114 3.22025 3.29907 3.30374 3.30743 3.31346 3.31955 3.32706 3.33079 3.33714 3.35465 3.36158 3.36761 3.37662 3.38620 3.41431 3.68443 3.69253 3.70519 3.70776 3.72161 3.72556 3.73168 3.73376 3.73774 3.75701 3.75908 3.78893 3.79513 3.84456 3.90420 3.91664 3.92055 3.92725 3.93022 3.93349 3.94152 3.94895 3.95275 3.95652 3.96118 3.97220 3.98339 4.00301 5.01098 5.01599 5.02140 5.02420 5.03341 5.03592 5.04182 5.04640 5.05111 5.05836 5.06980 5.10012 5.13957 5.20223 5.36743 5.39449 5.39619 5.41337 5.43869 5.44103 5.45193 5.46400 5.47239 5.48746 5.49371 5.52806 5.53148 5.58326 5.65173 5.65800 5.66241 5.67311 5.67712 5.68459 5.68687 5.70950 5.72289 5.74139 5.75895 5.77709 5.78303 5.81909 49.88102 49.91059 49.91442 49.92044 49.92480 49.92823 49.93045 49.93569 49.93940 49.95093 49.95962 49.96743 49.97152 49.99483 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 -0.739266 0.403573 0.385116 -0.755342 0.423225 -0.748552 0.312986 0.340983 0.417911 -0.786173 0.368180 -0.780261 0.395218 -0.764744 0.402507 0.360938 -0.736317 0.369045 0.390079 -0.833930 0.407736 0.409799 -0.756958 0.346209 0.417925 -0.864444 0.408836 0.452725 -0.747966 0.380367 0.372207 -0.809479 0.402360 0.427612 -0.742111 0.357136 0.389070 -0.771968 0.405097 0.361809 0.353551 0.375313 0.00000 0.9731 3.5982 0.4569 3.7554 -102.8514 -119.0846 -69.9941 -14.7674 -1.8754 21.9880 -5.5413 -21.7746 27.3160 -14.7674 -1.8754 21.9880 -73.6662 49.6891 13.2846 40.7994 -9.9890 -34.4061 17.1776 23.7096 22.8117 18.9262 -3655.6940 -1764.4344 -930.3327 -333.6798 99.8969 48.0258 178.0713 -16.5972 100.9847 -943.9084 -568.0127 -570.6573 236.6123 -66.1671 -113.7096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7482582 RMSD=9.753e-09 Dipole=-0.4573998,1.2031158,-0.7254065 Quadrupole=-3.5264086,14.7676266,-11.241218,13.7508724,-5.7053849,18.3139448 PG=C01 [X(H28O14)] 0 1.7267552172 0.6939877929 -3.4681325218 0 -0.6021887174 1.5537330166 3.269578666 0 -1.5772427305 -2.101838266 1.6087481685 0 1.502519451 -1.9443748316 -2.5062723708 0 2.1128048371 -1.784869481 -1.7419881042 0 -0.7913841497 1.7664711026 -3.5263849472 0 -0.6944150739 2.7237562421 -3.4503122856 0 1.8652203853 -2.6970987034 -2.989621255 0 0.1312501436 1.4128829496 -3.5305526602 0 -0.7748922821 2.3510577231 2.7145828473 0 -0.6545357965 3.1201704347 3.2843227225 0 -0.8839493143 -2.6320280091 1.1655229969 0 -1.0065146679 -2.4766767919 0.20655929 0 3.1023861644 -1.2470581104 -0.4219221627 0 2.5165795769 -1.2661266302 0.3646058351 0 3.1665532625 -0.2952032357 -0.6366638305 0 -2.9232628649 1.3573176994 1.1740294666 0 -2.2413697091 1.8320746788 1.6880166664 0 -2.4908336156 1.1454372836 0.3214716975 0 1.2713783888 -0.9882336127 1.7039154511 0 0.5406550129 -1.6142513222 1.4904901176 0 1.0095064661 -0.1458113171 1.268456182 0 -1.0437145158 -2.0649301795 -1.5498840049 0 -1.6153810628 -2.5618038151 -2.1479104219 0 -0.1388041148 -2.0946864065 -1.9418834735 0 -1.538681881 0.623296865 -1.1299518198 0 -1.4188621176 -0.3364126296 -1.2988099873 0 -1.3476778807 1.0694506024 -1.9857615438 0 -0.3743056224 -0.092867136 3.9041931835 0 -1.2100879517 -0.4683753169 3.5588946269 0 0.3012769933 -0.4232491134 3.2805033516 0 0.5557754872 1.3983329243 0.4733499 0 -0.1951875857 1.1340270578 -0.1077166178 0 0.1559691163 1.8890505432 1.2196606031 0 2.8162688202 1.4978060211 -1.0270360561 0 3.4039669016 2.2442168641 -0.8587980591 0 2.0376566553 1.6157033854 -0.4360495625 0 -2.6660737467 -0.9854832994 2.5535614578 0 -2.8637519637 -0.1620397597 2.0434951218 0 1.6212331373 -0.2556163443 -3.2569725667 0 -3.5054243102 -1.2895261033 2.9193876593 0 2.1469425682 1.0636818972 -2.6643702878 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7268,.694,-3.4681;-.6022,1.5537,3.2696;-1.5772,-2.1018,1.6087;1.5025,-1.9444,-2.5063;2.1128,-1.7849,-1.742;-.7914,1.7665,-3.5264;-.6944,2.7238,-3.4503;1.8652,-2.6971,-2.9896;.1313,1.4129,-3.5306;-.7749,2.3511,2.7146;-.6545,3.1202,3.2843;-.8839,-2.632,1.1655;-1.0065,-2.4767,.2066;3.1024,-1.2471,-.4219;2.5166,-1.2661,.3646;3.1666,-.2952,-.6367;-2.9233,1.3573,1.174;-2.2414,1.8321,1.688;-2.4908,1.1454,.3215;1.2714,-.9882,1.7039;.5407,-1.6143,1.4905;1.0095,-.1458,1.2685;-1.0437,-2.0649,-1.5499;-1.6154,-2.5618,-2.1479;-.1388,-2.0947,-1.9419;-1.5387,.6233,-1.13;-1.4189,-.3364,-1.2988;-1.3477,1.0695,-1.9858;-.3743,-.0929,3.9042;-1.2101,-.4684,3.5589;.3013,-.4232,3.2805;.5558,1.3983,.4733;-.1952,1.134,-.1077;.156,1.8891,1.2197;2.8163,1.4978,-1.027;3.404,2.2442,-.8588;2.0377,1.6157,-.436;-2.6661,-.9855,2.5536;-2.8638,-.162,2.0435;1.6212,-.2556,-3.257;-3.5054,-1.2895,2.9194;2.1469,1.0637,-2.6644; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF107/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 