Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF196 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0242,1.8271,1.228;-3.2592,2.0356,-1.8682;-2.3149,-2.4656,1.5742;1.4569,.8787,1.0539;1.2812,.4495,1.9067;.3982,-3.4432,2.441;.533,-4.0845,3.1438;1.4682,.1382,.4036;-.5495,-3.5364,2.1469;-3.9963,2.0781,-1.2496;-4.5633,2.7903,-1.5528;-2.1251,-3.4072,1.742;-2.4939,-3.9007,1.0069;1.5357,-1.0804,-.8142;1.8702,-1.9444,-.4592;3.8914,.3998,-2.8634;-1.0152,1.604,-1.9831;-1.0597,.5467,-1.7214;-.7727,2.0988,-1.0904;.9891,1.9091,-3.5174;1.7979,1.4548,-3.1942;.9306,1.7669,-4.4641;3.0968,.6286,-2.3746;3.3902,1.1809,-1.5976;-.2599,1.7501,-2.6519;.2728,-.7767,3.0292;.1495,-.6258,3.9691;.4433,-1.7376,2.9192;3.7021,1.9464,-.1934;3.0327,1.6647,.4563;3.7046,2.9057,-.1851;-.4708,2.598,.2291;-1.27,2.5018,.774;.2263,2.0244,.6229;2.2253,-3.3362,.3416;2.2772,-4.1687,-.131;1.6217,-3.4728,1.0948;-1.0538,-.7302,-1.2857;-.107,-.9993,-1.2069;-1.419,-.7696,-.3714;-1.9436,-.689,1.291;-2.4846,.1225,1.3717;-3.4785,1.9499,.3609;-1.2019,-.5871,1.9171;-3.5831,2.2304,1.8962;2.1739,-.7187,-1.4557; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521551/Gau-2846995.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521551/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF196/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF196 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 6 8 9 10 10 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 29 29 32 32 35 35 38 38 40 41 41 33 42 43 45 10 12 41 5 8 30 34 26 7 9 28 37 14 12 11 43 13 15 39 46 35 23 18 19 25 38 32 21 22 25 23 24 46 29 27 28 44 30 31 33 34 36 37 39 40 41 42 44 1.9336 1.7938 0.9866 0.96 0.9632 0.9751 1.837 0.9708 0.9856 1.8595 1.7358 1.9443 0.9609 0.9967 1.7719 1.8194 1.7241 1.6319 0.9595 1.6966 0.9591 0.9922 1.691 0.9745 1.6445 0.9605 1.0901 1.0491 1.0194 1.3492 1.4427 0.9823 0.9591 1.5278 1.744 0.9974 1.8738 1.6295 0.9599 0.9821 1.8568 0.9745 0.9593 0.972 0.9849 0.9586 0.9748 0.9875 0.9853 1.7451 0.9786 0.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 33 33 33 42 42 43 12 5 5 5 8 8 30 4 7 7 7 9 9 28 2 2 11 3 3 9 8 8 8 15 15 39 18 18 19 21 21 22 16 16 16 21 21 24 5 5 5 27 27 28 24 24 30 4 19 19 33 1 15 15 36 18 18 39 14 3 3 3 40 40 42 1 14 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 33 35 35 35 38 38 38 39 41 41 41 41 41 41 42 46 42 43 45 43 45 45 41 8 30 34 30 34 34 26 9 28 37 28 37 37 11 43 43 9 13 13 15 39 46 39 46 46 19 25 25 22 25 25 21 24 46 24 46 46 27 28 44 28 44 44 30 31 31 29 33 34 34 32 36 37 37 39 40 40 38 40 42 44 42 44 44 41 23 94.4433 99.6646 123.0266 109.1011 121.2438 106.9433 157.0879 104.4516 128.5061 112.4319 95.5013 109.8851 104.0065 151.6287 106.6631 116.1947 115.851 101.1772 114.8108 101.4331 106.3907 111.8804 122.4338 107.8882 106.8683 121.3748 112.0883 95.2828 103.1911 116.896 109.7589 117.7398 105.2267 109.0741 108.6266 107.8428 116.0143 119.5924 119.3255 106.5569 119.0589 108.8348 101.7863 99.2694 122.1952 117.5419 90.0997 106.6039 117.9285 99.8269 107.8965 118.5351 106.5717 156.7172 107.8414 108.1951 107.4705 155.7942 120.4382 111.1661 107.0202 106.7304 109.6279 105.6938 164.38 99.3785 132.6482 98.9589 106.4414 112.7999 106.2981 161.3898 155.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 14 17 17 20 23 17 6 4 6 38 1 26 4 6 14 17 17 20 23 17 6 4 6 38 1 26 8 9 15 18 19 21 24 25 28 34 37 40 43 44 8 9 15 18 19 21 24 25 28 34 37 40 43 44 14 12 35 38 32 23 29 20 26 32 35 41 10 41 14 12 35 38 32 23 29 20 26 32 35 41 10 41 2 14 3 1 3 3 1 4 3 3 2 2 13 8 2 14 3 1 3 3 1 4 3 3 2 2 13 8 -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 -2 179.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.525 170.7237 177.1588 171.907 171.9436 173.08 172.9435 165.9274 177.729 171.1693 178.7889 176.0844 179.8782 176.029 190.0983 184.3794 184.8238 178.8619 184.6189 174.2102 178.9829 184.1009 189.8064 176.0696 186.5568 189.7263 166.8472 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 33 33 42 42 45 45 42 43 45 33 43 45 41 41 12 12 12 8 30 34 5 5 5 30 30 30 34 34 34 5 8 34 5 5 8 8 30 30 4 4 4 7 7 28 28 37 37 7 7 7 9 9 9 37 37 37 7 7 9 9 28 28 8 8 39 39 46 46 8 15 46 8 15 39 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 46 46 16 21 24 5 5 5 27 27 27 28 28 28 24 31 19 34 18 40 18 18 18 39 39 39 3 40 44 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 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 32 32 38 38 38 38 38 38 38 38 41 41 41 10 10 10 10 10 10 33 33 33 42 42 42 12 12 41 41 41 5 5 5 14 14 14 14 14 14 14 14 14 30 30 30 32 32 32 32 32 32 26 26 26 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 46 46 46 20 20 20 20 32 32 32 32 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 46 46 46 41 41 41 41 41 41 41 41 41 30 30 33 33 39 39 41 41 41 41 41 41 42 42 42 2 11 2 11 2 11 32 32 32 41 41 41 9 13 40 42 44 26 26 26 15 39 46 15 39 46 15 39 46 29 29 29 19 33 19 33 19 33 27 28 44 3 13 3 13 3 13 5 27 44 5 27 44 5 27 44 15 36 15 36 15 36 36 37 36 37 36 37 38 38 38 23 23 23 21 22 21 22 33 34 33 34 39 40 39 40 16 24 46 16 24 46 30 31 30 31 30 31 14 14 14 3 40 42 3 40 42 3 40 42 4 4 1 1 14 14 3 42 44 3 42 44 1 1 1 25.5081 -101.1236 -70.4269 162.9414 154.4882 27.8565 64.0112 -46.2427 -163.8428 -16.5592 85.2765 -149.9166 11.3687 -120.6633 76.5637 -160.6063 -38.5018 -48.2197 -157.5828 70.8841 -31.1482 91.2674 -148.8517 100.9295 -136.6549 -16.774 -152.9806 -30.565 89.3159 149.3247 35.9331 -76.1657 -126.283 -11.8178 -11.2524 103.2128 88.8263 -156.7085 -149.1362 75.6957 -25.4552 141.5477 -95.795 21.4731 144.1304 -83.8962 38.7611 134.5112 -14.6952 -135.159 -112.0519 98.7417 -21.722 5.0138 -144.1925 95.3437 -167.8946 59.8196 64.9327 -67.353 -41.4178 -173.7035 176.3071 51.7767 72.1039 -52.4265 -68.6859 166.7837 11.6518 129.7085 -96.2604 -28.4227 -148.065 74.8808 -46.0246 85.4138 65.9008 -162.6608 -70.4939 43.6874 174.0487 -71.7699 -76.6161 36.1056 38.5166 151.2383 25.4844 148.9873 -108.1979 162.3824 -74.1147 28.7001 -145.9077 94.2989 81.0207 -38.7727 -22.8445 -142.6379 164.598 -61.9054 49.6999 143.4724 42.7141 -77.2107 -87.2388 172.0029 52.0781 25.5655 -75.1928 164.8824 -13.2994 115.0046 15.9474 -100.4883 53.7263 -62.9403 165.1729 24.418 -90.4811 -82.1658 137.0792 22.1802 -166.8098 -46.6236 73.8562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1452.4964453352 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.43D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 39 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00083 0.00114 0.00224 0.00252 0.00323 0.00364 0.00381 0.00488 0.00503 0.00521 0.00586 0.00640 0.00750 0.00757 0.00813 0.00854 0.00957 0.01031 0.01099 0.01291 0.01342 0.01611 0.01708 0.01807 0.01960 0.02031 0.02145 0.02391 0.02574 0.02665 0.02772 0.03040 0.03072 0.03192 0.03415 0.03468 0.03629 0.03854 0.04054 0.04161 0.04198 0.04275 0.04354 0.04528 0.04663 0.04785 0.04877 0.05009 0.05075 0.05131 0.05300 0.05431 0.05454 0.05555 0.05570 0.05685 0.05839 0.05970 0.06020 0.06238 0.06325 0.06499 0.06553 0.06690 0.06762 0.06936 0.06968 0.07078 0.07280 0.07361 0.07590 0.07770 0.07981 0.08060 0.08275 0.08427 0.08701 0.08865 0.09091 0.09283 0.09646 0.09853 0.10455 0.11132 0.11568 0.11753 0.11979 0.12501 0.12985 0.13349 0.13613 0.14159 0.14705 0.15362 0.15470 0.15632 0.16773 0.18529 0.19180 0.30623 0.32505 0.36595 0.39656 0.41229 0.42346 0.44768 0.44959 0.46599 0.46890 0.47270 0.47936 0.48481 0.48896 0.49752 0.49975 0.50255 0.50715 0.51492 0.51618 0.52397 0.54382 0.54963 0.55318 0.55382 0.55496 0.55634 0.55663 0.55732 0.55775 0.57185 0.61930 -2.51615875e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 3.59389 3.46296 1.86175 1.82013 1.82968 1.84574 3.48986 1.84191 1.86324 3.48335 3.33314 3.57001 1.82139 1.87616 3.38263 3.46882 3.31568 3.17422 1.81756 3.28427 1.81706 1.86544 3.25914 1.84534 3.22095 1.82067 2.07647 1.97633 1.90892 2.55142 2.77167 1.85701 1.81675 2.97039 3.34157 1.87549 3.55288 3.17782 1.82074 1.86072 3.52253 1.84692 1.81682 1.84311 1.86149 1.81695 1.84603 1.86568 1.86216 3.34908 1.84964 1.84772 1.59739 1.74349 2.14980 1.88998 2.16142 1.86910 2.69213 1.82596 2.28032 1.97127 1.67052 1.92513 1.75695 2.73242 1.86255 2.04441 2.02594 1.76923 1.96337 1.78439 1.88105 2.05176 2.30456 1.97107 1.88403 2.25977 1.92722 1.64035 1.83262 2.00380 1.91388 2.11098 1.81653 1.89677 1.90485 1.89546 2.09213 2.21288 2.08795 1.86661 2.05995 1.95257 1.72071 1.74764 2.09666 2.05141 1.53610 1.85962 2.10541 1.78666 1.97564 2.25958 1.88383 2.69756 1.89945 1.90682 1.87771 2.72763 2.21669 2.03539 1.87548 1.85988 1.91719 1.84930 2.85723 1.65549 2.32200 1.73983 1.87966 2.00966 1.85930 2.82283 2.71870 3.09529 3.02595 2.92159 3.08543 2.98643 2.93681 2.95886 3.01132 2.88813 3.10194 2.97176 3.08946 3.01995 3.07681 3.07112 3.34565 3.25963 3.22826 3.14095 3.17643 3.01363 3.04979 3.23349 3.32906 3.04230 3.23769 3.40820 2.89655 0.30789 -2.48758 -1.29630 2.19142 2.56204 -0.23342 1.15377 -0.74623 -2.80684 -0.39854 1.36325 -2.71282 0.06805 -2.54325 1.49039 -2.70223 -0.54392 -0.92489 -2.86354 1.16929 -0.54615 1.52533 -2.60904 1.81079 -2.40091 -0.25210 -2.68155 -0.61007 1.53874 2.45971 0.45517 -1.49859 -2.16595 -0.13872 -0.14702 1.88022 1.58469 -2.67126 -2.60374 1.36905 -0.42727 2.49655 -1.34578 0.38286 2.82371 -1.44662 0.99423 2.38566 -0.16017 -2.34367 -1.90445 1.83291 -0.35059 0.09772 -2.44811 1.65157 -2.95649 0.71210 1.13169 -1.48291 -0.71928 2.94931 -2.95248 0.86842 1.59284 -0.86944 -0.93327 2.88764 0.33429 2.33581 -1.58803 -0.48435 -2.55502 1.33355 -0.96424 2.64544 0.95897 -1.71454 -1.26950 0.74041 3.01091 -1.26237 -1.35847 0.61356 0.64828 2.62031 -0.62983 1.61952 -2.86997 2.90469 -1.12915 0.66455 -2.53186 1.31362 1.34758 -1.09013 -0.40138 -2.83908 2.83586 -1.17309 0.81990 2.44417 0.76416 -1.37061 -1.63607 2.96711 0.83234 0.39109 -1.28891 2.85950 -0.07499 2.54199 0.28078 -1.78332 0.88882 -1.15260 2.84082 0.41741 -1.62857 -1.47050 2.38928 0.34330 -2.71251 -0.70887 1.45624 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 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-0.00051 -0.00018 -0.00061 0.00015 0.00017 0.00016 0.00002 -0.00001 0.00019 0.00004 0.00001 0.00021 -0.00001 -0.00004 0.00016 0.00052 0.00081 0.00005 0.00002 0.00040 0.00028 -0.00010 -0.00009 -0.00000 0.00000 0.00000 0.00009 0.00011 0.00003 -0.00017 3.59393 