Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization 14H2OH3O CONF38 gas EM64L-G16RevC.01 7-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:-5.7825,.0419,-.5107;2.5174,3.4902,2.0267;-2.655,3.3595,.911;2.4734,-2.5933,-1.2121;2.7487,-1.7655,-1.66;-.4291,-3.3052,1.6976;-1.0572,-2.5041,1.9418;3.021,-3.3236,-1.519;-.7243,-4.0627,2.2261;2.13,2.9167,1.3538;2.855,2.3034,1.0192;-2.2542,2.7218,.3066;-1.3769,3.0929,.0616;.6214,.5457,1.2588;1.2751,-.2388,1.3953;-2.2719,-.6492,1.402;-1.4164,-.7636,-1.7975;-2.1813,-.4375,-1.2059;-.68,-.0542,-1.7036;-.3325,-2.866,-1.0049;-.4263,-3.1226,-.042;.6393,-2.8402,-1.1513;-1.584,-.9463,2.0636;-.7906,-.3968,1.8688;-1.0231,-1.6712,-1.4723;2.0625,-1.6334,1.4717;1.3538,-2.267,1.7712;2.3456,-1.9914,.61;3.825,1.0059,.4494;3.6535,.6125,-.4447;3.9775,.2511,1.0296;.486,.9299,-1.3256;.576,.766,-.2866;.3646,1.8999,-1.3716;2.9161,-.0245,-2.0063;3.2864,.2672,-2.8504;2.0186,.3903,-1.9251;.3088,3.6038,-.5672;1.0157,3.5062,.1143;.4363,4.447,-1.0162;-3.0747,.1756,-.1639;-4.05,.1429,-.3251;-6.2808,.1674,-1.3284;-2.8385,1.1276,.0078;-6.3875,-.2971,.1621;1.0615,1.3256,1.6489; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6533658/Gau-2906267.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6533658/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF38/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 CONF38 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 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 26 26 29 29 30 32 32 32 34 35 35 38 38 41 41 42 43 45 10 12 5 8 22 28 35 7 9 21 23 11 39 46 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 27 28 30 31 35 33 34 37 38 36 37 39 40 42 44 1.7454 0.9658 0.9662 0.9653 0.9657 0.9806 0.963 1.8516 1.9232 1.7829 1.0468 0.9697 1.7492 1.649 1.0068 1.7679 1.9391 1.7172 0.9835 1.724 1.8703 1.0302 1.804 1.5617 0.9768 1.6034 0.9996 1.0206 1.0269 1.0413 1.5033 1.5718 1.0008 0.9831 1.457 0.9846 0.9967 0.9752 0.9918 0.9642 1.8407 1.0556 0.9786 1.7319 1.885 0.9669 0.9921 0.9867 0.9638 0.9891 0.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 43 5 5 5 8 8 22 4 7 7 9 6 2 2 2 11 11 39 3 3 13 15 15 15 24 24 33 18 18 19 21 21 22 7 7 16 15 15 27 11 11 30 19 19 19 33 33 34 32 5 5 5 30 30 36 32 13 13 13 34 34 39 18 18 42 10 1 1 1 4 4 4 4 4 4 5 6 6 6 7 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 41 41 41 46 43 45 45 8 22 28 22 28 28 35 9 21 21 23 11 39 46 39 46 46 13 44 44 24 33 46 33 46 46 19 25 25 22 25 25 16 24 24 27 28 28 30 31 31 33 34 37 34 37 37 38 30 36 37 36 37 37 35 34 39 40 39 40 40 42 44 44 14 126.4901 124.5929 108.1889 109.5674 113.9304 100.7884 118.2073 125.244 86.8351 159.9393 106.7406 98.8039 128.6155 158.7239 107.7321 122.927 127.0515 115.0856 86.9921 91.8942 106.0751 125.3398 127.4499 93.0951 104.8924 105.6133 112.6816 