CONF107 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.1865702417 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) -0.0453754800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.180522 0.000000 6.671414 4.131863 0.000000 2.817164 7.072977 5.142288 0.000000 3.045216 6.605548 4.994432 0.990970 0.000000 2.737634 6.801924 6.476958 4.480290 4.922439 0.000000 3.159485 6.821612 7.046974 5.244919 5.579118 0.965186 0.000000 3.427479 7.958345 5.774936 0.965283 1.565263 5.221984 6.012457 0.000000 1.751098 6.841020 6.456363 3.768383 4.165470 0.988077 1.551306 4.493463 0.000000 6.872415 0.986698 4.657781 7.134050 6.730952 6.268309 6.176675 8.061763 6.379889 0.000000 7.559931 1.567381 5.561323 7.989587 7.548602 6.945284 6.746410 8.919202 7.069287 0.964688 0.000000 6.272872 4.693297 0.978880 4.432852 4.260497 6.431902 7.072926 4.982709 6.280530 5.219447 6.134308 0.000000 5.570210 5.078363 1.559605 3.733370 3.742404 5.655569 6.365110 4.302443 5.512639 5.445260 6.396969 0.979167 0.000000 3.865154 5.932578 5.172349 2.718518 1.735248 5.820695 6.273294 3.197855 5.056335 6.149584 6.850066 4.508769 4.334745 0.000000 4.376729 5.110498 4.359551 3.119340 2.206777 5.939620 6.386177 3.704428 5.295201 5.425883 6.149823 3.751100 3.728620 0.980897 0.000000 3.326970 5.734171 5.550622 2.997367 2.133362 5.316602 5.651355 3.605410 4.528269 5.811071 6.452878 5.011507 4.783759 0.977885 1.538733 0.000000 6.603964 3.133256 3.737179 6.635763 6.613507 5.177471 5.312199 7.530196 5.609477 2.824238 3.564844 4.480374 4.394250 6.755611 6.093399 6.564701 0.000000 6.605084 2.294717 3.990366 6.772764 6.618614 5.412647 5.439723 7.697908 5.747914 1.863797 2.593343 4.695083 4.720691 6.518330 5.829953 6.259000 0.977013 0.000000 5.687966 3.524914 3.610613 5.787050 5.834214 4.252036 4.465934 6.686077 4.667434 3.181974 4.006251 4.190912 3.916136 6.128685 5.558029 5.916037 0.979154 1.549564 0.000000 5.457776 3.524649 3.060035 4.323576 3.635503 6.260945 6.649006 5.030125 5.870682 4.044693 4.804770 2.763578 3.105855 2.817581 1.849730 3.090354 4.835019 4.504863 4.540698 0.000000 5.596672 3.808855 2.176515 4.124109 3.598567 6.194566 6.689935 4.795668 5.877246 4.353475 5.202025 1.780722 2.187691 3.217859 2.300670 3.627673 4.574833 4.433491 4.262911 0.985599 0.000000 4.863639 3.080666 3.260845 4.210281 3.600910 5.467223 5.779666 5.037116 5.121655 3.392597 4.183227 3.126826 3.259586 2.906935 2.084064 2.881779 4.211293 3.828350 3.849219 0.983807 1.557381 0.000000 4.355090 6.042921 3.203587 2.722594 3.174737 4.318549 5.163831 3.306718 4.171184 6.144826 7.099738 2.778590 1.804442 4.373941 4.120565 4.657495 4.760692 5.206249 3.987805 4.135957 3.457920 3.980173 0.000000 4.849025 6.878473 3.784905 3.198585 3.829852 4.616614 5.521012 3.583485 4.556375 6.963223 7.919420 3.393931 2.433412 5.192776 5.006457 5.503475 5.301448 5.866205 4.539593 5.064194 4.334086 4.939495 0.965050 0.000000 3.685980 6.378482 3.830945 1.742146 2.281598 4.224339 5.079513 2.340250 3.860031 6.469307 7.400942 3.240363 2.348328 3.678868 3.613512 3.983356 5.420190 5.745991 4.599263 4.062598 3.531808 3.927214 0.986616 1.562346 0.000000 4.016860 4.593321 3.863719 4.211425 4.416697 2.758295 3.241726 5.105874 3.029027 4.283571 5.148001 4.036709 3.417499 5.053617 4.716860 4.819358 2.786428 3.145769 1.812692 4.303983 4.024547 3.582897 2.765484 3.344696 3.163277 0.000000 3.957599 5.010966 3.405247 3.546545 3.842799 3.126970 3.810304 4.383706 3.231649 4.872835 5.791137 3.410120 2.648943 4.694666 4.372530 4.633160 3.353637 3.781533 2.443423 4.083947 3.640436 3.538949 1.786490 2.389970 2.267955 0.981790 0.000000 3.433735 5.329999 4.798987 4.180634 4.492383 1.780118 2.303994 5.051469 2.165999 4.905491 5.697340 