3.46297 1.86176 1.82013 1.82968 1.84574 3.48982 1.84189 1.86323 3.48348 3.33313 3.57032 1.82139 1.87615 3.38265 3.46878 3.31578 3.17432 1.81756 3.28422 1.81706 1.86545 3.25904 1.84535 3.22087 1.82067 2.07650 1.97634 1.90891 2.55133 2.77165 1.85701 1.81674 2.97040 3.34162 1.87548 3.55279 3.17789 1.82074 1.86071 3.52243 1.84691 1.81682 1.84310 1.86149 1.81695 1.84604 1.86569 1.86217 3.34888 1.84963 1.84772 1.59741 1.74349 2.14968 1.89009 2.16138 1.86914 2.69215 1.82598 2.28031 1.97132 1.67052 1.92507 1.75693 2.73217 1.86255 2.04432 2.02601 1.76925 1.96337 1.78437 1.88105 2.05169 2.30450 1.97104 1.88402 2.25964 1.92726 1.64032 1.83267 2.00381 1.91386 2.11095 1.81651 1.89679 1.90490 1.89546 2.09208 2.21303 2.08794 1.86662 2.05988 1.95253 1.72081 1.74766 2.09669 2.05142 1.53618 1.85963 2.10520 1.78674 1.97575 2.25964 1.88384 2.69750 1.89947 1.90683 1.87772 2.72749 2.21671 2.03540 1.87548 1.85989 1.91729 1.84932 2.85724 1.65551 2.32207 1.73993 1.87952 2.00954 1.85934 2.82291 2.71870 3.09527 3.02588 2.92156 3.08543 2.98637 2.93684 2.95885 3.01133 2.88805 3.10201 2.97179 3.08941 3.01996 3.07687 3.07106 3.34562 3.25966 3.22830 3.14090 3.17660 3.01350 3.04988 3.23347 3.32898 3.04232 3.23754 3.40816 2.89649 0.30804 -2.48687 -1.29619 2.19208 2.56207 -0.23284 1.15381 -0.74630 -2.80690 -0.39853 1.36328 -2.71265 0.06797 -2.54306 1.49043 -2.70233 -0.54378 -0.92480 -2.86346 1.16935 -0.54605 1.52545 -2.60896 1.81088 -2.40081 -0.25203 -2.68150 -0.61000 1.53877 2.45933 0.45477 -1.49892 -2.16607 -0.13876 -0.14710 1.88021 1.58459 -2.67128 -2.60364 1.36907 -0.42736 2.49647 -1.34620 0.38285 2.82337 -1.44662 0.99390 2.38554 -0.16041 -2.34368 -1.90460 1.83263 -0.35064 0.09757 -2.44839 1.65153 -2.95637 0.71218 1.13175 -1.48288 -0.71924 2.94931 -2.95249 0.86838 1.59285 -0.86946 -0.93319 2.88768 0.33399 2.33555 -1.58836 -0.48454 -2.55528 1.33334 -0.96398 2.64547 0.95925 -1.71450 -1.26952 0.74041 3.01088 -1.26237 -1.35857 0.61351 0.64822 2.62030 -0.62980 1.61947 -2.86996 2.90454 -1.12938 0.66437 -2.53193 1.31312 1.34749 -1.09064 -0.40156 -2.83969 2.83601 -1.17292 0.82005 2.44419 0.76415 -1.37042 -1.63602 2.96712 0.83255 0.39108 -1.28896 2.85966 -0.07447 2.54280 0.28084 -1.78329 0.88923 -1.15232 2.84072 0.41732 -1.62857 -1.47049 2.38929 0.34340 -2.71240 -0.70883 1.45607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001031 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.230126e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 6 8 9 10 10 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 29 29 32 32 35 35 38 38 40 41 41 33 42 43 45 10 12 41 5 8 30 34 26 7 9 28 37 14 12 11 43 13 15 39 46 35 23 18 19 25 38 32 21 22 25 23 24 46 29 27 28 44 30 31 33 34 36 37 39 40 41 42 44 1.9018 1.8325 0.9852 0.9632 0.9682 0.9767 1.8468 0.9747 0.986 1.8433 1.7638 1.8892 0.9638 0.9928 1.79 1.8356 1.7546 1.6797 0.9618 1.738 0.9615 0.9871 1.7247 0.9765 1.7045 0.9635 1.0988 1.0458 1.0102 1.3502 1.4667 0.9827 0.9614 1.5719 1.7683 0.9925 1.8801 1.6816 0.9635 0.9846 1.864 0.9774 0.9614 0.9753 0.9851 0.9615 0.9769 0.9873 0.9854 1.7723 0.9788 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 33 33 33 42 42 43 12 5 5 5 8 8 30 4 7 7 7 9 9 28 2 2 11 3 3 9 8 8 8 15 15 39 18 18 19 21 21 22 16 16 16 21 21 24 5 5 5 27 27 28 24 24 30 4 19 19 33 1 15 15 36 18 18 39 14 3 3 3 40 40 42 1 14 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 33 35 35 35 38 38 38 39 41 41 41 41 41 41 42 46 42 43 45 43 45 45 41 8 30 34 30 34 34 26 9 28 37 28 37 37 11 43 43 9 13 13 15 39 46 39 46 46 19 25 25 22 25 25 21 24 46 24 46 46 27 28 44 28 44 44 30 31 31 29 33 34 34 32 36 37 37 39 40 40 38 40 42 44 42 44 44 41 23 91.5235 99.8946 123.1746 108.2881 123.84 107.0914 154.2478 104.62 130.6529 112.9455 95.7137 110.3017 100.6657 156.5559 106.7162 117.1361 116.0776 101.3692 112.4927 102.2379 107.7761 117.557 132.0418 112.9338 107.9467 129.4753 110.4214 93.985 105.0014 114.8092 109.6573 120.9502 104.0794 108.6771 109.1398 108.602 119.8701 126.7885 119.6305 106.9489 118.0267 111.874 98.5895 100.1326 120.1299 117.537 88.0122 106.5484 120.6312 102.3684 113.1956 129.4646 107.9353 154.559 108.8305 109.2528 107.5848 156.2816 127.007 116.6191 107.4572 106.5635 109.847 105.9571 163.7072 94.8525 133.041 99.685 107.6965 115.1451 106.5298 161.7362 155.77 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 14 17 17 20 23 17 6 4 6 38 1 26 4 6 14 17 17 20 23 17 6 4 6 38 1 8 9 15 18 19 21 24 25 28 34 37 40 43 44 8 9 15 18 19 21 24 25 28 34 37 40 43 14 12 35 38 32 23 29 20 26 32 35 41 10 41 14 12 35 38 32 23 29 20 26 32 35 41 10 2 14 3 1 3 3 1 4 3 3 2 2 13 8 2 14 3 1 3 3 1 4 3 3 2 2 13 -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 -2 177.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3739 167.3946 176.7823 171.1096 168.2666 169.53 172.5359 165.4775 177.7281 170.2694 177.0132 173.0305 176.288 175.9621 191.6918 186.763 184.9656 179.9629 181.9958 172.6682 174.7399 185.2655 190.7412 174.3108 185.5058 195.2754 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 33 33 42 42 45 45 42 43 45 33 43 45 41 41 12 12 12 8 30 34 5 5 5 30 30 30 34 34 34 5 8 34 5 5 8 8 30 30 4 4 4 7 7 28 28 37 37 7 7 7 9 9 9 37 37 37 7 7 9 9 28 28 8 8 39 39 46 46 8 15 46 8 15 39 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 46 46 16 21 24 5 5 5 27 27 27 28 28 28 24 31 19 34 18 40 18 18 18 39 39 39 3 40 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 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 32 32 38 38 38 38 38 38 38 38 41 41 10 10 10 10 10 10 33 33 33 42 42 42 12 12 41 41 41 5 5 5 14 14 14 14 14 14 14 14 14 30 30 30 32 32 32 32 32 32 26 26 26 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 46 46 46 20 20 20 20 32 32 32 32 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 46 46 46 41 41 41 41 41 41 41 41 41 30 30 33 33 39 39 41 41 41 41 41 41 42 42 2 11 2 11 2 11 32 32 32 41 41 41 9 13 40 42 44 26 26 26 15 39 46 15 39 46 15 39 46 29 29 29 19 33 19 33 19 33 27 28 44 3 13 3 13 3 13 5 27 44 5 27 44 5 27 44 15 36 15 36 15 36 36 37 36 37 36 37 38 38 38 23 23 23 21 22 21 22 33 34 33 34 39 40 39 40 16 24 46 16 24 46 30 31 30 31 30 31 14 14 14 3 40 42 3 40 42 3 40 42 4 4 1 1 14 14 3 42 44 3 42 44 1 1 17.6406 -142.5276 -74.2726 125.5591 146.7941 -13.3741 66.1061 -42.7556 -160.82 -22.8347 78.1083 -155.4334 3.8989 -145.7177 85.3928 -154.8262 -31.1646 -52.9922 -164.0687 66.9956 -31.292 87.3952 -149.4869 103.7506 -137.5622 -14.4443 -153.6416 -34.9544 88.1635 140.9313 26.0792 -85.8628 -124.0999 -7.9478 -8.4234 107.7287 90.796 -153.0519 -149.1832 78.4406 -24.4806 143.0417 -77.1078 21.9361 161.7867 -82.8855 56.9651 136.6882 -9.1771 -134.2824 -109.1169 105.0178 -20.0875 5.5987 -140.2666 94.6281 -169.3944 40.8001 64.8411 -84.9643 -41.2115 168.983 -169.1647 49.7571 91.2632 -49.815 -53.4722 165.4496 19.1533 133.8322 -90.9873 -27.7512 -146.3916 76.4066 -55.2466 151.5727 54.945 -98.2357 -72.7371 42.4223 172.5123 -72.3283 -77.8344 35.1547 37.1435 150.1326 -36.0864 92.7916 -164.4372 166.4264 -64.6956 38.0757 -145.0647 75.2649 77.2106 -62.4597 -22.9972 -162.6676 162.4829 -67.2131 46.9765 140.0406 43.7834 -78.5299 -93.7397 170.003 47.6898 22.4079 -73.8493 163.8374 -4.2964 145.645 16.0878 -102.1765 50.9257 -66.0393 162.7669 23.916 -93.31 -84.2532 136.8958 19.6698 -155.4153 -40.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0478958101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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3.254767 3.864840 5.917508 6.382517 6.799758 7.397968 9.141848 4.709683 4.763041 4.117683 7.160871 7.537611 7.807291 8.179504 7.942981 5.659068 5.170436 5.337583 5.908379 7.516228 6.727632 7.733147 3.526413 2.559142 4.011160 8.293019 9.151166 7.905184 5.091231 5.753888 4.418577 3.472706 2.500329 1.567188 3.782629 0.000000 6.486150 5.929833 5.744818 3.117648 3.734098 5.216498 6.073207 2.217908 5.446736 6.594380 7.410464 6.030759 6.427637 0.976512 1.605172 2.483006 4.010178 3.523606 4.105500 3.447374 2.766710 4.286660 1.880102 2.275151 3.678964 4.991530 5.885956 4.963289 3.324383 3.240995 4.254759 4.587088 5.276439 3.999618 3.248483 3.838197 3.906310 3.295985 2.379144 3.809148 5.044697 5.604328 6.575518 4.919703 7.401150 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2306,3.5932,1.2781;2.3335,3.2585,-1.0955;-3.1176,1.7498,-.9104;.1229,-.9988,1.6978;-.7912,-.8411,1.9972;-4.1598,-1.0568,-.0961;-5.0815,-1.2891,.0636;.029,-1.3221,.7711;-4.1647,-.2197,-.6299;1.8274,4.0459,-.8478;2.2152,4.7993,-1.3029;-3.9083,1.3091,-1.277;-4.0288,1.6191,-2.1792;.0079,-1.8801,-.8922;-.8145,-2.3956,-1.0722;2.747,-3.9822,-.8422;2.3568,1.2225,-.83;1.3741,.9972,-1.2669;2.185,1.2123,.2016;3.7909,-.8338,-1.4153;3.4426,-1.7081,-1.1325;4.7391,-.9117,-1.5536;2.5079,-3.0939,-.5557;2.451,-3.115,.4349;2.9949,.476,-1.0668;-2.54,-.1301,1.9262;-3.0163,.0648,2.7407;-3.1841,-.5653,1.3219;2.0677,-2.9205,2.0607;1.3525,-2.2719,2.2126;2.647,-2.9075,2.8278;1.7243,1.2197,1.594;1.2114,2.0341,1.7516;1.1209,.455,1.7405;-2.4172,-2.9676,-1.1699;-2.7974,-3.5075,-1.8688;-3.1171,-2.3652,-.8513;.1252,.6871,-1.6755;.0228,-.2872,-1.5532;-.5363,1.1062,-1.0773;-1.5988,1.8403,.1364;-1.113,2.5849,.5458;.7959,3.9331,.5464;-1.8668,1.2479,.8667;.0813,4.3264,1.8846;.7861,-2.4645,-.9727; 0.2845770 0.2502975 0.1770219 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= 523 522 522 522 523 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 -1.83146353e-01 3.82484588e-01 -2.81826211e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.003376293 -0.000940185 -0.000550693 0.004056960 -0.000419142 -0.003364578 -0.001492117 0.002844729 -0.001058349 0.001402052 0.002195854 -0.000631072 -0.000971334 -0.001354875 0.002393037 0.001669217 0.002103148 -0.001770111 0.000718740 -0.002224540 0.002162387 0.000129322 -0.001703217 -0.000273424 -0.000404098 -0.001032969 0.000650508 0.000909696 -0.001705821 0.002486731 -0.003006338 0.002220006 -0.001501330 0.001685018 -0.000218520 0.001343101 -0.002305261 -0.002161237 -0.002050057 -0.000613504 0.000890103 -0.000139995 0.000543776 0.000000828 -0.000721816 0.002523618 -0.000869441 -0.001837299 -0.001951132 0.002139746 -0.001393053 0.000406455 0.001771294 -0.000392336 -0.000319966 -0.001093382 -0.001936746 -0.001094291 0.000696376 0.000894013 0.002364805 -0.001096333 -0.000106953 0.000404298 