129.3989 107.2019 105.2887 112.368 107.6247 104.0436 118.3189 113.5294 116.8581 104.789 104.9378 102.5987 114.8242 103.7953 120.0815 118.7609 105.0235 101.7001 121.1462 112.2151 102.1639 102.5239 113.7219 151.585 102.1684 120.0104 107.9071 118.8691 98.5331 106.961 163.5718 85.5973 112.7345 120.9817 100.6127 126.0288 108.2704 117.3607 111.6189 107.0766 147.4105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 12 14 17 17 6 4 14 17 4 29 14 10 1 12 10 12 14 17 17 6 4 14 17 4 29 14 10 1 12 11 13 15 18 19 21 22 24 25 28 30 33 39 42 44 11 13 15 18 19 21 22 24 25 28 30 33 39 42 44 29 38 26 41 32 20 20 23 20 26 35 32 38 41 41 29 38 26 41 32 20 20 23 20 26 35 32 38 41 41 6 4 7 2 3 1 2 3 2 1 3 1 4 3 4 6 4 7 2 3 1 2 3 2 1 3 1 4 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6722 170.5693 168.026 178.5007 180.2579 171.4293 179.4112 174.7478 166.2785 166.4801 176.8931 168.1537 180.3291 173.966 177.5466 175.2285 173.4752 182.0379 170.3569 169.5595 183.051 171.4568 183.5593 180.4576 182.4943 178.776 171.6529 176.0173 179.0582 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 43 43 45 45 8 22 28 5 5 8 8 28 28 5 5 8 8 22 22 4 4 4 9 21 7 7 9 9 6 6 2 2 39 39 46 46 2 2 2 11 11 11 46 46 46 2 11 39 3 3 3 44 44 44 3 3 13 13 15 15 33 33 46 46 24 24 33 33 46 46 15 15 15 24 24 24 46 46 46 15 24 33 18 18 19 19 18 18 18 25 25 25 19 19 25 25 11 11 11 31 31 31 19 33 37 19 33 34 32 32 32 5 30 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 35 35 35 41 41 41 41 5 5 5 20 20 20 20 20 20 26 26 26 26 26 26 35 35 35 7 7 20 20 20 20 23 23 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 46 46 46 38 38 38 38 38 38 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 46 46 46 20 20 20 20 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 34 34 34 37 37 37 38 38 38 37 37 37 18 44 18 44 35 35 35 21 25 21 25 21 25 15 27 15 27 15 27 30 36 37 23 23 22 25 22 25 16 24 30 31 30 31 30 31 13 34 40 13 34 40 13 34 40 14 14 14 34 39 40 34 39 40 18 42 18 42 7 16 7 16 7 16 27 28 27 28 27 28 19 34 37 19 34 37 19 34 37 10 10 10 21 22 21 22 33 34 37 33 34 37 42 44 42 44 5 36 37 5 36 37 38 38 38 35 35 35 13 39 40 32 32 32 -41.1922 86.8214 127.6492 -104.3372 -163.9353 61.1102 -30.2119 -132.3295 -5.7951 94.6743 -138.7913 -33.1541 93.3803 43.5193 150.4034 169.7977 -83.3182 -69.5588 37.3253 57.3626 -168.6165 -45.8871 162.8944 -62.1898 126.8075 4.0712 -112.4525 124.8112 101.5847 -14.0438 -157.1655 75.9881 -10.6452 -137.4916 76.8567 -49.9897 -98.3475 175.3261 41.6673 122.9501 36.6238 -97.0351 37.5839 -48.7424 177.5988 -172.2788 -62.2511 52.7763 173.9643 75.4239 -57.5212 4.4824 -94.0581 132.9969 178.4206 47.8577 -17.3012 -147.8641 -17.6658 -139.058 89.4265 -31.9658 -132.1182 106.4895 2.7071 112.1582 -110.1251 -0.674 135.126 -115.423 88.488 -146.4274 -27.9821 -11.5745 