4.883296 4.183023 5.254986 5.090347 4.905163 3.542544 3.857062 2.576025 4.970637 4.780417 4.197989 3.179108 3.644718 3.387486 0.983842 1.566340 0.000000 7.706152 1.779314 3.279038 6.931423 6.397496 7.671022 7.881915 7.702089 7.602520 2.747437 3.284262 3.769269 4.444630 5.668758 4.718308 5.761771 4.006746 3.478903 4.341541 2.889841 2.996285 2.977390 5.838159 6.653110 6.183798 5.216443 5.312406 6.081941 0.000000 7.704236 2.131236 2.570229 6.806105 6.393288 7.441172 7.719106 7.570191 7.456446 2.975140 3.641660 3.242836 3.913166 5.920362 4.972719 6.065285 3.457702 3.139394 3.837396 3.141477 2.942181 3.205738 5.355024 6.092153 5.835332 4.825454 4.863979 5.755610 0.979168 0.000000 6.987438 2.173667 3.023452 6.102752 5.510087 7.233430 7.496594 6.850604 7.056258 3.029057 3.670070 3.279727 3.921226 4.715170 3.757721 4.854936 4.243266 3.753339 4.360336 1.935441 2.163316 2.151022 5.276055 6.141227 5.500972 4.892118 4.892497 5.716708 0.977012 1.537453 0.000000 4.171640 3.030499 4.253245 4.576917 4.179096 4.236537 4.326066 5.520813 4.026372 2.775155 3.511573 4.335403 4.186601 3.779528 3.309973 3.303991 3.549133 3.080190 3.060858 2.778863 3.179696 1.795118 4.318105 5.221840 4.303136 2.749183 3.170029 3.127064 3.854791 4.015403 3.356045 0.000000 3.896138 3.427525 3.914991 4.255800 4.064189 3.527425 3.734891 5.218063 3.449656 3.127714 3.957486 4.034687 3.714055 4.079496 3.652055 3.691041 3.022437 2.810479 2.335449 3.152272 3.263244 2.232292 3.610148 4.454044 3.713750 1.763742 2.253503 2.204418 4.199140 4.128166 3.761864 0.985617 0.000000 5.086349 2.211200 4.368364 5.512796 5.108645 4.841224 4.819599 6.455413 4.774083 1.820644 2.536810 4.639452 4.630045 4.605578 4.032213 4.156985 3.125139 2.443325 2.892277 3.123684 3.534750 2.207163 4.974292 5.855623 5.094351 3.161432 3.711533 3.634203 3.378743 3.591042 3.100793 0.978585 1.566940 0.000000 2.791436 5.490890 6.261609 3.970225 3.432488 4.397054 4.438482 4.727945 3.672075 5.255872 5.767700 5.962756 5.650836 2.825297 3.108988 1.868147 6.148711 5.750040 5.487073 4.003146 4.604482 3.351888 5.278819 6.113617 4.740823 4.443079 4.623262 4.294310 6.084984 6.411566 5.345141 2.714937 3.169598 3.503985 0.000000 3.467690 5.793923 7.056162 4.886100 4.322113 4.994520 4.872642 5.596852 4.305817 5.499394 5.865508 6.801608 6.547837 3.531404 3.821869 2.560149 6.704686 6.206928 6.111385 4.643724 5.348410 3.996359 6.231229 7.067779 5.705294 5.208712 5.487526 5.022773 6.513324 6.940005 5.820299 3.256122 3.840645 3.872418 0.964791 0.000000 3.184297 4.550198 5.573940 4.152873 3.643490 4.192419 4.216370 5.015050 3.640257 4.286918 4.832442 5.398522 5.140768 3.054382 3.029086 2.228501 5.222053 4.782106 4.615432 3.456461 4.047861 2.658076 4.927732 5.807471 4.557577 3.775787 4.062343 3.763043 5.251141 5.554350 4.580950 1.752207 2.307685 2.521278 0.984582 1.562226 0.000000 7.640574 3.349615 1.823314 6.625599 6.475218 6.932060 7.327510 7.361327 7.112920 3.838620 4.629977 2.795305 3.238242 6.495926 5.632955 6.683828 2.730929 2.977948 3.090915 4.028081 3.436361 3.983269 4.542634 5.068785 5.275078 4.174620 4.100926 5.154258 2.805917 1.843364 3.106400 4.515548 4.204760 4.243367 7.003105 7.675973 6.150531 0.000000 7.223820 3.092220 2.367896 6.552971 6.459843 6.247994 6.573870 7.356763 6.520769 3.336068 4.146468 3.285011 3.490159 6.546018 5.743313 6.600422 1.751559 2.119013 2.194067 4.230510 3.742288 3.950073 4.454874 4.988505 5.200356 3.527510 3.645424 4.477718 3.108750 2.263820 3.408200 4.073486 3.664524 3.742244 6.666775 7.314211 5.773415 0.988587 0.000000 0.978505 7.128339 6.108520 1.851904 2.208039 3.159453 3.778395 2.468166 2.253616 6.942308 7.704778 5.610859 4.882030 3.348773 3.865049 3.042302 6.548876 6.612947 5.628260 5.026881 5.054893 4.567907 3.645506 4.126038 2.865200 3.909190 3.617058 3.490876 7.435789 7.383610 6.671505 4.217352 3.892082 5.175600 3.078184 3.895965 3.410697 7.257824 6.943976 0.000000 8.491787 4.078668 2.468909 7.412565 7.316986 7.632373 8.036248 8.108111 7.882268 4.555392 5.263665 3.427898 3.874702 7.404682 6.541559 7.625580 3.223503 3.585875 3.702379 4.938218 4.303249 4.941483 5.160974 5.555940 5.967778 4.891229 4.801600 5.855009 3.493671 2.520283 3.920691 5.449865 5.098494 