0.000452150 -0.003598301 -0.003013610 -0.000652325 0.000646865 0.001394063 0.000020555 0.000097744 -0.002478777 -0.000271657 0.001737338 -0.000302185 0.002560324 -0.004408158 0.000029782 0.000594028 0.003560069 0.000817100 -0.002353931 0.000835395 0.000185552 -0.001585016 -0.001560073 -0.002192573 -0.000326633 0.002881642 0.001123247 0.003758236 0.000752454 0.000359962 0.001690682 0.000022818 -0.001947752 -0.000156619 0.002073335 0.000828605 -0.000318162 0.001270862 0.000817490 0.002668428 -0.000436324 0.000936912 -0.003497471 -0.001306400 -0.001843822 -0.001282911 0.002730849 -0.001686367 -0.002451896 -0.000777759 0.000303350 -0.000514140 0.000542277 0.000003337 -0.000658686 0.000638359 -0.000629924 -0.002338139 -0.000968150 -0.000444493 0.001401791 0.000599538 -0.001672042 0.000681708 -0.000367840 0.001542834 0.000843219 0.002097315 -0.001983899 0.001331925 0.002462141 0.001820996 0.000362119 -0.001727963 0.004408158 0.001683714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55412952448 -1147.55413001637 -0.000000491886 -1147.55413001894 -0.000000002568 -1147.55413002190 -0.000000002960 -1147.55413002215 -0.000000000253 -1147.55413002 5 1.143865707837e+03 -5.593471686527e+03 1.853778088194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45565.300S Tue Nov 5 13:03:35 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.732267 0.316816 0.369519 -0.713082 0.361099 -0.744852 0.305454 0.369844 0.441322 -0.596423 0.303030 -0.635669 0.291789 -0.868820 0.517029 0.314193 -0.796891 0.473148 0.453859 -0.677152 0.402411 0.300256 -0.749519 0.439369 0.526111 -0.712231 0.313244 0.377647 -0.619952 0.355186 0.286236 -0.603269 0.321870 0.367859 -0.673200 0.294516 0.393988 -0.633337 0.370766 0.377250 -0.726855 0.385157 0.399765 0.358183 0.328240 0.368365 1.00000 -19.27663 -19.25752 -19.25397 -19.25240 -19.24934 -19.24768 -19.24567 -19.24259 -19.24150 -19.23702 -19.23681 -19.23587 -19.23455 -19.23276 -19.23185 -1.18356 -1.15295 -1.14622 -1.14397 -1.14059 -1.13967 -1.13504 -1.13382 -1.12854 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0.19794 0.20330 0.20654 0.21224 0.22074 0.22383 0.22698 0.23768 0.24299 0.25402 0.26135 0.27126 0.27435 0.28729 0.29618 0.30586 0.31326 0.33564 0.34517 0.34677 0.37851 0.37937 0.38821 0.39077 0.39882 0.40660 0.41183 0.41402 0.42090 0.42788 0.43499 0.43803 0.44029 0.44932 0.46141 0.46492 0.47205 0.47361 0.48489 0.48733 0.49158 0.50068 0.50760 0.51480 0.51614 0.51821 0.52665 0.53314 0.54720 0.55542 0.56236 0.57304 0.57645 0.59093 0.60029 0.61495 0.80472 0.80930 0.83135 0.84615 0.84747 0.85966 0.86175 0.86736 0.87540 0.88321 0.88641 0.89132 0.89554 0.90073 0.90464 0.91538 0.92279 0.92803 0.93253 0.93667 0.94368 0.94784 0.95340 0.95467 0.95598 0.96151 0.96765 0.96929 0.97973 0.98097 0.98718 0.99714 0.99921 1.00556 1.01254 1.01982 1.02685 1.02932 1.03610 1.04335 1.04797 1.05952 1.06508 1.08866 1.10172 1.11066 1.13678 1.14144 1.15726 1.16501 1.16921 1.17317 1.17635 1.18454 1.18672 1.19080 1.19833 1.20505 1.20911 1.21671 1.22511 1.23699 1.25146 1.25495 1.26423 1.27134 1.28060 1.28588 1.29384 1.30432 1.30806 1.31411 1.32102 1.33364 1.33991 1.34319 1.34500 1.36090 1.37562 1.37808 1.38397 1.39898 1.40053 1.40884 1.41891 1.43189 1.44626 1.46187 1.46534 1.46773 1.47382 1.48115 1.48832 1.49600 1.50240 1.50713 1.51465 1.52353 1.53481 1.54174 1.55362 1.56653 1.56982 1.57811 1.59625 1.60475 1.61569 1.63764 1.65263 1.65532 1.66063 1.67364 1.69405 1.71008 1.71245 1.72823 1.74524 1.75758 1.77385 1.81389 1.84406 1.90203 1.90663 1.91459 1.91555 1.91940 1.92458 1.92578 1.93079 1.93431 2.07063 2.08739 2.09044 2.11493 2.11897 2.13738 2.14839 2.16209 2.17227 2.18345 2.19037 2.19945 2.21057 2.22015 2.22677 2.22945 2.24113 2.24822 2.26826 2.27736 2.28472 2.33059 2.34443 2.34931 2.35734 2.36709 2.37478 2.38623 2.40894 2.42330 2.44162 2.45583 2.52762 2.53778 2.54400 2.55430 2.56677 2.57381 2.57600 2.58991 2.59979 2.60638 2.61889 2.64625 2.65313 2.67417 2.67770 2.71381 2.73858 2.74187 2.75473 2.79191 2.80570 2.86193 2.95767 2.96469 2.96635 2.97001 2.97675 2.98357 2.99831 3.00327 3.00679 3.01072 3.01406 3.01743 3.02114 3.02572 3.02990 3.03570 3.04051 3.04354 3.04930 3.05206 3.05851 3.06073 3.06561 3.09108 3.09569 3.10068 3.11819 3.13252 3.16530 3.17251 3.17541 3.18232 3.19297 3.19634 3.20346 3.20524 3.20979 3.21413 3.21961 3.22476 3.22661 3.23306 3.24547 3.27358 3.45563 3.56754 3.58894 3.59025 3.59208 3.59400 3.61132 3.61656 3.61998 3.62713 3.63492 3.63803 3.64996 3.66213 3.67474 3.74757 3.77777 3.78151 3.78583 3.78949 3.79284 3.80321 3.80756 3.81359 3.81870 3.83509 3.84616 3.85850 3.86896 3.87508 3.88543 4.83265 4.83987 4.84952 4.86840 4.87492 4.88149 4.90045 4.90934 4.91688 4.92834 4.94269 4.97176 4.99615 5.05391 5.13622 5.21199 5.24336 5.25736 5.27051 5.27583 5.29497 5.30771 5.32485 5.33460 5.35616 5.38376 5.39301 5.40389 5.42611 5.52330 5.53482 5.53897 5.54160 5.54420 5.55148 5.55608 5.56379 5.57476 5.58938 5.59207 5.61484 5.61614 5.65454 5.67364 5.74896 49.75528 49.76095 49.76653 49.77108 49.78021 49.78901 49.79320 49.80397 49.80756 49.81397 49.82065 49.82990 49.84664 49.85096 49.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721362 0.332270 0.371503 -0.710845 0.370783 -0.724594 0.304806 0.366649 0.431239 -0.654617 0.341040 -0.664137 0.307115 -0.843897 0.492757 0.309655 -0.841821 0.487321 0.483838 -0.713045 0.409097 0.322336 -0.731861 0.431949 0.549701 -0.710112 0.314440 0.374811 -0.665994 0.365695 0.306854 -0.611559 0.328897 0.353105 -0.691540 0.305751 0.391619 -0.621157 0.373079 0.369939 -0.725275 0.389272 0.390119 0.356509 0.332760 0.366906 1.00000 -2.14493386e-01 1.89987015e-01 8.51188230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5452 0.4829 0.2164 0.7598 -31.3387 -45.6851 -76.8988 0.9752 -5.0720 5.6430 19.9688 5.6225 -25.5913 0.9752 -5.0720 5.6430 -37.8418 86.8950 39.6990 72.3858 -80.1057 -44.2883 -29.8082 -0.4901 -32.6685 -27.4338 -2028.0104 -1807.1155 -946.8724 79.8056 -126.2385 101.2861 172.3817 47.7508 -21.4110 -672.1196 -479.5582 -444.7633 -53.6863 -9.8140 -52.8143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.55413 9.738E-9 5.237E-6 -0.1260799,0.2674354,-0.1413554,-6.4070232,-7.9087048,-15.1209812 C01 [X(H31O15)] -0.1861196 -0.0564754 0.2269752 0.000007318 -0.000003976 -0.000006648 -0.000004259 0.000001013 0.000003412 -0.000005085 0.000000282 -0.000003258 -0.000009999 -0.000004103 -0.000000088 0.000008046 -0.000000643 0.000000871 0.000004230 -0.000002213 -0.000001971 -0.000002530 0.000002485 0.000002564 -0.000000814 0.000001457 0.000006092 0.000001182 -0.000001240 -0.000001618 0.000005822 -0.000002345 -0.000001248 0.000000873 0.000000117 0.000001380 0.000002256 0.000001111 0.000004746 0.000000923 -0.000000420 -0.000001065 0.000003085 -0.000002841 -0.000003600 -0.000000374 -0.000006301 0.000005428 -0.000001623 -0.000003693 0.000000486 -0.000000727 0.000004183 -0.000005851 0.000000785 -0.000011527 0.000004100 0.000001614 0.000004133 -0.000000259 0.000017461 0.000005354 -0.000009695 -0.000009832 -0.000008205 0.000010635 -0.000007045 0.000003049 -0.000004778 0.000006556 0.000007549 0.000000739 -0.000002542 0.000001336 -0.000003860 -0.000002920 -0.000002160 0.000008523 0.000000440 0.000002997 -0.000009428 -0.000004488 -0.000003036 0.000002122 0.000002335 -0.000002277 0.000004714 -0.000002235 -0.000014998 -0.000008839 0.000000725 0.000018227 0.000007288 0.000000031 0.000000908 0.000004085 -0.000003715 -0.000001903 -0.000010641 -0.000001767 0.000004605 0.000012348 0.000004292 -0.000001261 -0.000000542 -0.000000245 0.000003469 -0.000002945 0.000000272 0.000001452 0.000000077 -0.000004004 0.000003092 0.000001196 -0.000001667 -0.000001294 0.000001700 0.000004720 0.000004221 -0.000008656 -0.000003396 0.000006850 0.000007904 -0.000002340 -0.000012852 -0.000003349 0.000007431 -0.000001317 -0.000002175 -0.000008503 0.000000556 -0.000002276 0.000002223 0.000006463 0.000004885 -0.000000475 0.000004674 -0.000001790 -0.000002034 -0.000000979 -0.000000713 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0324,1.9422,1.2667;-3.0894,2.0094,-1.9208;-2.3472,-2.3993,1.5486;1.435,.8129,1.0645;1.2439,.35,1.9007;.4056,-3.4897,2.4757;.5452,-4.152,3.1619;1.4711,.0977,.3867;-.5397,-3.5752,2.1844;-3.8378,2,-1.3067;-4.628,2.2326,-1.8032;-2.1384,-3.3365,1.7276;-2.7012,-3.8778,1.1664;1.5347,-1.0689,-.9223;1.8623,-1.9396,-.5921;3.9205,.4226,-2.924;-1.0767,1.6094,-1.9967;-1.1185,.5471,-1.719;-.8028,2.0933,-1.1109;.9103,1.755,-3.627;1.7727,1.4149,-3.301;1.0751,2.3622,-4.3539;3.1235,.6655,-2.4403;3.412,1.2082,-1.661;-.3462,1.7359,-2.6828;.3097,-.8043,3.0686;.2866,-.6205,4.0141;.467,-1.7717,2.9746;3.6282,1.9459,-.1654;2.9565,1.6831,.4942;3.9089,2.8425,.0389;-.4843,2.5807,.2352;-1.2845,2.5202,.7895;.2012,1.9988,.6376;2.1602,-3.3629,.2971;2.4266,-4.2183,-.052;1.5809,-3.5278,1.0662;-1.1081,-.7222,-1.2588;-.1618,-1.0017,-1.2253;-1.4298,-.7431,-.3277;-1.9341,-.6087,1.366;-2.4614,.2111,1.4552;-3.4825,2.026,.3944;-1.2039,-.5415,2.0128;-3.5806,2.3995,1.9132;2.174,-.698,-1.5605; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF196 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0324,1.9422,1.2667;-3.0894,2.0094,-1.9208;-2.3472,-2.3993,1.5486;1.435,.8129,1.0645;1.2439,.35,1.9007;.4056,-3.4897,2.4757;.5452,-4.152,3.1619;1.4711,.0977,.3867;-.5397,-3.5752,2.1844;-3.8378,2,-1.3067;-4.628,2.2326,-1.8032;-2.1384,-3.3365,1.7276;-2.7012,-3.8778,1.1664;1.5347,-1.0689,-.9223;1.8623,-1.9396,-.5921;3.9205,.4227,-2.924;-1.0767,1.6094,-1.9967;-1.1185,.5471,-1.719;-.8028,2.0933,-1.1109;.9103,1.755,-3.627;1.7727,1.4149,-3.301;1.0751,2.3622,-4.3539;3.1235,.6655,-2.4403;3.412,1.2082,-1.661;-.3462,1.7359,-2.6828;.3097,-.8043,3.0686;.2866,-.6205,4.0141;.467,-1.7717,2.9746;3.6282,1.9459,-.1654;2.9565,1.6831,.4942;3.9089,2.8425,.0389;-.4843,2.5807,.2352;-1.2845,2.5202,.7895;.2012,1.9988,.6376;2.1602,-3.3629,.2971;2.4266,-4.2183,-.052;1.5809,-3.5278,1.0662;-1.1081,-.7222,-1.2588;-.1618,-1.0017,-1.2253;-1.4298,-.7431,-.3277;-1.9341,-.6087,1.366;-2.4614,.2111,1.4552;-3.4825,2.026,.3944;-1.2039,-.5415,2.0128;-3.5806,2.3995,1.9132;2.174,-.698,-1.5605; Optimization 14H2OH3O CONF196 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF196/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 6 8 9 10 10 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 