113.5101 -128.0446 -158.9341 -33.8495 84.5958 97.6001 -154.8169 -13.8606 -21.5184 -142.0741 92.6993 -27.8563 59.3736 -50.9644 166.5894 -58.1298 -168.4678 49.086 142.3717 17.3976 -104.4552 130.5707 -126.535 95.5248 -17.2054 5.5377 -132.4025 114.8673 118.0741 6.195 -103.5002 -95.9144 12.4529 121.9266 -76.937 35.392 157.4433 58.4061 -47.4057 -171.1975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1464.1247034865 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.07D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 30 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00140 0.00178 0.00224 0.00252 0.00301 0.00334 0.00370 0.00401 0.00422 0.00491 0.00508 0.00635 0.00682 0.00757 0.00802 0.00972 0.00993 0.01091 0.01124 0.01185 0.01208 0.01361 0.01423 0.01524 0.01592 0.01682 0.01723 0.01961 0.02071 0.02200 0.02265 0.02419 0.02702 0.02902 0.02931 0.02992 0.03162 0.03374 0.03548 0.03677 0.03820 0.03994 0.04296 0.04334 0.04474 0.04783 0.04894 0.04991 0.05040 0.05217 0.05360 0.05481 0.05535 0.05623 0.05697 0.05780 0.06052 0.06151 0.06305 0.06374 0.06595 0.06630 0.06735 0.06807 0.06850 0.06938 0.07102 0.07262 0.07298 0.07684 0.07871 0.08169 0.08259 0.08445 0.08462 0.08629 0.08911 0.08970 0.09125 0.09420 0.09490 0.09598 0.10066 0.10139 0.10737 0.10965 0.11148 0.11275 0.11670 0.12120 0.12495 0.13470 0.14014 0.14393 0.15649 0.15939 0.15982 0.16517 0.19364 0.29866 0.33011 0.37535 0.39995 0.41413 0.42394 0.43157 0.44313 0.45881 0.46302 0.46700 0.47337 0.47882 0.48284 0.48457 0.48942 0.49545 0.49636 0.49891 0.50222 0.50630 0.51705 0.52945 0.54010 0.54136 0.54206 0.54238 0.54353 0.54658 0.54711 0.54754 0.54832 -1.35119062e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.14246 2.89005 1.87023 2.11824 2.22375 2.09430 1.53941 1.54706 1.86887 2.13074 2.27500 1.79576 1.80295 1.86681 1.99161 2.14470 1.82963 1.85797 1.95594 1.87438 1.85647 2.03950 1.99426 2.10411 1.81786 1.82647 1.73961 2.03528 1.82209 2.02320 2.03370 1.84651 1.73004 2.09645 2.00514 1.79386 1.81226 1.96572 2.56919 1.72732 2.11556 1.86181 2.09261 1.74483 1.87792 2.84794 1.51868 2.02155 2.06598 1.78426 2.17984 1.87014 2.04910 1.92908 1.88943 2.60384 2.90232 3.00554 3.03738 2.99922 3.09514 3.13057 2.89645 3.40929 3.09460 2.94068 2.85888 3.13070 2.91813 3.15725 2.99215 3.10551 3.09317 3.04249 3.12523 2.88293 2.93222 3.23217 2.83675 3.20441 3.26605 3.24743 3.13066 2.99340 3.11329 3.09679 -0.69358 1.51869 2.24570 -1.82522 -2.77282 1.10689 -0.50080 -2.21607 -0.04158 1.69006 -2.41863 -0.47673 1.69776 0.86336 2.71069 2.97434 -1.46152 -1.15198 0.69535 0.93141 -3.02548 -0.87173 3.11302 -0.90746 2.29691 0.13163 -1.89006 2.22785 1.50497 -0.53459 -2.58909 1.57357 0.04474 -2.07577 1.48856 -0.63196 -1.69677 3.04404 0.72563 2.08758 0.54521 -1.77320 0.61323 -0.92915 3.03562 -2.90546 -0.97972 1.11590 3.12735 1.36797 -0.93261 0.13156 -1.62782 2.35478 3.11230 0.82204 -0.24023 -2.53049 -0.21613 -2.35024 1.65569 -0.47842 -2.30188 1.84719 -0.03226 1.88753 -2.07673 -0.15693 2.26704 -2.09635 1.57529 -2.54869 -0.49666 -0.36242 1.79678 -2.43437 -2.75343 -0.59423 1.45780 1.48588 -2.73169 -0.42077 -0.39315 -2.55851 1.63348 -0.53188 0.99426 -0.88958 2.86571 -1.03394 -2.91777 0.83751 2.40462 0.22870 -1.87575 2.23152 -2.30114 1.58548 -0.42236 -0.13214 -2.52871 1.74664 2.03522 0.13916 -1.80012 -1.57961 0.28987 2.21768 -1.36209 0.65881 2.77538 0.95588 -0.83456 -3.03234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001367 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.686458e-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 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 26 26 29 29 30 32 32 32 34 35 35 38 38 41 41 42 43 45 10 12 5 8 22 28 35 7 9 21 23 11 39 46 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 27 28 30 31 35 33 34 37 38 36 37 39 40 42 44 1.7474 0.9629 0.963 0.9632 0.9618 0.9821 0.9636 1.8466 1.8698 1.7874 0.9972 0.9631 1.7608 1.6613 0.9925 1.7796 1.9167 1.7031 0.9753 1.7335 1.8658 0.9899 1.8695 1.6541 0.974 1.713 0.9713 1.0295 1.0022 1.0619 1.5143 1.6419 0.9851 0.9769 1.4208 0.9748 0.975 0.9753 0.973 0.9675 1.931 1.0005 0.9771 1.7687 1.8958 0.9636 0.9857 0.9851 0.9633 0.9815 0.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 43 5 5 5 8 8 22 4 7 7 9 6 2 2 2 11 11 39 3 3 13 15 15 15 24 24 33 18 18 19 21 21 22 7 7 16 15 15 27 11 11 30 19 19 19 33 33 34 32 5 5 5 30 30 36 32 13 13 13 34 34 39 18 18 42 10 1 1 1 4 4 4 4 4 4 5 6 6 6 7 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 41 41 41 46 43 45 45 8 22 28 22 28 28 35 9 21 21 23 11 39 46 39 46 46 13 44 44 24 33 46 33 46 46 19 25 25 22 25 25 16 24 24 27 28 28 30 31 31 33 34 37 34 37 37 38 30 36 37 36 37 37 35 34 39 40 39 40 40 42 44 44 14 127.0898 125.5636 106.6241 107.5361 116.0571 102.1382 120.0917 122.5478 86.5597 160.4599 107.574 100.7872 122.7448 165.5893 107.1615 121.3534 127.4003 120.0055 88.2089 88.6448 107.0787 122.0822 130.3485 102.8827 103.2988 106.9695 114.0922 122.9012 104.8293 106.4499 112.0823 107.3968 106.3657 116.8579 114.2603 120.5637 104.1588 104.6476 99.6717 116.6428 104.395 115.9183 116.5323 105.797 99.124 120.1241 114.8747 102.7801 103.8473 112.6243 147.2269 98.9608 121.216 106.6779 119.9017 99.9695 107.5945 163.1701 87.0159 115.8156 118.3809 102.2219 124.9016 107.1505 117.402 110.5363 108.2546 149.