5.137920 7.956587 8.631438 7.101061 0.964770 1.565298 8.093146 0.000000 0.979421 6.558172 6.492274 3.080370 2.994361 3.141774 3.383322 3.785317 2.221538 6.255205 6.889439 6.124758 5.542623 3.358715 3.839184 2.645330 6.366044 6.228241 5.516421 4.904986 5.197533 4.268929 4.605495 5.250329 3.965087 4.016492 4.066938 3.559904 7.130240 7.235045 6.399919 3.533991 3.467997 4.441948 1.821352 2.496771 2.298279 7.388573 6.983799 1.538862 8.286446 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:3.858,.7315,.3166;-3.1601,.4702,1.8123;-2.1426,-1.2888,-1.7853;2.9551,-1.5015,-1.1446;2.5921,-1.9583,-.3436;2.6411,2.9486,-.7313;2.6075,3.6121,-.0311;3.567,-2.1238,-1.5569;3.1085,2.1751,-.332;-2.7772,1.3617,1.9918;-3.2246,1.7062,2.774;-1.4051,-1.9316,-1.8179;-.6362,-1.4328,-2.1623;1.9287,-2.5091,1.1623;.9556,-2.4615,1.0487;2.1313,-1.7375,1.7277;-2.4902,2.2611,-.6699;-2.6056,2.0908,.2852;-1.5321,2.1395,-.8312;-.8295,-2.0056,.8841;-.9967,-2.0237,-.087;-.5954,-1.0697,1.0767;.8631,-.5225,-2.586;1.1066,-.4019,-3.512;1.653,-.9097,-2.1392;.2089,1.6903,-1.0617;.4307,.9374,-1.6515;1.0392,2.2102,-.9711;-3.5708,-1.1344,1.1623;-3.6798,-.8586,.2292;-2.6887,-1.5542,1.1766;-.1558,.6305,1.4487;-.0199,1.023,.5548;-1.0101,.9847,1.7687;2.2669,-.0325,2.4791;2.4003,.1711,3.4127;1.3655,.2895,2.2484;-3.5215,-.1407,-1.4613;-3.1904,.77,-1.2652;3.638,-.0148,-.2768;-4.2506,-.039,-2.0848;3.3629,.5279,1.1367; 0.4056762 0.2458347 0.2356249 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= 1.52D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74825818807 -1070.74825819 1 1.067091061761e+03 -5.119157349189e+03 1.687163059454e+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. PT10906.800S Tue Nov 5 03:38:00 2024 -19.13045 -19.13016 -19.12926 -19.12907 -19.12785 -19.12125 -19.11915 -19.11707 -19.11670 -19.11585 -19.11539 -19.11377 -19.11306 -19.11113 -1.03022 -1.02544 -1.02191 -1.01736 -1.01612 -1.01397 -1.00985 -1.00788 -1.00160 -1.00032 -0.99712 -0.99349 -0.99186 -0.98584 -0.54836 -0.54415 -0.54169 -0.53801 -0.53666 -0.53294 -0.52853 -0.52811 -0.52665 -0.52534 -0.52390 -0.52180 -0.52070 -0.51781 -0.44806 -0.43822 -0.43375 -0.41852 -0.41477 -0.40606 -0.40361 -0.40248 -0.39641 -0.38916 -0.38428 -0.37998 -0.37428 -0.36312 -0.33188 -0.33064 -0.32875 -0.32729 -0.32576 -0.32414 -0.32072 -0.32002 -0.31900 -0.31865 -0.31709 -0.31459 -0.31355 -0.31233 -0.00020 0.02674 0.03727 0.04345 0.05747 0.06688 0.06970 0.07948 0.09324 0.09816 0.10367 0.10585 0.11240 0.11721 0.11764 0.11944 0.13296 0.13704 0.13977 0.14829 0.15299 0.15538 0.15664 0.15835 0.16553 0.17217 0.17820 0.18306 0.18861 0.19275 0.19504 0.20118 0.20456 0.20678 0.21122 0.21738 0.22031 0.22440 0.22571 0.23394 0.23727 0.24338 0.24452 0.24888 0.25019 0.25711 0.26229 0.26361 0.26562 0.26962 0.27266 0.27545 0.27819 0.27892 0.28345 0.28749 0.29032 0.29281 0.29521 0.29636 0.29700 0.29896 0.30069 0.30653 0.31243 0.32118 0.32648 0.34340 0.35577 0.37270 0.38813 0.41643 0.43064 0.43978 0.44434 0.45438 0.47122 0.47338 0.47385 0.48192 0.50330 0.50707 0.51175 0.52252 0.52888 0.53454 0.54416 0.54863 0.55422 0.56554 0.56650 0.57061 0.57682 0.59354 0.59629 0.60136 0.60451 0.61263 0.62359 0.62807 0.63742 0.64521 0.64861 0.65949 0.66625 0.67540 0.67949 0.69039 0.69942 0.70529 0.71863 0.72832 0.94366 0.95302 0.95756 0.96099 0.97095 0.98100 0.98614 0.99572 0.99928 1.00688 1.01335 1.01851 1.02244 1.02976 1.04070 1.04348 1.04532 1.05038 1.05266 1.05663 1.06416 1.06923 1.07612 1.07828 1.08479 1.09050 1.09900 1.10106 1.10786 1.11599 1.11807 1.12242 1.12938 1.13218 1.13576 1.14305 1.15403 1.16574 1.16912 1.17513 1.18314 1.20491 1.25128 1.25502 1.26883 1.28703 1.28917 1.29827 1.30204 1.30749 1.30992 1.31963 1.32172 1.32691 1.33603 1.33939 1.33999 1.35729 1.36631 1.37584 1.38234 1.39396 1.40438 1.41127 1.41722 1.42369 1.43399 1.43787 1.43907 1.44970 1.46079 1.46943 1.48158 1.48549 1.50168 1.51317 1.51959 1.53037 1.53906 1.55472 1.56128 1.57020 1.57697 1.58362 1.60025 1.60435 1.61437 1.62611 1.63053 1.64032 1.65506 1.66147 1.67834 1.68709 1.69015 1.70748 1.71184 1.72104 1.74098 1.74745 1.75623 1.76593 1.77399 1.78264 1.79767 1.80565 1.81956 1.82209 1.83096 1.83845 1.86468 1.86766 2.03088 2.03517 2.04774 2.04958 