29 29 32 32 35 35 38 38 40 41 41 33 42 43 45 10 12 41 5 8 30 34 26 7 9 28 37 14 12 11 43 13 15 39 46 35 23 18 19 25 38 32 21 22 25 23 24 46 29 27 28 44 30 31 33 34 36 37 39 40 41 42 44 1.9018 1.8325 0.9852 0.9632 0.9682 0.9767 1.8468 0.9747 0.986 1.8433 1.7638 1.8892 0.9638 0.9928 1.79 1.8356 1.7546 1.6797 0.9618 1.738 0.9615 0.9871 1.7247 0.9765 1.7045 0.9635 1.0988 1.0458 1.0102 1.3502 1.4667 0.9827 0.9614 1.5719 1.7683 0.9925 1.8801 1.6816 0.9635 0.9846 1.864 0.9774 0.9614 0.9753 0.9851 0.9615 0.9769 0.9873 0.9854 1.7723 0.9788 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 33 33 33 42 42 43 12 5 5 5 8 8 30 4 7 7 7 9 9 28 2 2 11 3 3 9 8 8 8 15 15 39 18 18 19 21 21 22 16 16 16 21 21 24 5 5 5 27 27 28 24 24 30 4 19 19 33 1 15 15 36 18 18 39 14 3 3 3 40 40 42 1 14 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 33 35 35 35 38 38 38 39 41 41 41 41 41 41 42 46 42 43 45 43 45 45 41 8 30 34 30 34 34 26 9 28 37 28 37 37 11 43 43 9 13 13 15 39 46 39 46 46 19 25 25 22 25 25 21 24 46 24 46 46 27 28 44 28 44 44 30 31 31 29 33 34 34 32 36 37 37 39 40 40 38 40 42 44 42 44 44 41 23 91.5235 99.8946 123.1746 108.2881 123.84 107.0914 154.2478 104.62 130.6529 112.9455 95.7137 110.3017 100.6657 156.5559 106.7162 117.1361 116.0776 101.3692 112.4927 102.2379 107.7761 117.557 132.0418 112.9338 107.9467 129.4753 110.4214 93.985 105.0014 114.8092 109.6573 120.9502 104.0794 108.6771 109.1398 108.602 119.8701 126.7885 119.6305 106.9489 118.0267 111.874 98.5895 100.1326 120.1299 117.537 88.0122 106.5484 120.6312 102.3684 113.1956 129.4646 107.9353 154.559 108.8305 109.2528 107.5848 156.2816 127.007 116.6191 107.4572 106.5635 109.847 105.9571 163.7072 94.8525 133.041 99.685 107.6965 115.1451 106.5298 161.7362 155.77 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 14 17 17 20 23 17 6 4 6 38 1 26 4 6 14 17 17 20 23 17 6 4 6 38 1 26 8 9 15 18 19 21 24 25 28 34 37 40 43 44 8 9 15 18 19 21 24 25 28 34 37 40 43 44 14 12 35 38 32 23 29 20 26 32 35 41 10 41 14 12 35 38 32 23 29 20 26 32 35 41 10 41 2 14 3 1 3 3 1 4 3 3 2 2 13 8 2 14 3 1 3 3 1 4 3 3 2 2 13 8 -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 -2 177.3473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3739 167.3946 176.7823 171.1096 168.2666 169.53 172.5359 165.4775 177.7281 170.2694 177.0132 173.0305 176.288 175.9621 191.6918 186.763 184.9656 179.9629 181.9958 172.6682 174.7399 185.2655 190.7412 174.3108 185.5058 195.2754 165.9604 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 33 33 42 42 45 45 42 43 45 33 43 45 41 41 12 12 12 8 30 34 5 5 5 30 30 30 34 34 34 5 8 34 5 5 8 8 30 30 4 4 4 7 7 28 28 37 37 7 7 7 9 9 9 37 37 37 7 7 9 9 28 28 8 8 39 39 46 46 8 15 46 8 15 39 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 46 46 16 21 24 5 5 5 27 27 27 28 28 28 24 31 19 34 18 40 18 18 18 39 39 39 3 40 44 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 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 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-149.4869 103.7506 -137.5622 -14.4443 -153.6416 -34.9544 88.1635 140.9313 26.0792 -85.8628 -124.0999 -7.9478 -8.4234 107.7287 90.796 -153.0519 -149.1832 78.4406 -24.4806 143.0417 -77.1078 21.9361 161.7867 -82.8855 56.9651 136.6882 -9.1771 -134.2824 -109.1169 105.0178 -20.0875 5.5987 -140.2666 94.6281 -169.3944 40.8001 64.8411 -84.9643 -41.2115 168.983 -169.1647 49.7571 91.2632 -49.815 -53.4722 165.4496 19.1533 133.8322 -90.9873 -27.7512 -146.3916 76.4066 -55.2466 151.5727 54.945 -98.2357 -72.7371 42.4223 172.5123 -72.3283 -77.8344 35.1547 37.1435 150.1326 -36.0864 92.7916 -164.4372 166.4264 -64.6956 38.0757 -145.0647 75.2649 77.2106 -62.4597 -22.9972 -162.6676 162.4829 -67.2131 46.9765 140.0406 43.7834 -78.5299 -93.7397 170.003 47.6898 22.4079 -73.8493 163.8374 -4.2964 145.645 16.0878 -102.1765 50.9257 -66.0393 162.7669 23.916 -93.31 -84.2532 136.8958 19.6698 -155.4153 -40.615 83.4365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00026 0.00031 0.00037 0.00042 0.00044 0.00049 0.00066 0.00069 0.00084 0.00092 0.00097 0.00108 0.00164 0.00170 0.00182 0.00225 0.00248 0.00296 0.00304 0.00335 0.00382 0.00403 0.00429 0.00472 0.00480 0.00510 0.00526 0.00541 0.00607 0.00641 0.00695 0.00723 0.00795 0.00827 0.00841 0.00881 0.00929 0.00963 0.00983 0.00985 0.01027 0.01062 0.01091 0.01114 0.01165 0.01183 0.01212 0.01251 0.01263 0.01305 0.01394 0.01408 0.01446 0.01469 0.01507 0.01516 0.01539 0.01604 0.01640 0.01659 0.01758 0.01792 0.01806 0.01866 0.01874 0.01974 0.02032 0.02109 0.02143 0.02168 0.02216 0.02288 0.02423 0.02434 0.02482 0.02650 0.02865 0.03066 0.03176 0.03603 0.03640 0.03946 0.04129 0.04216 0.04230 0.04370 0.04700 0.04865 0.05364 0.05636 0.05725 0.05952 0.06379 0.07133 0.07323 0.07391 0.08249 0.08626 0.10536 0.22318 0.28090 0.29656 0.33448 0.34783 0.36999 0.39452 0.39931 0.41536 0.42000 0.42493 0.43693 0.44093 0.44883 0.45446 0.45980 0.46475 0.46701 0.47411 0.47657 0.48010 0.49045 0.51034 0.53362 0.53505 0.53534 0.53683 0.54224 0.54235 0.54241 0.54272 0.54314 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00048099 0.00000039 0.00000052 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 3.59389 3.46296 1.86175 1.82013 1.82968 1.84574 3.48986 1.84191 1.86324 3.48335 3.33314 3.57001 1.82139 1.87616 3.38263 3.46882 3.31568 3.17422 1.81756 3.28427 1.81706 1.86544 3.25914 1.84534 3.22095 1.82067 2.07647 1.97633 1.90892 2.55142 2.77167 1.85701 1.81675 2.97039 3.34157 1.87549 3.55288 3.17782 1.82074 1.86072 3.52253 1.84692 1.81682 1.84311 1.86149 1.81695 1.84603 1.86568 1.86216 3.34908 1.84964 1.84772 1.59739 1.74349 2.14980 1.88998 2.16142 1.86910 2.69213 1.82596 2.28032 1.97127 1.67052 1.92513 1.75695 2.73242 1.86255 2.04441 2.02594 1.76923 1.96337 1.78439 1.88105 2.05176 2.30456 1.97107 1.88403 2.25977 1.92722 1.64035 1.83262 2.00380 1.91388 2.11098 1.81653 1.89677 1.90485 1.89546 2.09213 2.21288 2.08795 1.86661 2.05995 1.95257 1.72071 1.74764 2.09666 2.05141 1.53610 1.85962 2.10541 1.78666 1.97564 2.25958 1.88383 2.69756 1.89945 1.90682 1.87771 2.72763 2.21669 2.03539 1.87548 1.85988 1.91719 1.84930 2.85723 1.65549 2.32200 1.73983 1.87966 2.00966 1.85930 2.82283 2.71870 3.09529 3.02595 2.92159 3.08543 2.98643 2.93681 2.95886 3.01132 2.88813 3.10194 2.97176 3.08946 3.01995 3.07681 3.07112 3.34565 3.25963 3.22826 3.14095 3.17643 3.01363 3.04979 3.23349 3.32906 3.04230 3.23769 3.40820 2.89655 0.30789 -2.48758 -1.29630 2.19142 2.56204 -0.23342 1.15377 -0.74623 -2.80684 -0.39854 1.36325 -2.71282 0.06805 -2.54325 1.49039 -2.70223 -0.54392 -0.92489 -2.86354 1.16929 -0.54615 1.52533 -2.60904 1.81079 -2.40091 -0.25210 -2.68155 -0.61007 1.53874 2.45971 0.45517 -1.49859 -2.16595 -0.13872 -0.14702 1.88022 1.58469 -2.67126 -2.60374 1.36905 -0.42727 2.49655 -1.34578 0.38286 2.82371 -1.44662 0.99423 2.38566 -0.16017 -2.34367 -1.90445 1.83291 -0.35059 0.09772 -2.44811 1.65157 -2.95649 0.71210 1.13169 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0.2845770 0.2502975 0.1770219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55413002220 -1147.55413002 1 1.143865760454e+03 -5.593471675310e+03 1.853778024360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14087 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287304. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.22D+01 1.07D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.21D+00 1.49D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.78D-02 1.10D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.92D-05 5.40D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.15D-08 1.53D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.67D-11 4.47D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.80D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 771 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.317 -0.262 134.106 -1.793 1.577 121.594 154.532 0.032 153.326 -2.734 3.074 149.728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17072.700S Tue Nov 5 13:40:55 2024 -19.27664 -19.25752 -19.25397 -19.25240 -19.24934 -19.24768 -19.24567 -19.24259 -19.24150 -19.23702 -19.23681 -19.23587 -19.23455 -19.23276 -19.23185 -1.18356 -1.15295 -1.14622 -1.14397 -1.14059 -1.13967 -1.13504 -1.13382 -1.12854 -1.12681 -1.12195 -1.11967 -1.11876 -1.11409 -1.10847 -0.69390 -0.67772 -0.67478 -0.67185 -0.67075 -0.66324 -0.66280 -0.66117 -0.65819 -0.65747 -0.65622 -0.65528 -0.65062 -0.64681 -0.64371 -0.63722 -0.56660 -0.56088 -0.55760 -0.54787 -0.53835 -0.53075 -0.52454 -0.52034 -0.51205 -0.50606 -0.49986 -0.49573 -0.49103 -0.48827 -0.47819 -0.45739 -0.45320 -0.45033 -0.44860 -0.44813 -0.44379 -0.44034 -0.43908 -0.43807 -0.43691 -0.43206 -0.43147 -0.42825 -0.42585 -0.11644 -0.09515 -0.09045 -0.07362 -0.06199 -0.06036 -0.05332 -0.04993 -0.04752 -0.02758 -0.01913 -0.01055 -0.00771 -0.00056 0.00215 0.00687 0.01061 0.01904 0.02606 0.02610 0.03196 0.03673 0.03806 0.04031 0.04387 0.04982 0.05546 0.05606 0.06233 0.06458 0.07310 0.07389 0.07825 0.08029 0.08365 0.08798 0.09446 0.09608 0.09937 0.10545 0.11091 0.11186 0.11847 0.12026 0.12774 0.12961 0.13548 0.13698 0.13786 0.14452 0.14690 0.14930 0.15299 0.15807 0.16047 0.16241 0.16479 0.16734 0.17081 0.17357 0.17546 0.17613 0.18528 0.18780 0.19100 0.19297 0.19794 0.20330 0.20654 0.21224 0.22074 0.22383 0.22698 0.23768 0.24299 0.25402 0.26135 0.27126 0.27435 0.28729 0.29618 0.30586 0.31326 0.33564 0.34517 0.34677 0.37851 0.37937 0.38821 0.39077 0.39882 0.40660 0.41183 0.41402 0.42090 0.42788 0.43499 0.43803 0.44029 0.44932 0.46141 0.46492 0.47205 0.47361 0.48489 0.48733 0.49158 0.50068 0.50760 0.51480 0.51614 0.51821 0.52665 0.53314 0.54720 0.55542 0.56236 0.57304 0.57645 0.59093 0.60029 0.61495 0.80472 0.80930 0.83135 0.84615 0.84747 0.85966 0.86175 0.86736 0.87540 0.88321 0.88641 0.89132 0.89554 0.90073 0.90464 0.91538 0.92279 0.92803 0.93253 0.93667 0.94368 0.94784 0.95340 0.95467 0.95598 0.96151 0.96765 0.96929 0.97973 0.98097 0.98718 0.99714 0.99921 1.00556 1.01254 1.01982 1.02685 1.02932 1.03610 1.04335 1.04797 1.05952 1.06508 1.08866 1.10172 1.11066 1.13678 1.14144 1.15726 1.16501 1.16921 1.17317 1.17635 1.18454 1.18672 1.19080 1.19833 1.20505 1.20911 1.21671 1.22511 1.23699 1.25146 1.25495 1.26423 1.27134 1.28060 1.28588 1.29384 1.30432 1.30806 1.31411 1.32102 