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 14 17 17 6 4 14 17 4 29 14 10 1 12 10 12 14 17 17 6 4 14 17 4 29 14 10 1 11 13 15 18 19 21 22 24 25 28 30 33 39 42 44 11 13 15 18 19 21 22 24 25 28 30 33 39 42 29 38 26 41 32 20 20 23 20 26 35 32 38 41 41 29 38 26 41 32 20 20 23 20 26 35 32 38 41 6 4 7 2 3 1 2 3 2 1 3 1 4 3 4 6 4 7 2 3 1 2 3 2 1 3 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.2801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.1914 174.0146 171.8357 177.342 179.3579 165.961 195.3283 177.3079 168.4804 163.788 179.3863 167.1968 180.9014 171.4426 177.9341 177.2159 174.2937 179.0568 165.1729 167.9911 185.1871 162.5322 183.5878 187.1386 186.0587 179.3594 171.5162 178.3787 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 43 43 45 45 8 22 28 5 5 8 8 28 28 5 5 8 8 22 22 4 4 4 9 21 7 7 9 9 6 6 2 2 39 39 46 46 2 2 2 11 11 11 46 46 46 2 11 39 3 3 3 44 44 44 3 3 13 13 15 15 33 33 46 46 24 24 33 33 46 46 15 15 15 24 24 24 46 46 46 15 24 33 18 18 19 19 18 18 18 25 25 25 19 19 25 25 11 11 11 31 31 31 19 33 37 19 33 34 32 32 32 5 30 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 35 35 41 41 41 41 5 5 5 20 20 20 20 20 20 26 26 26 26 26 26 35 35 35 7 7 20 20 20 20 23 23 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 46 46 46 38 38 38 38 38 38 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 46 46 46 20 20 20 20 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 34 34 34 37 37 37 38 38 38 37 37 18 44 18 44 35 35 35 21 25 21 25 21 25 15 27 15 27 15 27 30 36 37 23 23 22 25 22 25 16 24 30 31 30 31 30 31 13 34 40 13 34 40 13 34 40 14 14 14 34 39 40 34 39 40 18 42 18 42 7 16 7 16 7 16 27 28 27 28 27 28 19 34 37 19 34 37 19 34 37 10 10 10 21 22 21 22 33 34 37 33 34 37 42 44 42 44 5 36 37 5 36 37 38 38 38 35 35 35 13 39 40 32 32 -39.7859 86.9753 128.6552 -104.5836 -158.871 63.4126 -28.6987 -126.9805 -2.3874 96.8187 -138.5882 -27.3197 97.2735 49.455 155.3065 170.4054 -83.7431 -66.0184 39.8331 53.3691 -173.3428 -49.9397 178.3495 -52.0129 131.6007 7.5461 -108.295 127.6505 86.238 -30.6247 -148.3173 90.1825 2.5971 -118.9031 85.3257 -36.1745 -97.2134 174.4166 41.5841 119.6103 31.2404 -101.5922 35.1247 -53.2452 173.9222 -166.4524 -56.1058 63.9741 179.1893 78.3955 -53.4206 7.5278 -93.2661 134.9179 178.3025 47.0838 -13.7638 -144.9825 -12.3949 -134.6805 94.8424 -27.4432 -131.9208 105.7937 -1.8609 108.1369 -118.9707 -8.9729 129.9101 -120.0921 90.2601 -146.0191 -28.4493 -20.7484 102.9724 -139.4578 -157.7501 -34.0293 83.5405 85.0979 -156.5392 -24.1452 -22.5236 -146.5874 93.5977 -30.4661 56.9674 -50.9692 164.204 -59.2554 -167.192 47.9812 137.7675 13.0963 -107.4736 127.8551 -131.8771 90.8049 -24.2287 -7.5951 -144.9131 100.0533 116.6242 7.9851 -103.1401 -90.5268 16.5892 127.0494 -78.0436 37.7346 159.0004 54.7879 -47.7893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0493796632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.7826,.0419,-.5107;2.5174,3.4902,2.0267;-2.655,3.3595,.911;2.4734,-2.5933,-1.2121;2.7487,-1.7655,-1.66;-.4291,-3.3052,1.6976;-1.0572,-2.5041,1.9418;3.021,-3.3236,-1.519;-.7243,-4.0627,2.2261;2.13,2.9167,1.3538;2.855,2.3034,1.0192;-2.2542,2.7218,.3066;-1.3769,3.0929,.0616;.6214,.5457,1.2588;1.2751,-.2388,1.3953;-2.272,-.6492,1.402;-1.4164,-.7636,-1.7975;-2.1813,-.4375,-1.2059;-.68,-.0542,-1.7036;-.3325,-2.866,-1.0049;-.4263,-3.1226,-.042;.6393,-2.8402,-1.1513;-1.584,-.9463,2.0636;-.7906,-.3968,1.8688;-1.0231,-1.6713,-1.4723;2.0625,-1.6334,1.4717;1.3538,-2.267,1.7712;2.3456,-1.9914,.61;3.825,1.0059,.4494;3.6535,.6125,-.4447;3.9775,.2511,1.0296;.486,.9299,-1.3256;.576,.766,-.2866;.3646,1.8999,-1.3716;2.9161,-.0245,-2.0063;3.2864,.2672,-2.8504;2.0186,.3903,-1.9251;.3088,3.6038,-.5672;1.0157,3.5062,.1143;.4362,4.447,-1.0162;-3.0747,.1756,-.1639;-4.05,.1429,-.3251;-6.2808,.1674,-1.3284;-2.8385,1.1276,.0078;-6.3875,-.2971,.1621;1.0615,1.3256,1.6489; 0.000000 9.339104 0.000000 4.775915 5.292987 0.000000 8.694652 6.892105 8.139028 0.000000 8.796015 6.424001 7.878795 0.980640 0.000000 6.688708 7.414030 7.070454 4.171091 4.872664 0.000000 5.901327 6.979760 6.164200 4.735008 5.291826 1.046824 0.000000 9.478683 7.697588 9.098610 0.962960 1.587917 4.717049 5.411151 0.000000 7.065648 8.221609 7.781124 4.919935 5.695671 0.969654 1.618894 5.347870 0.000000 8.622580 0.965324 4.825766 6.087848 5.602559 6.736388 6.315767 6.927289 7.590754 0.000000 9.058793 1.592996 5.611308 5.394607 4.872887 6.534644 6.266444 6.175119 7.402346 1.006850 0.000000 4.505466 5.130058 0.965716 7.273707 7.002296 6.449062 5.605066 8.228393 7.214867 4.511707 5.175557 0.000000 5.389412 4.380103 1.557526 6.984299 6.602192 6.671607 5.913014 7.937942 7.504216 3.741538 4.410130 0.983510 0.000000 6.663001 3.585336 4.332797 4.403242 4.287916 4.015679 3.547638 5.333402 4.897356 2.811814 2.852293 3.729751 3.451758 0.000000 7.315847 3.980879 5.350463 3.711916 3.719835 3.521171 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0.3291664 0.2309681 0.1817883 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= 526 515 517 517 526 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= 9.05D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 516 516 517 518 MxSgAt= 46 MxSgA2= 46. 1 -4.65415846e-01 1.22345644e+00 -8.18336163e-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 -0.000081329 -0.000115842 -0.000062709 -0.000172269 -0.001475093 -0.001874093 0.000305400 -0.003439341 -0.002052364 -0.003238000 0.001173772 0.004339342 0.001576029 -0.001674771 -0.001837829 -0.020618525 0.023258355 0.010448483 0.020538622 -0.020247256 -0.006794857 0.001055084 0.001655130 -0.000996474 0.003298708 0.003988207 -0.004453838 0.009093131 -0.008844905 -0.003901463 -0.007412484 0.008436491 0.004608327 0.006472773 0.005993551 0.000609730 -0.006526257 -0.002555113 0.000394363 0.018454884 -0.014562637 0.002994036 -0.011679100 0.013073698 -0.004418972 0.016039660 -0.005454708 