2.05417 2.06344 2.17031 2.20936 2.21843 2.25688 2.27797 2.29059 2.30574 2.32067 2.32938 2.33264 2.35359 2.35965 2.36949 2.38123 2.39140 2.40065 2.42262 2.42775 2.44697 2.45790 2.47274 2.48924 2.52388 2.55343 2.56128 2.57575 2.59641 2.61246 2.68168 2.68841 2.69479 2.70267 2.71099 2.71775 2.73354 2.73634 2.74848 2.75311 2.77392 2.78204 2.80057 2.81011 2.82414 2.82999 2.84979 2.86020 2.87058 2.87234 2.89871 2.91891 3.07257 3.07748 3.08003 3.08278 3.08908 3.09912 3.10190 3.10399 3.10979 3.11466 3.11693 3.12241 3.12371 3.12811 3.14051 3.14482 3.14619 3.15163 3.15535 3.16089 3.16730 3.17123 3.17813 3.18235 3.19085 3.20142 3.21114 3.22025 3.29907 3.30374 3.30743 3.31346 3.31955 3.32706 3.33079 3.33714 3.35465 3.36158 3.36761 3.37662 3.38620 3.41431 3.68443 3.69253 3.70519 3.70776 3.72161 3.72556 3.73168 3.73376 3.73774 3.75701 3.75908 3.78893 3.79513 3.84456 3.90420 3.91664 3.92055 3.92725 3.93022 3.93349 3.94152 3.94895 3.95275 3.95652 3.96118 3.97220 3.98339 4.00301 5.01098 5.01599 5.02140 5.02420 5.03341 5.03592 5.04182 5.04640 5.05111 5.05836 5.06980 5.10012 5.13957 5.20223 5.36743 5.39449 5.39619 5.41337 5.43869 5.44103 5.45193 5.46400 5.47239 5.48746 5.49371 5.52806 5.53148 5.58326 5.65173 5.65800 5.66241 5.67311 5.67712 5.68459 5.68687 5.70950 5.72289 5.74139 5.75895 5.77709 5.78303 5.81909 49.88102 49.91059 49.91442 49.92044 49.92480 49.92823 49.93045 49.93569 49.93940 49.95093 49.95962 49.96743 49.97152 49.99483 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 -0.739266 0.403573 0.385116 -0.755342 0.423225 -0.748552 0.312986 0.340983 0.417911 -0.786173 0.368180 -0.780261 0.395218 -0.764744 0.402507 0.360938 -0.736317 0.369045 0.390079 -0.833930 0.407736 0.409799 -0.756958 0.346209 0.417925 -0.864444 0.408836 0.452725 -0.747966 0.380367 0.372207 -0.809479 0.402360 0.427612 -0.742111 0.357136 0.389070 -0.771968 0.405097 0.361809 0.353551 0.375313 -0.00000 0.9731 3.5982 0.4569 3.7554 -102.8514 -119.0846 -69.9941 -14.7674 -1.8754 21.9880 -5.5413 -21.7746 27.3160 -14.7674 -1.8754 21.9880 -73.6662 49.6891 13.2846 40.7994 -9.9890 -34.4061 17.1776 23.7096 22.8117 18.9262 -3655.6940 -1764.4344 -930.3327 -333.6798 99.8969 48.0258 178.0713 -16.5972 100.9847 -943.9084 -568.0127 -570.6573 236.6123 -66.1671 -113.7096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF107water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7482582 RMSD=9.753e-09 Dipole=-0.4573998,1.2031158,-0.7254065 Quadrupole=-3.5264086,14.7676266,-11.241218,13.7508724,-5.7053849,18.3139448 PG=C01 [X(H28O14)] 0 1.7267552172 0.6939877929 -3.4681325218 0 -0.6021887174 1.5537330166 3.269578666 0 -1.5772427305 -2.101838266 1.6087481685 0 1.502519451 -1.9443748316 -2.5062723708 0 2.1128048371 -1.784869481 -1.7419881042 0 -0.7913841497 1.7664711026 -3.5263849472 0 -0.6944150739 2.7237562421 -3.4503122856 0 1.8652203853 -2.6970987034 -2.989621255 0 0.1312501436 1.4128829496 -3.5305526602 0 -0.7748922821 2.3510577231 2.7145828473 0 -0.6545357965 3.1201704347 3.2843227225 0 -0.8839493143 -2.6320280091 1.1655229969 0 -1.0065146679 -2.4766767919 0.20655929 0 3.1023861644 -1.2470581104 -0.4219221627 0 2.5165795769 -1.2661266302 0.3646058351 0 3.1665532625 -0.2952032357 -0.6366638305 0 -2.9232628649 1.3573176994 1.1740294666 0 -2.2413697091 1.8320746788 1.6880166664 0 -2.4908336156 1.1454372836 0.3214716975 0 1.2713783888 -0.9882336127 1.7039154511 0 0.5406550129 -1.6142513222 1.4904901176 0 1.0095064661 -0.1458113171 1.268456182 0 -1.0437145158 -2.0649301795 -1.5498840049 0 -1.6153810628 -2.5618038151 -2.1479104219 0 -0.1388041148 -2.0946864065 -1.9418834735 0 -1.538681881 0.623296865 -1.1299518198 0 -1.4188621176 -0.3364126296 -1.2988099873 0 -1.3476778807 1.0694506024 -1.9857615438 0 -0.3743056224 -0.092867136 3.9041931835 0 -1.2100879517 -0.4683753169 3.5588946269 0 0.3012769933 -0.4232491134 3.2805033516 0 0.5557754872 1.3983329243 0.4733499 0 -0.1951875857 1.1340270578 -0.1077166178 0 0.1559691163 1.8890505432 1.2196606031 0 2.8162688202 1.4978060211 -1.0270360561 0 3.4039669016 2.2442168641 -0.8587980591 0 2.0376566553 1.6157033854 -0.4360495625 0 -2.6660737467 -0.9854832994 2.5535614578 0 -2.8637519637 -0.1620397597 2.0434951218 0 