1.33364 1.33991 1.34319 1.34500 1.36090 1.37562 1.37808 1.38397 1.39898 1.40053 1.40884 1.41891 1.43189 1.44626 1.46187 1.46533 1.46773 1.47382 1.48115 1.48832 1.49600 1.50240 1.50713 1.51465 1.52353 1.53481 1.54174 1.55362 1.56653 1.56982 1.57811 1.59625 1.60475 1.61569 1.63764 1.65263 1.65532 1.66063 1.67364 1.69405 1.71008 1.71245 1.72823 1.74524 1.75758 1.77385 1.81389 1.84406 1.90203 1.90663 1.91459 1.91555 1.91940 1.92458 1.92578 1.93079 1.93431 2.07063 2.08739 2.09044 2.11493 2.11897 2.13738 2.14839 2.16209 2.17227 2.18345 2.19037 2.19945 2.21057 2.22015 2.22677 2.22945 2.24113 2.24822 2.26826 2.27736 2.28472 2.33059 2.34443 2.34931 2.35734 2.36709 2.37478 2.38623 2.40894 2.42330 2.44162 2.45583 2.52762 2.53778 2.54400 2.55430 2.56677 2.57381 2.57600 2.58991 2.59979 2.60638 2.61889 2.64625 2.65313 2.67417 2.67770 2.71381 2.73858 2.74187 2.75473 2.79191 2.80570 2.86193 2.95767 2.96469 2.96635 2.97001 2.97675 2.98357 2.99831 3.00327 3.00679 3.01072 3.01406 3.01743 3.02114 3.02572 3.02990 3.03570 3.04051 3.04354 3.04930 3.05206 3.05851 3.06073 3.06561 3.09108 3.09569 3.10068 3.11819 3.13252 3.16530 3.17251 3.17541 3.18232 3.19297 3.19634 3.20346 3.20524 3.20979 3.21413 3.21961 3.22476 3.22661 3.23306 3.24547 3.27358 3.45563 3.56754 3.58894 3.59025 3.59208 3.59400 3.61132 3.61656 3.61998 3.62713 3.63492 3.63803 3.64996 3.66213 3.67474 3.74757 3.77777 3.78151 3.78583 3.78949 3.79284 3.80321 3.80756 3.81359 3.81870 3.83509 3.84616 3.85850 3.86895 3.87508 3.88543 4.83265 4.83987 4.84952 4.86840 4.87492 4.88149 4.90045 4.90934 4.91688 4.92834 4.94269 4.97176 4.99615 5.05391 5.13622 5.21199 5.24336 5.25736 5.27051 5.27583 5.29497 5.30771 5.32485 5.33460 5.35617 5.38376 5.39301 5.40389 5.42611 5.52330 5.53482 5.53897 5.54160 5.54420 5.55148 5.55608 5.56379 5.57476 5.58938 5.59207 5.61484 5.61614 5.65454 5.67364 5.74896 49.75528 49.76095 49.76653 49.77108 49.78021 49.78901 49.79320 49.80397 49.80756 49.81397 49.82065 49.82990 49.84664 49.85096 49.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721363 0.332270 0.371503 -0.710846 0.370784 -0.724593 0.304806 0.366649 0.431239 -0.654617 0.341040 -0.664137 0.307115 -0.843899 0.492757 0.309655 -0.841824 0.487321 0.483839 -0.713044 0.409097 0.322336 -0.731861 0.431949 0.549702 -0.710112 0.314440 0.374811 -0.665994 0.365695 0.306854 -0.611559 0.328897 0.353106 -0.691540 0.305751 0.391620 -0.621157 0.373079 0.369939 -0.725276 0.389272 0.390119 0.356509 0.332761 0.366906 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.001517 0.026587 0.011452 0.018693 0.014481 0.015765 0.679037 0.018388 0.009744 -0.020861 0.006556 0.070444 0.005831 0.121861 0.020505 1.00000 -2.14496827e-01 1.89985520e-01 8.51203054e-02 1.36317221e+02 -2.61868497e-01 1.34106230e+02 -1.79284820e+00 1.57687965e+00 1.21593594e+02 -4.1199 -2.5431 -0.0008 -0.0006 -0.0005 1.4235 27.3246 29.8850 35.4295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3214 29.8846 35.4286 45.1563 49.0586 57.5426 60.1014 61.0478 61.9075 70.1334 76.8941 81.1774 85.8622 89.1280 96.7247 101.0016 106.0434 124.2539 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF196/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF196 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1448.3210708020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473103289 0.000000 3.188763 0.000000 4.404234 5.659047 0.000000 4.612321 5.551001 4.985769 0.000000 4.606933 6.011269 4.536425 0.974695 0.000000 6.541092 7.860271 3.102615 4.643628 3.971964 0.000000 7.316378 8.775348 3.747083 5.462661 4.727210 0.963839 0.000000 4.945456 5.456851 4.707929 0.985982 1.551559 4.285820 5.159291 0.000000 6.123462 7.385224 2.248125 4.940542 4.320759 0.992823 1.570084 4.556860 0.000000 2.697124 0.968222 5.452424 5.902064 6.231719 7.902502 8.776459 5.888213 7.358561 0.000000 3.472041 1.559216 6.155612 6.855635 7.193294 8.740170 9.600909 6.822978 8.145306 0.961812 0.000000 5.373644 6.541720 0.976723 5.516012 5.006049 2.656102 3.150233 5.159454 1.679726 6.369731 7.048387 0.000000 5.830263 6.658932 1.567588 6.254663 5.829000 3.393592 3.820442 5.815505 2.408251 6.477457 7.061787 0.961545 0.000000 5.892088 5.644055 4.790110 2.738321 3.172871 4.322202 5.211987 1.754581 4.498482 6.199230 7.046673 5.065145 5.495036 0.000000 6.517760 6.471431 4.744933 3.240838 3.440722 3.733109 4.552085 2.293840 4.019176 6.965842 7.810169 4.830930 5.260636 0.987148 0.000000 8.259164 7.256902 8.200786 4.715749 5.517901 7.537775 8.328136 4.131152 7.872252 8.080578 8.809644 8.513463 8.892259 3.453061 3.905681 0.000000 3.819060 2.053413 5.500310 4.039065 4.707587 6.942622 7.901580 3.802282 6.682068 2.872702 3.610770 6.281673 6.538632 3.891956 4.817289 5.219257 0.000000 3.811000 2.462423 4.568200 3.786656 4.326914 6.017763 6.976519 3.367783 5.706542 3.110607 3.894225 5.291624 5.514539 3.207132 4.042114 5.182581 1.098818 0.000000 3.262984 2.427182 5.444486 3.373410 4.037147 6.744932 7.686225 3.375837 6.562069 3.042737 3.889849 6.270898 6.666684 3.936932 4.861756 5.328063 1.045829 1.691233 0.000000 6.287185 4.355847 7.393062 4.813855 5.713244 8.062525 9.006357 4.378514 8.017858 5.290465 5.850459 7.993103 8.230937 3.959769 4.875146 3.366088 2.574397 3.035739 3.062681 0.000000 6.650647 5.089038 7.418995 4.419736 5.335866 7.700280 8.617756 3.927533 7.767768 5.983146 6.624334 7.947297 8.245395 3.447354 4.312657 2.395761 3.139810 3.408087 3.448196 0.982689 0.000000 6.974194 4.836040 8.320141 5.647035 6.572501 9.018667 9.960039 5.268644 8.978309 5.792563 6.248903 8.932334 9.147259 4.874404 5.768589 3.728643 3.279265 3.879359 3.757092 0.961381 1.578816 0.000000 7.298370 6.377706 7.431936 3.893113 4.740952 6.987125 7.825616 3.323411 7.265721 7.178130 7.933937 7.815044 8.220513 2.799424 3.434123 0.963456 4.327728 4.304478 4.384234 2.737361 1.768284 3.276626 0.000000 7.116213 6.555712 7.515637 3.390177 4.257103 6.944127 7.759510 3.032113 7.299588 7.301554 8.106296 7.933711 8.439934 3.042198 3.667782 1.571859 4.519111 4.578848 4.341761 3.228404 2.327983 3.747599 0.992468 0.000000 4.780879 2.860148 6.245751 4.250497 5.045569 7.381188 8.343980 3.925338 7.206596 3.762315 4.399389 6.956504 7.202531 3.808442 4.770533 4.470746 1.010157 1.714272 1.675394 1.571865 2.230476 2.281440 3.639088 3.930207 0.000000 4.686020 6.660644 3.451606 2.810287 1.889170 2.751758 3.357308 3.058505 3.030070 6.648949 7.572172 3.768784 4.704255 4.183011 4.135202 7.103113 5.779674 5.175558 5.205948 7.193137 6.901914 8.105882 6.358084 6.003594 6.321441 0.000000 5.013093 7.316898 4.022418 3.474680 2.514884 3.257752 3.642054 3.882823 3.572226 7.224188 8.132360 4.299500 5.257957 5.111415 5.043760 7.901291 6.554443 6.017127 5.900658 8.026112 7.737045 8.918609 7.166639 6.731926 7.127505 0.963495 0.000000 5.381019 7.135122 3.216713 3.356442 2.501697 1.790008 2.388920 3.346628 2.211446 7.147520 8.051187 3.285103 4.212179 4.101201 3.833591 7.178844 6.207168 5.469966 5.765656 7.497715 7.158411 8.436017 6.505261 6.248351 6.706041 0.984648 1.561501 0.000000 6.812844 6.943474 7.584538 2.758029 3.535628 6.848838 7.600001 2.893804 7.305885 7.552989 8.422049 8.046210 8.703490 3.747630 4.289248 3.164743 5.060000 5.186704 4.533229 4.405270 3.681966 4.922941 2.658822 1.681632 4.709290 5.388381 5.934718 5.802911 0.000000 6.044096 6.518551 6.775591 1.843311 2.586269 6.098548 6.854210 2.175279 6.536902 7.036106 7.943908 7.257889 7.961529 3.406122 3.937203 3.768534 4.740985 4.774367 4.108209 4.601760 3.984529 5.244467 3.110371 2.253395 4.582976 4.452042 4.982496 4.928151 0.977350 0.000000 7.106286 7.315044 8.300294 3.360255 4.096454 7.635943 8.366002 3.687515 8.098143 7.907699 8.754676 8.809166 9.493491 4.675395 5.239729 3.825472 5.524514 5.799437 4.907493 4.859296 4.213759 5.249502 3.391491 2.409863 5.170826 5.952474 6.396511 6.461883 0.961421 1.567883 0.000000 2.822154 3.429494 5.476914 2.737989 3.276712 6.531574 7.413144 3.164162 6.457394 3.736435 4.631118 6.322749 6.891636 4.328524 5.159883 5.834407 2.505190 2.890850 1.466707 4.188534 4.354096 4.851763 4.882858 4.545411 3.040988 4.485122 5.012190 5.230009 4.180476 3.565382 4.405334 0.000000 1.901804 3.296092 5.089911 3.222770 3.512505 6.466695 7.313962 3.691078 6.297166 3.344234 4.240765 5.992509 6.563802 4.874422 5.630371 6.729205 2.938645 3.195830 2.006479 4.990855 5.225001 5.661049 5.770766 5.457457 3.681354 4.334458 4.767646 5.124740 5.037549 4.332951 5.257260 0.975331 0.000000 3.294663 4.168129 5.164128 1.763820 2.324126 5.791744 6.657559 2.300005 5.831941 4.482602 5.416047 5.926871 6.575591 3.690905 4.447801 5.385447 2.953684 3.066391 2.018508 4.330069 4.280588 5.080456 4.448720 4.027204 3.375466 3.711966 4.274217 4.444030 3.520295 2.777108 3.849333 0.985060 1.581814 0.000000 7.486423 7.831902 4.776157 4.307216 4.146886 2.800185 3.381955 3.529681 3.300967 8.204220 9.044378 4.530419 4.965213 2.672179 1.704454 5.273029 6.361039 5.486548 6.366510 6.569136 5.993659 7.455615 4.964848 5.127970 6.415575 4.201431 4.984673 3.545125 5.527441 5.112323 6.452249 6.505685 6.835151 5.718580 0.000000 8.336083 8.526580 5.353518 5.248078 5.106914 3.317309 3.724607 4.442182 3.770136 8.915415 9.718458 4.978304 5.281503 3.386944 2.408832 5.658495 7.072265 6.168884 7.168461 7.124585 6.535781 7.977212 5.480999 5.745109 7.075445 5.086696 5.835764 4.357286 6.281222 5.950284 7.215227 7.401501 7.738692 6.639326 0.961490 0.000000 7.158426 7.835474 4.115409 4.343137 3.980842 1.835623 2.419498 3.690245 2.397836 8.096312 8.942419 3.782493 4.297514 3.162667 2.313336 6.082909 6.544865 5.625724 6.482228 7.098163 6.598468 8.020340 5.679728 5.763692 6.743553 3.611512 4.337900 2.822521 5.972421 5.419749 6.859687 6.501521 6.698167 5.712377 0.976879 1.562786 0.000000 4.144905 3.438823 3.497169 3.771144 4.082186 4.888424 5.834323 3.167358 4.507607 3.855442 4.627888 4.100592 4.286929 2.686602 3.278688 5.419424 2.445767 1.350151 2.835884 3.977263 4.127551 4.884606 4.607339 4.931447 2.941170 4.554455 5.455202 4.637288 5.544999 5.037830 6.289734 3.678417 3.839264 3.565773 4.480586 5.115946 4.528562 0.000000 4.808008 4.256897 3.797986 3.329509 3.684452 4.495519 5.447188 2.544328 4.288620 4.746605 5.544546 4.251857 4.521204 1.724660 2.318974 4.645342 2.872249 1.886166 3.162759 3.810058 3.726995 4.757469 3.879237 4.224342 3.106859 4.324210 