1.6212331373 -0.2556163443 -3.2569725667 0 -3.5054243102 -1.2895261033 2.9193876593 0 2.1469425682 1.0636818972 -2.6643702878 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7268,.694,-3.4681;-.6022,1.5537,3.2696;-1.5772,-2.1018,1.6087;1.5025,-1.9444,-2.5063;2.1128,-1.7849,-1.742;-.7914,1.7665,-3.5264;-.6944,2.7238,-3.4503;1.8652,-2.6971,-2.9896;.1313,1.4129,-3.5306;-.7749,2.3511,2.7146;-.6545,3.1202,3.2843;-.8839,-2.632,1.1655;-1.0065,-2.4767,.2066;3.1024,-1.2471,-.4219;2.5166,-1.2661,.3646;3.1666,-.2952,-.6367;-2.9233,1.3573,1.174;-2.2414,1.8321,1.688;-2.4908,1.1454,.3215;1.2714,-.9882,1.7039;.5407,-1.6143,1.4905;1.0095,-.1458,1.2685;-1.0437,-2.0649,-1.5499;-1.6154,-2.5618,-2.1479;-.1388,-2.0947,-1.9419;-1.5387,.6233,-1.13;-1.4189,-.3364,-1.2988;-1.3477,1.0695,-1.9858;-.3743,-.0929,3.9042;-1.2101,-.4684,3.5589;.3013,-.4232,3.2805;.5558,1.3983,.4733;-.1952,1.134,-.1077;.156,1.8891,1.2197;2.8163,1.4978,-1.027;3.404,2.2442,-.8588;2.0377,1.6157,-.436;-2.6661,-.9855,2.5536;-2.8638,-.162,2.0435;1.6212,-.2556,-3.257;-3.5054,-1.2895,2.9194;2.1469,1.0637,-2.6644; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF107/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 CONF107 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1294.1865702417 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) -0.0453754800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.180522 0.000000 6.671414 4.131863 0.000000 2.817164 7.072977 5.142288 0.000000 3.045216 6.605548 4.994432 0.990970 0.000000 2.737634 6.801924 6.476958 4.480290 4.922439 0.000000 3.159485 6.821612 7.046974 5.244919 5.579118 0.965186 0.000000 3.427479 7.958345 5.774936 0.965283 1.565263 5.221984 6.012457 0.000000 1.751098 6.841020 6.456363 3.768383 4.165470 0.988077 1.551306 4.493463 0.000000 6.872415 0.986698 4.657781 7.134050 6.730952 6.268309 6.176675 8.061763 6.379889 0.000000 7.559931 1.567381 5.561323 7.989587 7.548602 6.945284 6.746410 8.919202 7.069287 0.964688 0.000000 6.272872 4.693297 0.978880 4.432852 4.260497 6.431902 7.072926 4.982709 6.280530 5.219447 6.134308 0.000000 5.570210 5.078363 1.559605 3.733370 3.742404 5.655569 6.365110 4.302443 5.512639 5.445260 6.396969 0.979167 0.000000 3.865154 5.932578 5.172349 2.718518 1.735248 5.820695 6.273294 3.197855 5.056335 6.149584 6.850066 4.508769 4.334745 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5.197533 4.268929 4.605495 5.250329 3.965087 4.016492 4.066938 3.559904 7.130240 7.235045 6.399919 3.533991 3.467997 4.441948 1.821352 2.496771 2.298279 7.388573 6.983799 1.538862 8.286446 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:3.858,.7315,.3166;-3.1601,.4702,1.8123;-2.1426,-1.2888,-1.7853;2.9551,-1.5015,-1.1446;2.5921,-1.9583,-.3436;2.6411,2.9486,-.7313;2.6075,3.6121,-.0311;3.567,-2.1238,-1.5569;3.1085,2.1751,-.332;-2.7772,1.3617,1.9918;-3.2246,1.7062,2.774;-1.4051,-1.9316,-1.8179;-.6362,-1.4328,-2.1623;1.9287,-2.5091,1.1623;.9556,-2.4615,1.0487;2.1313,-1.7375,1.7277;-2.4902,2.2611,-.6699;-2.6056,2.0908,.2852;-1.5321,2.1395,-.8312;-.8295,-2.0056,.8841;-.9967,-2.0237,-.087;-.5954,-1.0697,1.0767;.8631,-.5225,-2.586;1.1066,-.4019,-3.512;1.653,-.9097,-2.1392;.2089,1.6903,-1.0617;.4307,.9374,-1.6515;1.0392,2.2102,-.9711;-3.5708,-1.1344,1.1623;-3.6798,-.8586,.2292;-2.6887,-1.5542,1.1766;-.1558,.6305,1.4487;-.0199,1.023,.5548;-1.0101,.9847,1.7687;2.2669,-.0325,2.4791;2.4003,.1711,3.4127;1.3655,.2895,2.2484;-3.5215,-.1407,-1.4613;-3.1904,.77,-1.2652;3.638,-.0148,-.2768;-4.2506,-.039,-2.0848;3.3629,.5279,1.1367; 0.4056762 0.2458347 0.2356249 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= 7.79D-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= 875 875 875 875 875 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75925300292 -1070.78521364737 -0.025960644454 -1070.78531570629 -0.000102058922 -1070.78533404646 -0.000018340171 -1070.78534360796 -0.000009561494 -1070.78534368746 -0.000000079505 -1070.78534370459 -0.000000017127 -1070.78534370492 -0.000000000334 -1070.78534370 8 1.066995768666e+03 -5.119494138504e+03 1.687558056347e+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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0.23237 0.23768 0.24037 0.24424 0.24515 0.25259 0.25893 0.26137 0.26200 0.26424 0.26905 0.27081 0.27373 0.27519 0.27873 0.28223 0.28504 0.28690 0.28999 0.29138 0.29245 0.29565 0.29831 0.30256 0.30496 0.31170 0.32137 0.33162 0.34186 0.36226 0.37045 0.39670 0.41004 0.42104 0.42902 0.43615 0.44938 0.45404 0.45900 0.46111 0.46703 0.47665 0.48186 0.48588 0.49779 0.50325 0.51161 0.51579 0.52029 0.52777 0.52964 0.53271 0.53557 0.54008 0.54669 0.55257 0.55418 0.56005 0.56355 0.56788 0.57262 0.57625 0.58689 0.59644 0.60203 0.60464 0.61173 0.61862 0.62523 0.63771 0.64275 0.65014 0.65772 0.66358 0.67021 0.67178 0.68039 0.68512 0.69292 0.70096 0.70445 0.71215 0.72116 0.72278 0.73506 0.74055 0.74704 0.76277 0.77117 0.77532 0.78449 0.79033 0.79411 0.79579 0.80973 0.81721 0.82471 0.82952 0.83437 0.84182 0.84981 0.85221 0.85517 0.86194 0.86900 0.87162 0.87804 0.88052 0.89138 0.89154 0.89467 0.89871 0.90319 0.90868 0.91537 0.92080 0.92430 0.92608 0.93495 0.93783 0.94427 0.94789 0.95334 0.95829 0.96359 0.96645 0.96864 0.97170 0.98399 0.98700 0.99221 0.99565 1.00420 1.00986 1.01493 1.01741 1.02653 1.02849 1.03642 1.04365 1.04644 1.05033 1.05141 1.05912 1.06247 1.06307 1.06549 1.07016 1.07657 1.07854 1.09181 1.09449 1.09822 1.10104 1.10337 1.10866 1.11483 1.12285 1.12582 1.13186 1.13625 1.14228 1.14859 1.15217 1.16200 1.17098 1.17738 1.18120 1.18238 1.19267 1.19846 1.20548 1.20989 1.21300 1.22721 1.23114 1.23506 1.24217 1.25027 1.25308 1.26039 1.26373 1.27503 1.28560 1.28988 1.30365 1.31008 1.31765 1.32719 1.33370 1.34209 1.34598 1.34883 1.35780 1.36334 1.37367 1.38001 1.38537 1.39414 1.40317 1.40906 1.41700 1.43230 1.44164 1.44492 1.45184 1.46130 1.46220 1.47535 1.48291 1.49511 1.50208 1.50471 1.51179 1.52072 1.53059 1.53215 1.53825 1.54918 1.55547 1.56249 1.56699 1.57254 1.58044 1.59414 1.60068 1.60622 1.61551 1.62570 1.63954 1.64560 1.65796 1.68183 1.68670 1.71231 1.71692 1.73824 1.74816 1.75500 1.77012 1.77258 1.79544 1.80191 1.83108 1.84437 1.85139 1.86341 1.87207 1.88586 1.91055 1.93965 1.94891 1.95920 1.99634 2.03989 2.05386 2.06208 2.07681 2.08135 2.10160 2.12272 2.13531 2.14745 2.16202 2.18705 2.20306 2.21679 2.22511 2.23529 2.25971 2.26208 2.27507 2.28369 2.29481 2.30991 2.32752 2.33138 2.33418 2.34413 2.36881 2.37765 2.45004 2.71156 2.72425 2.72765 2.73502 2.74190 2.74893 2.76305 2.77247 2.77764 2.79686 2.79722 2.81934 2.82726 2.83651 2.85328 2.86313 2.87119 2.89134 2.89912 2.92651 2.96200 2.96693 2.97343 2.99541 2.99931 3.02695 3.03610 3.08765 3.11093 3.13360 3.14165 3.16588 3.18103 3.18969 3.19183 3.19935 3.20975 3.21889 3.22961 3.23319 3.23893 3.24938 3.25939 3.27322 3.28544 3.29518 3.31414 3.31943 3.32638 3.33104 3.33737 3.34023 3.35132 3.36205 3.36781 3.37698 3.38049 3.38596 3.40088 3.40938 3.41243 3.42015 3.42501 3.42833 3.43289 3.44426 3.44550 3.45618 3.46297 3.46395 3.47314 3.47410 3.48119 3.48584 3.49322 3.49601 3.50206 3.50873 3.51237 3.51949 3.52617 3.52886 3.53902 3.54869 3.55642 3.56527 3.57213 3.58115 3.58808 3.59986 3.60197 3.60822 3.62202 3.63097 3.63297 3.65550 3.69844 3.79356 3.80521 3.82884 3.83464 3.83987 3.84765 3.87911 3.91686 3.92951 3.95570 3.97597 3.99199 4.00131 4.00399 4.02446 4.02640 4.03165 4.04592 4.05854 4.07175 4.07888 4.09566 4.12109 4.13368 4.14661 4.15095 4.15257 4.17360 4.17621 4.18223 4.18933 4.19739 4.20415 4.22073 4.22486 4.23344 4.24792 4.25635 4.26703 4.28693 4.29077 4.30588 4.31591 4.33486 4.34246 4.34373 4.35601 4.36812 4.37201 4.38162 4.39519 4.40664 4.41121 4.43316 4.45110 4.46208 4.50281 4.64008 4.64251 4.64838 4.65531 4.66249 4.66395 4.71918 4.72155 4.73967 4.76018 4.77573 4.79847 4.82482 4.83182 4.84414 4.85122 4.85883 4.87005 4.87466 4.87765 4.88824 4.89351 4.89632 4.90351 4.91774 4.95729 4.96019 4.98055 5.03920 5.04259 5.04640 5.04939 5.05270 5.06043 5.06980 5.15587 5.15868 5.16922 5.17439 5.17997 5.18616 5.19668 5.20904 5.21153 5.21787 5.21999 5.23884 5.24341 5.25698 5.25930 5.26374 5.26948 5.27994 5.28757 5.29304 5.30002 5.30097 5.31142 5.31822 5.32549 5.33032 5.33591 5.33842 5.34556 5.35168 5.35892 5.35966 5.37027 5.37277 5.37837 5.38919 5.39515 5.39778 5.40055 5.40921 5.42126 5.42830 5.43176 5.43706 5.44271 5.44891 5.45535 5.46069 5.46303 5.47359 5.47626 5.48515 5.49100 5.50248 5.50505 