5.272377 4.316015 4.916892 4.459684 5.739850 3.882131 4.209953 3.550416 3.644813 4.292197 3.830080 0.987275 0.000000 3.510136 3.587294 2.665539 3.544949 3.648254 4.332558 5.262887 3.103669 3.888888 3.779128 4.610927 3.384037 3.697945 3.041114 3.512798 6.060230 2.905986 1.922849 3.008688 4.754226 4.873840 5.668207 5.213465 5.387852 3.587007 3.816293 4.670358 3.944761 5.730754 5.079636 6.441509 3.501304 3.452325 3.333243 4.487958 5.198531 4.331505 0.985411 1.575013 0.000000 2.778980 4.357993 1.846752 3.669122 3.362267 3.873722 4.682665 3.612908 3.378535 4.191968 5.037255 2.759297 3.363872 4.181008 4.474174 7.331048 4.118562 3.393830 3.836109 6.213514 6.294144 7.113278 6.456817 6.406602 4.940767 2.823391 3.456036 3.115388 6.309564 5.470915 6.914627 3.681420 3.247151 3.448045 5.048916 5.835723 4.578925 2.754081 3.163963 1.772255 0.000000 1.832522 3.876342 2.614561 3.961943 3.734643 4.791309 5.566772 4.076667 4.308209 3.566920 4.404337 3.572676 4.106094 4.822893 5.245165 7.742856 3.973478 3.462961 3.588747 6.291400 6.480672 7.133067 6.824433 6.723285 4.891078 3.363457 3.845929 3.849123 6.536073 5.696068 7.036429 3.318558 2.675876 3.309697 5.956006 6.766369 5.520067 3.173136 3.734266 2.270130 0.978785 0.000000 0.985198 2.348388 4.712146 5.109027 5.236129 7.061956 7.877096 5.315646 6.575509 1.737960 2.486851 5.686860 6.005116 6.040219 6.727981 8.269619 3.417369 3.498844 3.074258 5.961694 6.453401 6.590209 7.316056 7.240676 4.403339 5.435256 5.857682 6.056277 7.133171 6.448911 7.444817 3.053240 2.287224 3.691768 7.803149 8.608548 7.545446 3.990417 4.776744 3.521745 3.206686 2.337050 0.000000 3.173088 5.053266 2.230264 3.114079 2.607550 3.390636 4.173178 3.195033 3.110294 4.941236 5.829430 2.960868 3.753540 4.048835 4.259325 7.180634 4.551772 3.888263 4.106216 6.446044 6.397223 7.359384 6.325613 6.153461 5.288756 1.864041 2.496623 2.287020 5.855042 4.956296 6.441157 3.664157 3.298021 3.212293 4.713926 5.564400 4.191566 3.278025 3.432697 2.359988 0.977770 1.568001 3.795146 0.000000 0.963172 3.885018 4.968215 5.328586 5.241844 7.133637 7.842453 5.757431 6.709555 3.254767 3.864840 5.917508 6.382517 6.799758 7.397968 9.141848 4.709683 4.763041 4.117683 7.160871 7.537611 7.807291 8.179504 7.942981 5.659068 5.170436 5.337583 5.908379 7.516228 6.727632 7.733147 3.526413 2.559142 4.011160 8.293019 9.151166 7.905184 5.091231 5.753888 4.418577 3.472706 2.500329 1.567188 3.782629 0.000000 6.486150 5.929833 5.744818 3.117648 3.734098 5.216498 6.073207 2.217908 5.446736 6.594380 7.410464 6.030759 6.427637 0.976512 1.605172 2.483006 4.010178 3.523606 4.105500 3.447374 2.766710 4.286660 1.880102 2.275151 3.678964 4.991530 5.885956 4.963289 3.324383 3.240995 4.254759 4.587088 5.276439 3.999618 3.248483 3.838197 3.906310 3.295985 2.379144 3.809148 5.044697 5.604328 6.575518 4.919703 7.401150 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2306,3.5932,1.2781;2.3335,3.2585,-1.0955;-3.1176,1.7498,-.9104;.1229,-.9988,1.6978;-.7912,-.8411,1.9972;-4.1598,-1.0568,-.0961;-5.0815,-1.2891,.0636;.029,-1.3221,.7711;-4.1647,-.2197,-.6299;1.8274,4.0459,-.8478;2.2152,4.7993,-1.3029;-3.9083,1.3091,-1.277;-4.0288,1.6191,-2.1792;.0079,-1.8801,-.8922;-.8145,-2.3956,-1.0722;2.747,-3.9822,-.8422;2.3568,1.2225,-.83;1.3741,.9972,-1.2669;2.185,1.2123,.2016;3.7909,-.8338,-1.4153;3.4426,-1.7081,-1.1325;4.7391,-.9117,-1.5536;2.5079,-3.0939,-.5557;2.451,-3.115,.4349;2.9949,.476,-1.0668;-2.54,-.1301,1.9262;-3.0163,.0648,2.7407;-3.1841,-.5653,1.3219;2.0677,-2.9205,2.0607;1.3525,-2.2719,2.2126;2.647,-2.9075,2.8278;1.7243,1.2197,1.594;1.2114,2.0341,1.7516;1.1209,.455,1.7405;-2.4172,-2.9676,-1.1699;-2.7974,-3.5075,-1.8688;-3.1171,-2.3652,-.8513;.1252,.6871,-1.6755;.0228,-.2872,-1.5532;-.5363,1.1062,-1.0773;-1.5988,1.8403,.1364;-1.113,2.5849,.5458;.7959,3.9331,.5464;-1.8668,1.2479,.8667;.0813,4.3264,1.8846;.7861,-2.4645,-.9727; 0.2845770 0.2502975 0.1770219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55413002220 -1147.55413002213 0.000000000067 -1147.55413002 2 1.143865725587e+03 -5.593471618040e+03 1.853778001958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT232S Tue Nov 5 13:41:25 2024 -19.27663 -19.25752 -19.25397 -19.25240 -19.24934 -19.24768 -19.24567 -19.24259 -19.24150 -19.23702 -19.23681 -19.23587 -19.23455 -19.23276 -19.23185 -1.18356 -1.15295 -1.14622 -1.14397 -1.14059 -1.13967 -1.13504 -1.13382 -1.12854 -1.12681 -1.12195 -1.11967 -1.11876 -1.11409 -1.10847 -0.69390 -0.67772 -0.67478 -0.67185 -0.67075 -0.66324 -0.66280 -0.66117 -0.65819 -0.65747 -0.65622 -0.65528 -0.65062 -0.64681 -0.64371 -0.63722 -0.56660 -0.56088 -0.55760 -0.54787 -0.53835 -0.53075 -0.52454 -0.52034 -0.51205 -0.50606 -0.49986 -0.49573 -0.49103 -0.48827 -0.47819 -0.45739 -0.45320 -0.45033 -0.44860 -0.44813 -0.44379 -0.44034 -0.43908 -0.43807 -0.43691 -0.43206 -0.43147 -0.42824 -0.42585 -0.11644 -0.09515 -0.09045 -0.07362 -0.06199 -0.06036 -0.05332 -0.04993 -0.04752 -0.02758 -0.01913 -0.01055 -0.00771 -0.00056 0.00215 0.00687 0.01061 0.01904 0.02606 0.02610 0.03196 0.03673 0.03806 0.04031 0.04387 0.04982 0.05546 0.05606 0.06233 0.06458 0.07310 0.07389 0.07825 0.08029 0.08365 0.08798 0.09446 0.09608 0.09937 0.10545 0.11091 0.11186 0.11847 0.12026 0.12774 0.12961 0.13548 0.13698 0.13786 0.14452 0.14690 0.14930 0.15299 0.15807 0.16047 0.16241 0.16479 0.16734 0.17081 0.17357 0.17546 0.17613 0.18528 0.18780 0.19100 0.19297 0.19794 0.20330 0.20654 0.21224 0.22074 0.22383 0.22698 0.23768 0.24299 0.25402 0.26135 0.27126 0.27435 0.28729 0.29618 0.30586 0.31326 0.33564 0.34517 0.34677 0.37851 0.37937 0.38821 0.39077 0.39882 0.40660 0.41183 0.41402 0.42090 0.42788 0.43499 0.43803 0.44029 0.44932 0.46141 0.46492 0.47205 0.47361 0.48489 0.48733 0.49158 0.50068 0.50760 0.51480 0.51614 0.51821 0.52665 0.53314 0.54720 0.55542 0.56236 0.57304 0.57645 0.59093 0.60029 0.61495 0.80472 0.80930 0.83135 0.84615 0.84747 0.85966 0.86175 0.86736 0.87540 0.88321 0.88641 0.89132 0.89554 0.90073 0.90464 0.91538 0.92279 0.92803 0.93253 0.93667 0.94368 0.94784 0.95340 0.95467 0.95598 0.96151 0.96765 0.96929 0.97973 0.98097 0.98718 0.99714 0.99921 1.00556 1.01254 1.01982 1.02685 1.02932 1.03610 1.04335 1.04797 1.05952 1.06508 1.08866 1.10172 1.11066 1.13678 1.14144 1.15726 1.16501 1.16921 1.17317 1.17635 1.18454 1.18672 1.19080 1.19833 1.20505 1.20911 1.21671 1.22511 1.23699 1.25146 1.25495 1.26423 1.27134 1.28060 1.28588 1.29384 1.30432 1.30806 1.31411 1.32102 1.33364 1.33991 1.34319 1.34500 1.36090 1.37562 1.37808 1.38397 1.39898 1.40053 1.40884 1.41891 1.43189 1.44626 1.46187 1.46534 1.46773 1.47382 1.48115 1.48832 1.49600 1.50240 1.50713 1.51465 1.52353 1.53481 1.54174 1.55362 1.56653 1.56982 1.57811 1.59625 1.60475 1.61569 1.63764 1.65263 1.65532 1.66063 1.67364 1.69405 1.71008 1.71245 1.72823 1.74524 1.75758 1.77385 1.81389 1.84406 1.90203 1.90663 1.91459 1.91555 1.91940 1.92458 1.92578 1.93079 1.93431 2.07063 2.08739 2.09044 2.11493 2.11897 2.13738 2.14839 2.16209 2.17227 2.18345 2.19037 2.19945 2.21057 2.22015 2.22677 2.22945 2.24113 2.24822 2.26826 2.27736 2.28472 2.33059 2.34443 2.34931 2.35734 2.36709 2.37478 2.38623 2.40894 2.42330 2.44162 2.45583 2.52762 2.53778 2.54400 2.55430 2.56677 2.57381 2.57600 2.58991 2.59979 2.60638 2.61889 2.64625 2.65313 2.67417 2.67770 2.71381 2.73858 2.74187 2.75473 2.79191 2.80570 2.86193 2.95767 2.96469 2.96635 2.97001 2.97675 2.98357 2.99831 3.00327 3.00679 3.01072 3.01406 3.01743 3.02114 3.02572 3.02990 3.03570 3.04051 3.04354 3.04930 3.05206 3.05851 3.06073 3.06561 3.09108 3.09569 3.10068 3.11819 3.13252 3.16530 3.17251 3.17541 3.18232 3.19297 3.19634 3.20346 3.20524 3.20979 3.21413 3.21961 3.22476 3.22661 3.23306 3.24547 3.27358 3.45563 3.56754 3.58894 3.59025 3.59208 3.59400 3.61132 3.61656 3.61998 3.62713 3.63492 3.63803 3.64996 3.66213 3.67474 3.74757 3.77777 3.78151 3.78583 3.78949 3.79284 3.80321 3.80756 3.81359 3.81870 3.83509 3.84616 3.85850 3.86896 3.87508 3.88543 4.83265 4.83987 4.84952 4.86840 4.87492 4.88149 4.90045 4.90934 4.91688 4.92834 4.94269 4.97176 4.99615 5.05391 5.13622 5.21199 5.24336 5.25736 5.27051 5.27583 5.29497 5.30771 5.32485 5.33460 5.35617 5.38376 5.39301 5.40389 5.42611 5.52330 5.53482 5.53897 5.54160 5.54420 5.55148 5.55608 5.56379 5.57476 5.58938 5.59207 5.61484 5.61614 5.65454 5.67364 5.74896 49.75528 49.76095 49.76653 49.77108 49.78021 49.78901 49.79320 49.80397 49.80756 49.81397 49.82065 49.82990 49.84664 49.85096 49.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721362 0.332270 0.371503 -0.710845 0.370783 -0.724593 0.304806 0.366649 0.431239 -0.654617 0.341040 -0.664137 0.307115 -0.843898 0.492757 0.309655 -0.841822 0.487321 0.483838 -0.713044 0.409097 0.322336 -0.731861 0.431949 0.549701 -0.710112 0.314440 0.374811 -0.665994 0.365695 0.306854 -0.611559 0.328897 0.353105 -0.691540 0.305751 0.391619 -0.621157 0.373079 0.369939 -0.725275 0.389272 0.390119 0.356509 0.332760 0.366906 1.00000 -0.5452 0.4829 0.2164 0.7598 -31.3387 -45.6850 -76.8988 0.9752 -5.0720 5.6430 19.9688 5.6225 -25.5913 0.9752 -5.0720 5.6430 -37.8418 86.8951 39.6990 72.3858 -80.1057 -44.2883 -29.8082 -0.4901 -32.6685 -27.4338 -2028.0102 -1807.1148 -946.8723 79.8055 -126.2385 101.2862 172.3817 47.7508 -21.4110 -672.1196 -479.5581 -444.7632 -53.6863 -9.8140 -52.8143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF196 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.55413 RMSD=8.663e-09 Dipole=-0.1861193,-0.0564764,0.2269765 Quadrupole=-0.1260799,0.2674345,-0.1413546,-6.4070225,-7.9087067,-15.1209783 PG=C01 [X(H31O15)] 0 -3.0323757105 1.9421559975 1.2667202644 0 -3.0893613557 2.0094107059 -1.9208235762 0 -2.3472448244 -2.3993175561 1.5486414531 0 1.4349892335 0.8128792826 1.0645032169 0 1.2439366348 0.3499750277 1.9007142726 0 0.4055517166 -3.4896874047 2.4756934488 0 0.5452044635 -4.1520024868 3.1618578377 0 1.4710789972 0.0976813598 0.3867494358 0 -0.5397174216 -3.5752076568 2.1844036848 0 -3.8378216621 2.000029176 -1.3066787996 0 -4.6280364154 2.2325837654 -1.8032289624 0 -2.1384069372 -3.3365269226 1.7275650344 0 -2.7011558993 -3.8778266424 1.1664260614 0 1.5347281707 -1.0689117417 -0.9222821029 0 1.8623155929 -1.9396069566 -0.5920731417 0 3.920521798 0.4226496937 -2.9239974407 0 -1.0767175628 1.6093916552 -1.9966958596 0 -1.1184896769 