5.52238 5.53917 5.54521 5.55051 5.55515 5.56682 5.57691 5.58059 5.58165 5.58696 5.59082 5.59270 5.59601 5.59676 5.60386 5.60711 5.60967 5.61659 5.62398 5.63102 5.64549 5.65208 5.66351 5.67601 5.67815 5.69128 5.70220 5.71411 5.72732 5.73664 5.74307 5.75400 5.76193 5.77648 5.79354 5.79877 5.80626 5.83511 5.85866 5.88267 5.88561 5.89463 5.90663 5.92203 5.93909 5.95373 5.95812 5.97159 5.99167 6.02658 6.94168 6.95680 6.95942 6.96026 6.96977 6.97489 6.98793 6.99306 7.00351 7.01227 7.01381 7.01854 7.02420 7.03037 7.03798 7.04195 7.05122 7.05758 7.07306 7.07462 7.08133 7.09347 7.11331 7.12623 7.14780 7.16100 7.16334 7.20565 14.36550 14.37114 14.37433 14.37672 14.38257 14.38803 14.39102 14.39209 14.39507 14.39779 14.39889 14.40072 14.40700 14.40833 14.40969 14.41274 14.41541 14.41917 14.42264 14.42576 14.43108 14.44008 14.44077 14.44423 14.45121 14.45431 14.45833 14.46426 14.46537 14.47177 14.47723 14.48017 14.48519 14.49428 14.49653 14.50359 14.50710 14.51027 14.51375 14.53266 14.56016 14.60905 14.66601 14.66934 14.67405 14.67540 14.68136 14.68276 14.69152 14.69741 14.70030 14.70862 14.71721 14.72211 14.73612 14.81867 15.04791 15.06005 15.06178 15.06306 15.06686 15.07227 15.07744 15.07890 15.07988 15.08401 15.08608 15.08801 15.08935 15.09662 50.01693 50.02211 50.03106 50.03308 50.04552 50.05380 50.06135 50.06374 50.07868 50.08992 50.09744 50.10076 50.11848 50.16756 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 -0.833013 0.439678 0.431560 -0.796161 0.499272 -0.813878 0.290563 0.306902 0.505491 -0.749950 0.325996 -0.891224 0.445149 -0.835404 0.436456 0.380464 -0.815260 0.381364 0.424043 -0.979081 0.471604 0.514734 -0.789171 0.305415 0.486387 -0.897869 0.444080 0.459217 -0.796524 0.404877 0.378576 -0.876280 0.480646 0.413703 -0.735845 0.320617 0.436643 -0.769033 0.463044 0.406755 0.315841 0.409619 -0.00000 0.9683 3.4440 0.3973 3.5995 -101.0959 -117.1254 -69.5792 -14.4315 -2.0453 21.1834 -5.1624 -21.1919 26.3543 -14.4315 -2.0453 21.1834 -72.0663 47.4318 13.1786 39.3316 -10.0826 -33.5450 16.9001 23.4247 21.6893 18.2291 -3609.3375 -1739.9190 -931.0041 -323.9904 95.7344 44.8966 170.5641 -17.2863 98.8358 -931.0700 -562.0820 -563.3767 229.0073 -65.5046 -110.7914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7853437 RMSD=7.172e-09 Dipole=-0.441257,1.1413466,-0.712809 Quadrupole=-3.4362857,14.1507262,-10.7144406,13.2121227,-5.5499647,17.8922265 PG=C01 [X(H28O14)] 0 1.7267552172 0.6939877929 -3.4681325218 0 -0.6021887174 1.5537330166 3.269578666 0 -1.5772427305 -2.101838266 1.6087481685 0 1.502519451 -1.9443748316 -2.5062723708 0 2.1128048371 -1.784869481 -1.7419881042 0 -0.7913841497 1.7664711026 -3.5263849472 0 -0.6944150739 2.7237562421 -3.4503122856 0 1.8652203853 -2.6970987034 -2.989621255 0 0.1312501436 1.4128829496 -3.5305526602 0 -0.7748922821 2.3510577231 2.7145828473 0 -0.6545357965 3.1201704347 3.2843227225 0 -0.8839493143 -2.6320280091 1.1655229969 0 -1.0065146679 -2.4766767919 0.20655929 0 3.1023861644 -1.2470581104 -0.4219221627 0 2.5165795769 -1.2661266302 0.3646058351 0 3.1665532625 -0.2952032357 -0.6366638305 0 -2.9232628649 1.3573176994 1.1740294666 0 -2.2413697091 1.8320746788 1.6880166664 0 -2.4908336156 1.1454372836 0.3214716975 0 1.2713783888 -0.9882336127 1.7039154511 0 0.5406550129 -1.6142513222 1.4904901176 0 1.0095064661 -0.1458113171 1.268456182 0 -1.0437145158 -2.0649301795 -1.5498840049 0 -1.6153810628 -2.5618038151 -2.1479104219 0 -0.1388041148 -2.0946864065 -1.9418834735 0 -1.538681881 0.623296865 -1.1299518198 0 -1.4188621176 -0.3364126296 -1.2988099873 0 -1.3476778807 1.0694506024 -1.9857615438 0 -0.3743056224 -0.092867136 3.9041931835 0 -1.2100879517 -0.4683753169 3.5588946269 0 0.3012769933 -0.4232491134 3.2805033516 0 0.5557754872 1.3983329243 0.4733499 0 -0.1951875857 1.1340270578 -0.1077166178 0 0.1559691163 1.8890505432 1.2196606031 0 2.8162688202 1.4978060211 -1.0270360561 0 3.4039669016 2.2442168641 -0.8587980591 0 2.0376566553 1.6157033854 -0.4360495625 0 -2.6660737467 -0.9854832994 2.5535614578 0 -2.8637519637 -0.1620397597 2.0434951218 0 1.6212331373 -0.2556163443 -3.2569725667 0 -3.5054243102 -1.2895261033 2.9193876593 0 2.1469425682 1.0636818972 -2.6643702878