0.5470651277 -1.7189933777 0 -0.8028204058 2.0933190076 -1.1109454456 0 0.9103323613 1.7549648565 -3.6270219895 0 1.7727368297 1.4149026381 -3.3009934156 0 1.0751269018 2.3622087156 -4.3538992939 0 3.1234691987 0.6655316665 -2.4403006342 0 3.4120116032 1.2081598013 -1.6610118864 0 -0.3461769964 1.7359148299 -2.6827864227 0 0.3096796099 -0.8042654318 3.0685573177 0 0.2866280177 -0.6205154323 4.0140878252 0 0.4669943653 -1.7717161158 2.9746216965 0 3.6282463517 1.9458890985 -0.1653901542 0 2.9565424932 1.6831477179 0.4941505581 0 3.9088871248 2.8424656653 0.0388707149 0 -0.4842784501 2.5807317982 0.2352299046 0 -1.2845188209 2.5201857703 0.7895038982 0 0.2011690511 1.9988445521 0.6376128967 0 2.1601693275 -3.3629208336 0.2970966375 0 2.4266013281 -4.21827612 -0.0519641422 0 1.5809077403 -3.5278054983 1.0662271241 0 -1.1080657775 -0.7222078571 -1.2588354065 0 -0.1617645171 -1.0016782799 -1.2253410695 0 -1.4298453561 -0.7431463394 -0.3276778083 0 -1.9341025587 -0.6086617295 1.3659945464 0 -2.4614393422 0.211077579 1.4552302062 0 -3.4824768915 2.0259761155 0.3943684365 0 -1.2039211192 -0.5415111335 2.0128015107 0 -3.5805867307 2.399547892 1.9132159814 0 2.1739939965 -0.6980218878 -1.5605262672 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0324,1.9422,1.2667;-3.0894,2.0094,-1.9208;-2.3472,-2.3993,1.5486;1.435,.8129,1.0645;1.2439,.35,1.9007;.4056,-3.4897,2.4757;.5452,-4.152,3.1619;1.4711,.0977,.3867;-.5397,-3.5752,2.1844;-3.8378,2,-1.3067;-4.628,2.2326,-1.8032;-2.1384,-3.3365,1.7276;-2.7012,-3.8778,1.1664;1.5347,-1.0689,-.9223;1.8623,-1.9396,-.5921;3.9205,.4227,-2.924;-1.0767,1.6094,-1.9967;-1.1185,.5471,-1.719;-.8028,2.0933,-1.1109;.9103,1.755,-3.627;1.7727,1.4149,-3.301;1.0751,2.3622,-4.3539;3.1235,.6655,-2.4403;3.412,1.2082,-1.661;-.3462,1.7359,-2.6828;.3097,-.8043,3.0686;.2866,-.6205,4.0141;.467,-1.7717,2.9746;3.6282,1.9459,-.1654;2.9565,1.6831,.4942;3.9089,2.8425,.0389;-.4843,2.5807,.2352;-1.2845,2.5202,.7895;.2012,1.9988,.6376;2.1602,-3.3629,.2971;2.4266,-4.2183,-.052;1.5809,-3.5278,1.0662;-1.1081,-.7222,-1.2588;-.1618,-1.0017,-1.2253;-1.4298,-.7431,-.3277;-1.9341,-.6087,1.366;-2.4614,.2111,1.4552;-3.4825,2.026,.3944;-1.2039,-.5415,2.0128;-3.5806,2.3995,1.9132;2.174,-.698,-1.5605; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF196/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF196 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1448.3210708020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473103289 0.000000 3.188763 0.000000 4.404234 5.659047 0.000000 4.612321 5.551001 4.985769 0.000000 4.606933 6.011269 4.536425 0.974695 0.000000 6.541092 7.860271 3.102615 4.643628 3.971964 0.000000 7.316378 8.775348 3.747083 5.462661 4.727210 0.963839 0.000000 4.945456 5.456851 4.707929 0.985982 1.551559 4.285820 5.159291 0.000000 6.123462 7.385224 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5.744818 3.117648 3.734098 5.216498 6.073207 2.217908 5.446736 6.594380 7.410464 6.030759 6.427637 0.976512 1.605172 2.483006 4.010178 3.523606 4.105500 3.447374 2.766710 4.286660 1.880102 2.275151 3.678964 4.991530 5.885956 4.963289 3.324383 3.240995 4.254759 4.587088 5.276439 3.999618 3.248483 3.838197 3.906310 3.295985 2.379144 3.809148 5.044697 5.604328 6.575518 4.919703 7.401150 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2306,3.5932,1.2781;2.3335,3.2585,-1.0955;-3.1176,1.7498,-.9104;.1229,-.9988,1.6978;-.7912,-.8411,1.9972;-4.1598,-1.0568,-.0961;-5.0815,-1.2891,.0636;.029,-1.3221,.7711;-4.1647,-.2197,-.6299;1.8274,4.0459,-.8478;2.2152,4.7993,-1.3029;-3.9083,1.3091,-1.277;-4.0288,1.6191,-2.1792;.0079,-1.8801,-.8922;-.8145,-2.3956,-1.0722;2.747,-3.9822,-.8422;2.3568,1.2225,-.83;1.3741,.9972,-1.2669;2.185,1.2123,.2016;3.7909,-.8338,-1.4153;3.4426,-1.7081,-1.1325;4.7391,-.9117,-1.5536;2.5079,-3.0939,-.5557;2.451,-3.115,.4349;2.9949,.476,-1.0668;-2.54,-.1301,1.9262;-3.0163,.0648,2.7407;-3.1841,-.5653,1.3219;2.0677,-2.9205,2.0607;1.3525,-2.2719,2.2126;2.647,-2.9075,2.8278;1.7243,1.2197,1.594;1.2114,2.0341,1.7516;1.1209,.455,1.7405;-2.4172,-2.9676,-1.1699;-2.7974,-3.5075,-1.8688;-3.1171,-2.3652,-.8513;.1252,.6871,-1.6755;.0228,-.2872,-1.5532;-.5363,1.1062,-1.0773;-1.5988,1.8403,.1364;-1.113,2.5849,.5458;.7959,3.9331,.5464;-1.8668,1.2479,.8667;.0813,4.3264,1.8846;.7861,-2.4645,-.9727; 0.2845770 0.2502975 0.1770219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55413002220 -1147.55413002214 0.000000000060 -1147.55413002 2 1.143865725587e+03 -5.593471618040e+03 1.853778001958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT15656.300S Tue Nov 5 14:18:57 2024 -19.27663 -19.25752 -19.25397 -19.25240 -19.24934 -19.24768 -19.24567 -19.24259 -19.24150 -19.23702 -19.23681 -19.23587 -19.23455 -19.23276 -19.23185 -1.18356 -1.15295 -1.14622 -1.14397 -1.14059 -1.13967 -1.13504 -1.13382 -1.12854 -1.12681 -1.12195 -1.11967 -1.11876 -1.11409 -1.10847 -0.69390 -0.67772 -0.67478 -0.67185 -0.67075 -0.66324 -0.66280 -0.66117 -0.65819 -0.65747 -0.65622 -0.65528 -0.65062 -0.64681 -0.64371 -0.63722 -0.56660 -0.56088 -0.55760 -0.54787 -0.53835 -0.53075 -0.52454 -0.52034 -0.51205 -0.50606 -0.49986 -0.49573 -0.49103 -0.48827 -0.47819 -0.45739 -0.45320 -0.45033 -0.44860 -0.44813 -0.44379 -0.44034 -0.43908 -0.43807 -0.43691 -0.43206 -0.43147 -0.42824 -0.42585 -0.11644 -0.09515 -0.09045 -0.07362 -0.06199 -0.06036 -0.05332 -0.04993 -0.04752 -0.02758 -0.01913 -0.01055 -0.00771 -0.00056 0.00215 0.00687 0.01061 0.01904 0.02606 0.02610 0.03196 0.03673 0.03806 0.04031 0.04387 0.04982 0.05546 0.05606 0.06233 0.06458 0.07310 0.07389 0.07825 0.08029 0.08365 0.08798 0.09446 0.09608 0.09937 0.10545 0.11091 0.11186 0.11847 0.12026 0.12774 0.12961 0.13548 0.13698 0.13786 0.14452 0.14690 0.14930 0.15299 0.15807 0.16047 0.16241 0.16479 0.16734 0.17081 0.17357 0.17546 0.17613 0.18528 0.18780 0.19100 0.19297 0.19794 0.20330 0.20654 0.21224 0.22074 0.22383 0.22698 0.23768 0.24299 0.25402 0.26135 0.27126 0.27435 0.28729 0.29618 0.30586 0.31326 0.33564 0.34517 0.34677 0.37851 0.37937 0.38821 0.39077 0.39882 0.40660 0.41183 0.41402 0.42090 0.42788 0.43499 0.43803 0.44029 0.44932 0.46141 0.46492 0.47205 0.47361 0.48489 0.48733 0.49158 0.50068 0.50760 0.51480 0.51614 0.51821 0.52665 0.53314 0.54720 0.55542 0.56236 0.57304 0.57645 0.59093 0.60029 0.61495 0.80472 0.80930 0.83135 0.84615 0.84747 0.85966 0.86175 0.86736 0.87540 0.88321 0.88641 0.89132 0.89554 0.90073 0.90464 0.91538 0.92279 0.92803 0.93253 0.93667 0.94368 0.94784 0.95340 0.95467 0.95598 0.96151 0.96765 0.96929 0.97973 0.98097 0.98718 0.99714 0.99921 1.00556 1.01254 1.01982 1.02685 1.02932 1.03610 1.04335 1.04797 1.05952 1.06508 1.08866 1.10172 1.11066 1.13678 1.14144 1.15726 1.16501 1.16921 1.17317 1.17635 1.18454 1.18672 1.19080 1.19833 1.20505 1.20911 1.21671 1.22511 1.23699 1.25146 1.25495 1.26423 1.27134 1.28060 1.28588 1.29384 1.30432 1.30806 1.31411 1.32102 1.33364 1.33991 1.34319 1.34500 1.36090 1.37562 1.37808 1.38397 1.39898 1.40053 1.40884 1.41891 1.43189 1.44626 1.46187 1.46534 1.46773 1.47382 1.48115 1.48832 1.49600 1.50240 1.50713 1.51465 1.52353 1.53481 1.54174 1.55362 1.56653 1.56982 1.57811 1.59625 1.60475 1.61569 1.63764 1.65263 1.65532 1.66063 1.67364 1.69405 1.71008 1.71245 1.72823 1.74524 1.75758 1.77385 1.81389 1.84406 1.90203 1.90663 1.91459 1.91555 1.91940 1.92458 1.92578 1.93079 1.93431 2.07063 2.08739 2.09044 2.11493 2.11897 2.13738 2.14839 2.16209 2.17227 2.18345 2.19037 2.19945 2.21057 2.22015 2.22677 2.22945 2.24113 2.24822 2.26826 2.27736 2.28472 2.33059 2.34443 2.34931 2.35734 2.36709 2.37478 2.38623 2.40894 2.42330 2.44162 2.45583 2.52762 2.53778 2.54400 2.55430 2.56677 2.57381 2.57600 2.58991 2.59979 2.60638 2.61889 2.64625 2.65313 2.67417 2.67770 2.71381 2.73858 2.74187 2.75473 2.79191 2.80570 2.86193 2.95767 2.96469 2.96635 2.97001 2.97675 2.98357 2.99831 3.00327 3.00679 3.01072 3.01406 3.01743 3.02114 3.02572 3.02990 3.03570 3.04051 3.04354 3.04930 3.05206 3.05851 3.06073 3.06561 3.09108 3.09569 3.10068 3.11819 3.13252 3.16530 3.17251 3.17541 3.18232 3.19297 3.19634 3.20346 3.20524 3.20979 3.21413 3.21961 3.22476 3.22661 3.23306 3.24547 3.27358 3.45563 3.56754 3.58894 3.59025 3.59208 3.59400 3.61132 3.61656 3.61998 3.62713 3.63492 3.63803 3.64996 3.66213 3.67474 3.74757 3.77777 3.78151 3.78583 3.78949 3.79284 3.80321 3.80756 3.81359 3.81870 3.83509 3.84616 3.85850 3.86896 3.87508 3.88543 4.83265 4.83987 4.84952 4.86840 4.87492 4.88149 4.90045 4.90934 4.91688 4.92834 4.94269 4.97176 4.99615 5.05391 5.13622 5.21199 5.24336 5.25736 5.27051 5.27583 5.29497 5.30771 5.32485 5.33460 5.35617 5.38376 5.39301 5.40389 5.42611 5.52330 5.53482 5.53897 5.54160 5.54420 5.55148 5.55608 5.56379 5.57476 5.58938 5.59207 5.61484 5.61614 5.65454 5.67364 5.74896 49.75528 49.76095 49.76653 49.77108 49.78021 49.78901 49.79320 49.80397 49.80756 49.81397 49.82065 49.82990 49.84664 49.85096 49.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721362 0.332270 0.371503 -0.710845 0.370783 -0.724593 0.304806 0.366649 0.431239 -0.654617 0.341040 -0.664137 0.307115 -0.843898 0.492757 0.309655 -0.841822 0.487321 0.483838 -0.713044 0.409097 0.322336 -0.731861 0.431949 0.549701 -0.710112 0.314440 0.374811 -0.665994 0.365695 0.306854 -0.611559 0.328897 0.353105 -0.691540 0.305751 0.391619 -0.621157 0.373079 0.369939 -0.725275 0.389272 0.390119 0.356509 0.332760 0.366906 1.00000 -0.5452 0.4829 0.2164 0.7598 -31.3387 -45.6850 -76.8988 0.9752 -5.0720 5.6430 19.9688 5.6225 -25.5913 0.9752 -5.0720 5.6430 -37.8418 86.8951 39.6990 72.3858 -80.1057 -44.2883 -29.8082 -0.4901 -32.6685 -27.4338 -2028.0102 -1807.1148 -946.8723 79.8055 -126.2385 101.2862 172.3817 47.7508 -21.4110 -672.1196 -479.5581 -444.7632 -53.6863 -9.8140 -52.8143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF196 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.55413 RMSD=8.663e-09 Dipole=-0.1861193,-0.0564764,0.2269765 Quadrupole=-0.1260799,0.2674345,-0.1413546,-6.4070225,-7.9087067,-15.1209783 PG=C01 [X(H31O15)] 0 -3.0323757105 1.9421559975 1.2667202644 0 -3.0893613557 2.0094107059 -1.9208235762 0 -2.3472448244 -2.3993175561 1.5486414531 0 1.4349892335 0.8128792826 1.0645032169 0 1.2439366348 0.3499750277 1.9007142726 0 0.4055517166 -3.4896874047 2.4756934488 0 0.5452044635 -4.1520024868 3.1618578377 0 1.4710789972 0.0976813598 0.3867494358 0 -0.5397174216 -3.5752076568 2.1844036848 0 -3.8378216621 2.000029176 -1.3066787996 0 -4.6280364154 2.2325837654 -1.8032289624 0 -2.1384069372 -3.3365269226 1.7275650344 0 -2.7011558993 -3.8778266424 1.1664260614 0 1.5347281707 -1.0689117417 -0.9222821029 0 1.8623155929 -1.9396069566 -0.5920731417 0 3.920521798 0.4226496937 -2.9239974407 0 -1.0767175628 1.6093916552 -1.9966958596 0 -1.1184896769 0.5470651277 -1.7189933777 0 -0.8028204058 2.0933190076 -1.1109454456 0 0.9103323613 1.7549648565 -3.6270219895 0 1.7727368297 1.4149026381 -3.3009934156 0 1.0751269018 2.3622087156 -4.3538992939 0 3.1234691987 0.6655316665 -2.4403006342 0 3.4120116032 1.2081598013 -1.6610118864 0 -0.3461769964 1.7359148299 -2.6827864227 0 0.3096796099 -0.8042654318 3.0685573177 0 0.2866280177 -0.6205154323 4.0140878252 0 0.4669943653 -1.7717161158 2.9746216965 0 3.6282463517 1.9458890985 -0.1653901542 0 2.9565424932 1.6831477179 0.4941505581 0 3.9088871248 2.8424656653 0.0388707149 0 -0.4842784501 2.5807317982 0.2352299046 0 -1.2845188209 2.5201857703 0.7895038982 0 0.2011690511 1.9988445521 0.6376128967 0 2.1601693275 -3.3629208336 0.2970966375 0 2.4266013281 -4.21827612 -0.0519641422 0 1.5809077403 -3.5278054983 1.0662271241 0 -1.1080657775 -0.7222078571 -1.2588354065 0 -0.1617645171 -1.0016782799 -1.2253410695 0 -1.4298453561 -0.7431463394 -0.3276778083 0 -1.9341025587 -0.6086617295 1.3659945464 0 -2.4614393422 0.211077579 1.4552302062 0 -3.4824768915 2.0259761155 0.3943684365 0 -1.2039211192 -0.5415111335 2.0128015107 0 -3.5805867307 2.399547892 1.9132159814 0 2.1739939965 -0.6980218878 -1.5605262672 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0324,1.9422,1.2667;-3.0894,2.0094,-1.9208;-2.3472,-2.3993,1.5486;1.435,.8129,1.0645;1.2439,.35,1.9007;.4056,-3.4897,2.4757;.5452,-4.152,3.1619;1.4711,.0977,.3867;-.5397,-3.5752,2.1844;-3.8378,2,-1.3067;-4.628,2.2326,-1.8032;-2.1384,-3.3365,1.7276;-2.7012,-3.8778,1.1664;1.5347,-1.0689,-.9223;1.8623,-1.9396,-.5921;3.9205,.4227,-2.924;-1.0767,1.6094,-1.9967;-1.1185,.5471,-1.719;-.8028,2.0933,-1.1109;.9103,1.755,-3.627;1.7727,1.4149,-3.301;1.0751,2.3622,-4.3539;3.1235,.6655,-2.4403;3.412,1.2082,-1.661;-.3462,1.7359,-2.6828;.3097,-.8043,3.0686;.2866,-.6205,4.0141;.467,-1.7717,2.9746;3.6282,1.9459,-.1654;2.9565,1.6831,.4942;3.9089,2.8425,.0389;-.4843,2.5807,.2352;-1.2845,2.5202,.7895;.2012,1.9988,.6376;2.1602,-3.3629,.2971;2.4266,-4.2183,-.052;1.5809,-3.5278,1.0662;-1.1081,-.7222,-1.2588;-.1618,-1.0017,-1.2253;-1.4298,-.7431,-.3277;-1.9341,-.6087,1.366;-2.4614,.2111,1.4552;-3.4825,2.026,.3944;-1.2039,-.5415,2.0128;-3.5806,2.3995,1.9132;2.174,-.698,-1.5605; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF196/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF196 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1448.3210708020 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473103289 0.000000 3.188763 0.000000 4.404234 5.659047 0.000000 4.612321 5.551001 4.985769 0.000000 4.606933 6.011269 4.536425 0.974695 0.000000 6.541092 7.860271 3.102615 4.643628 3.971964 0.000000 7.316378 8.775348 3.747083 5.462661 4.727210 0.963839 0.000000 4.945456 5.456851 4.707929 0.985982 1.551559 4.285820 5.159291 0.000000 6.123462 7.385224 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2306,3.5932,1.2781;2.3335,3.2585,-1.0955;-3.1176,1.7498,-.9104;.1229,-.9988,1.6978;-.7912,-.8411,1.9972;-4.1598,-1.0568,-.0961;-5.0815,-1.2891,.0636;.029,-1.3221,.7711;-4.1647,-.2197,-.6299;1.8274,4.0459,-.8478;2.2152,4.7993,-1.3029;-3.9083,1.3091,-1.277;-4.0288,1.6191,-2.1792;.0079,-1.8801,-.8922;-.8145,-2.3956,-1.0722;2.747,-3.9822,-.8422;2.3568,1.2225,-.83;1.3741,.9972,-1.2669;2.185,1.2123,.2016;3.7909,-.8338,-1.4153;3.4426,-1.7081,-1.1325;4.7391,-.9117,-1.5536;2.5079,-3.0939,-.5557;2.451,-3.115,.4349;2.9949,.476,-1.0668;-2.54,-.1301,1.9262;-3.0163,.0648,2.7407;-3.1841,-.5653,1.3219;2.0677,-2.9205,2.0607;1.3525,-2.2719,2.2126;2.647,-2.9075,2.8278;1.7243,1.2197,1.594;1.2114,2.0341,1.7516;1.1209,.455,1.7405;-2.4172,-2.9676,-1.1699;-2.7974,-3.5075,-1.8688;-3.1171,-2.3652,-.8513;.1252,.6871,-1.6755;.0228,-.2872,-1.5532;-.5363,1.1062,-1.0773;-1.5988,1.8403,.1364;-1.113,2.5849,.5458;.7959,3.9331,.5464;-1.8668,1.2479,.8667;.0813,4.3264,1.8846;.7861,-2.4645,-.9727; 0.2845770 0.2502975 0.1770219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.11D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 918 912 912 918 918 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56692066720 -1147.59663489252 -0.029714225322 -1147.59676684008 -0.000131947554 -1147.59683472393 -0.000067883856 -1147.59685071130 -0.000015987368 -1147.59685106742 -0.000000356123 -1147.59685115851 -0.000000091088 -1147.59685116253 -0.000000004017 -1147.59685116266 -0.000000000132 -1147.59685116 9 1.143752731448e+03 -5.593524186143e+03 1.853900843059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.42648 1.43252 1.43702 1.44294 1.45272 1.46214 1.46737 1.47183 1.49069 1.49715 1.50074 1.50975 1.51870 1.53014 1.53677 1.55179 1.55400 1.56148 1.57317 1.57892 1.59155 1.59943 1.61817 1.62245 1.63117 1.64292 1.65503 1.66139 1.67282 1.68600 1.69723 1.70596 1.71597 1.73025 1.75524 1.76844 1.77476 1.80547 1.81584 1.83936 1.84746 1.85701 1.88568 1.90519 1.91860 1.97251 1.97966 1.98672 2.00551 2.02882 2.03356 2.04740 2.06228 2.06530 2.08297 2.09769 2.10557 2.12064 2.13031 2.13335 2.14299 2.15802 2.16463 2.18500 2.19766 2.21910 2.22988 2.28404 2.58415 2.59474 2.60688 2.61554 2.62635 2.63666 2.64242 2.64850 2.66469 2.67383 2.68243 2.68885 2.71062 2.71764 2.72157 2.73813 2.74335 2.76057 2.77393 2.77660 2.79890 2.81281 2.83250 2.85863 2.87411 2.89672 2.90776 2.94462 2.96727 2.98345 3.01856 3.02793 3.04048 3.04433 3.05012 3.05571 3.06655 3.07476 3.08295 3.10189 3.10835 3.11514 3.12419 3.12588 3.13780 3.14052 3.15494 3.16322 3.16990 3.18044 3.18165 3.18908 3.19298 3.19871 3.20799 3.21673 3.22320 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4.66332 4.70192 4.70697 4.71034 4.72176 4.73241 4.73912 4.74376 4.75103 4.75927 4.76348 4.77952 4.78321 4.79301 4.79938 4.81008 4.83518 4.91471 4.95076 4.95747 4.96619 4.97581 4.98036 4.99429 5.02555 5.03323 5.04241 5.05383 5.06265 5.07005 5.07519 5.08335 5.08749 5.09968 5.10214 5.10624 5.10988 5.11320 5.11597 5.12488 5.13043 5.13457 5.14915 5.15204 5.15549 5.16203 5.16439 5.16837 5.17210 5.17459 5.18293 5.18862 5.20289 5.20591 5.21549 5.22237 5.22735 5.23264 5.24465 5.24592 5.25177 5.25592 5.26878 5.27429 5.28480 5.28707 5.30038 5.30494 5.31524 5.31669 5.32478 5.33237 5.33573 5.33831 5.34080 5.34326 5.34679 5.35065 5.35372 5.36097 5.36700 5.37481 5.38601 5.39041 5.40337 5.40909 5.41524 5.42419 5.42741 5.42979 5.43880 5.44731 5.45618 5.45728 5.45902 5.46317 5.46917 5.47283 5.47631 5.48337 5.48726 5.49856 5.50574 5.50909 5.52091 5.53486 5.54597 5.55165 5.55782 5.56341 5.58025 5.58853 5.58879 5.61401 5.62403 5.63818 5.64493 5.65350 5.66322 5.66668 5.67706 5.69789 5.69988 5.70501 5.71223 5.71628 5.71826 5.72868 5.73678 5.74286 5.74875 5.76275 5.78255 5.79558 5.83304 5.85666 6.56698 6.62860 6.81688 6.82699 6.83836 6.84549 6.85652 6.85678 6.86666 6.87472 6.87980 6.88655 6.88762 6.89395 6.89745 6.90086 6.91096 6.91784 6.92477 6.93223 6.93372 6.93789 6.95918 6.96719 6.97208 6.98974 6.99571 7.02621 7.04186 7.06229 7.08833 14.22490 14.23924 14.24325 14.24528 14.24959 14.25154 14.25357 14.25663 14.25962 14.27281 14.27454 14.27865 14.28720 14.28958 14.29543 14.29864 14.29991 14.30247 14.30782 14.31259 14.31620 14.31897 14.32141 14.32817 14.33560 14.33914 14.34196 14.34867 14.35691 14.36027 14.36399 14.36921 14.37219 14.37866 14.38283 14.38448 14.38619 14.39469 14.40204 14.40422 14.40690 14.41944 14.43295 14.44905 14.45190 14.54760 14.55400 14.55690 14.55947 14.56018 14.57271 14.57742 14.57783 14.58064 14.58294 14.58899 14.59964 14.61109 14.62738 14.70234 14.77155 14.91766 14.92145 14.92704 14.93133 14.93369 14.93763 14.93918 14.95980 14.96375 14.96863 14.97082 14.97637 14.97847 14.98047 49.88237 49.88932 49.89477 49.89816 49.90366 49.90740 49.91470 49.92611 49.93651 49.94199 49.94779 49.96549 49.98192 50.01027 50.01545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.671161 0.301620 0.369448 -0.779099 0.347818 -0.742488 0.265961 0.466739 0.483167 -0.567460 0.269314 -0.618804 0.249421 -0.841529 0.481548 0.266009 -0.947699 0.634941 0.603158 -0.660912 0.420570 0.248973 -0.718962 0.469483 0.546769 -0.683797 0.264378 0.415619 -0.625298 0.378534 0.249412 -0.695145 0.316559 0.388418 -0.654322 0.248139 0.405886 -0.787313 0.420479 0.412007 -0.721870 0.374243 0.403501 0.379097 0.281115 0.353534 1.00000 -0.4885 0.4689 0.1788 0.7004 -31.8206 -45.5646 -76.4733 0.8579 -5.0869 5.4057 19.4656 5.7216 -25.1872 0.8579 -5.0869 5.4057 -38.5653 83.4026 38.5630 70.7442 -77.7112 -43.3363 -28.1720 -0.0835 -31.5079 -26.4983 -2034.8936 -1805.9041 -944.4466 75.2379 -123.1930 96.2293 167.2027 45.5463 -20.2013 -678.1345 -480.9123 -445.3801 -53.7784 -8.4305 -52.9897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF196 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5968512 RMSD=7.391e-09 Dipole=-0.1819506,-0.0501085,0.2007613 Quadrupole=0.0722272,0.0630049,-0.1352321,-6.2732884,-7.7560501,-14.8472404 PG=C01 [X(H31O15)] 0 -3.0323757105 1.9421559975 1.2667202644 0 -3.0893613557 2.0094107059 -1.9208235762 0 -2.3472448244 -2.3993175561 1.5486414531 0 1.4349892335 0.8128792826 1.0645032169 0 1.2439366348 0.3499750277 1.9007142726 0 0.4055517166 -3.4896874047 2.4756934488 0 0.5452044635 -4.1520024868 3.1618578377 0 1.4710789972 0.0976813598 0.3867494358 0 -0.5397174216 -3.5752076568 2.1844036848 0 -3.8378216621 2.000029176 -1.3066787996 0 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0.6376128967 0 2.1601693275 -3.3629208336 0.2970966375 0 2.4266013281 -4.21827612 -0.0519641422 0 1.5809077403 -3.5278054983 1.0662271241 0 -1.1080657775 -0.7222078571 -1.2588354065 0 -0.1617645171 -1.0016782799 -1.2253410695 0 -1.4298453561 -0.7431463394 -0.3276778083 0 -1.9341025587 -0.6086617295 1.3659945464 0 -2.4614393422 0.211077579 1.4552302062 0 -3.4824768915 2.0259761155 0.3943684365 0 -1.2039211192 -0.5415111335 2.0128015107 0 -3.5805867307 2.399547892 1.9132159814 0 2.1739939965 -0.6980218878 -1.5605262672