0.014862540 0.009386623 0.009447536 -0.005588841 -0.002005830 -0.000004023 0.003987531 -0.006670439 -0.006256983 -0.002483839 0.007689983 -0.002758598 0.013784670 -0.001730985 0.001170845 -0.011924077 -0.005447464 -0.000969291 -0.002269169 -0.009731077 0.004650539 -0.017608936 -0.010705850 0.000939390 0.002761739 0.001576218 -0.002845586 0.002639138 -0.015548949 -0.012638852 0.004081916 0.013984225 0.008567483 -0.004202088 -0.000143113 -0.001829349 0.000054491 -0.003208518 -0.006841032 -0.011562318 0.002339724 0.007342268 0.010821363 0.000672520 0.000964892 0.001866116 0.003899977 -0.003722253 0.025909651 -0.003863234 0.004035595 -0.022722282 -0.000793533 -0.000189148 -0.001676945 -0.001458928 0.002894951 -0.003356219 -0.000317909 -0.001144989 0.002626217 0.001795149 -0.001263353 0.000101931 -0.000130119 -0.002866801 0.001048538 -0.000608213 0.002662740 -0.000857076 0.000505048 -0.000714693 0.001129769 -0.006381581 0.008386711 0.002047772 0.005300475 -0.000694212 0.001951507 -0.000220925 -0.001234368 0.004089235 -0.001658316 -0.006255061 -0.000993247 0.000626559 0.001402661 -0.004269070 -0.004257846 0.000553441 -0.001251700 0.025909651 0.007553320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55473865304 -1147.55473964524 -0.000000992202 -1147.55473963094 0.000000014307 -1147.55473966696 -0.000000036024 -1147.55473966725 -0.000000000287 -1147.55473966729 -0.000000000043 -1147.55473967 6 1.143860177705e+03 -5.634406837088e+03 1.873984660751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415002864 LenY= 1414720372 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) PT66570.500S Thu Nov 7 12:31:48 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 -0.626400 0.335277 0.309190 -0.714963 0.365631 -0.780375 0.394220 0.336749 0.333453 -0.734453 0.412865 -0.705019 0.406550 -0.708915 0.407820 0.354989 -0.558403 0.438619 0.414206 -0.655131 0.388595 0.353056 -0.622028 0.316585 0.469467 -0.642186 0.362346 0.333705 -0.609361 0.372393 0.274892 -0.828273 0.438243 0.391105 -0.727893 0.316586 0.397311 -0.733114 0.384178 0.331283 -0.917766 0.528203 0.309991 0.458935 0.304802 0.323037 1.00000 -19.28694 -19.26451 -19.26211 -19.26036 -19.25812 -19.25746 -19.25247 -19.24439 -19.24248 -19.24122 -19.24080 -19.23722 -19.23534 -19.23308 -19.21509 -1.19419 -1.16157 -1.15521 -1.14850 -1.14780 -1.14380 -1.14165 -1.13556 -1.13424 -1.12785 -1.12384 -1.12211 -1.11983 -1.11547 -1.10040 -0.69746 -0.69221 -0.68385 -0.67819 -0.67169 -0.66926 -0.66756 -0.66540 -0.66207 -0.66133 -0.65666 -0.65468 -0.64845 -0.64692 -0.63920 -0.62631 -0.57435 -0.56814 -0.56552 -0.54975 -0.54256 -0.53298 -0.53147 -0.52338 -0.51509 -0.51155 -0.50919 -0.50003 -0.49352 -0.48975 -0.47549 -0.46489 -0.46197 -0.45688 -0.45532 -0.45138 -0.44914 -0.44843 -0.44358 -0.44125 -0.43856 -0.43476 -0.43055 -0.42926 -0.41394 -0.12126 -0.09807 -0.09240 -0.07811 -0.07113 -0.06130 -0.05523 -0.04519 -0.03658 -0.02345 -0.02272 -0.01026 -0.00675 -0.00076 0.00130 0.00475 0.01352 0.01370 0.01700 0.01990 0.03115 0.03453 0.03862 0.04549 0.04838 0.05210 0.05656 0.05702 0.06156 0.06711 0.06904 0.07783 0.07862 0.08147 0.08693 0.09149 0.09504 0.09610 0.09977 0.10395 0.10486 0.11056 0.11562 0.12048 0.12148 0.12261 0.12644 0.12952 0.13645 0.13905 0.14127 0.14390 0.14528 0.15081 0.15530 0.15730 0.16098 0.16411 0.16569 0.16718 0.17232 0.17654 0.18038 0.18259 0.18586 0.18998 0.20128 0.20482 0.21001 0.21843 0.22298 0.23166 0.24228 0.24467 0.25571 0.26404 0.26873 0.27831 0.28245 0.29544 0.30344 0.31738 0.32700 0.33269 0.34061 0.35561 0.36383 0.36831 0.38273 0.38530 0.39670 0.40249 0.40514 0.41099 0.41661 0.42012 0.43053 0.44028 0.44337 0.45225 0.45798 0.46663 0.47424 0.47686 0.48717 0.49025 0.49633 0.50133 0.50498 0.51961 0.52731 0.53207 0.53700 0.54091 0.55289 0.56073 0.57560 0.58353 0.58630 0.59442 0.59926 0.62684 0.80001 0.81038 0.81573 0.81995 0.83619 0.83917 0.85395 0.85564 0.86486 0.86742 0.87412 0.87827 0.88587 0.89165 0.89393 0.90759 0.90962 0.91116 0.91483 0.92625 0.92985 0.93253 0.94333 0.94417 0.95021 0.95571 0.95948 0.96481 0.97160 0.97328 0.97786 0.98702 0.98762 0.99840 0.99990 1.00284 1.01042 1.01961 1.02394 1.02806 1.04674 1.05407 1.06107 1.10153 1.10495 1.11712 1.12089 1.13489 1.14051 1.15025 1.16179 1.17210 1.17696 1.18636 1.19114 1.19454 1.21372 1.21490 1.21993 1.23122 1.23868 1.24380 1.25315 1.26241 1.26638 1.27854 1.28222 1.28465 1.29371 1.30761 1.31542 1.32000 1.32530 1.33330 1.35746 1.35890 1.37243 1.38225 1.38752 1.39201 1.39687 1.40160 1.41165 1.41623 1.42370 1.43154 1.44322 1.44831 1.45590 1.46628 1.47721 1.48545 1.48960 1.50185 1.50771 1.51326 1.51444 1.52200 1.54981 1.56186 1.56881 1.57455 1.58731 1.59613 1.60360 1.61249 1.62422 1.64130 1.64376 1.65184 1.65927 1.67038 1.68218 1.70127 1.71264 1.71657 1.74531 1.75252 1.76828 1.79872 1.82496 1.86070 1.90781 1.91339 1.91785 1.92619 1.93101 1.93807 1.96323 1.99466 2.03543 2.05320 2.06215 2.08829 2.09453 2.14130 2.15244 2.15840 2.16649 2.17575 2.18355 2.19977 2.20900 2.21221 2.21715 2.22628 2.23622 2.25450 2.26766 2.27431 2.29874 2.30821 2.31748 2.35756 2.37807 2.39519 2.40485 2.41739 2.42706 2.43634 2.44769 2.49262 2.49917 2.52506 2.52847 2.53435 2.55798 2.56389 2.58866 2.59782 2.61273 2.62055 2.64569 2.65024 2.66751 2.68558 2.69816 2.71234 2.72375 2.73722 2.74402 2.79432 2.80160 2.82516 2.94186 2.95333 2.95947 2.96511 2.96883 2.97376 2.98267 2.99008 2.99623 3.00057 3.01021 3.01434 3.01501 3.02538 3.02864 3.03303 3.03645 3.04481 3.04619 3.05133 3.05716 3.06780 3.07257 3.08184 3.09607 3.10030 3.11858 3.14993 3.17027 3.17363 3.17776 3.19231 3.19294 3.19508 3.19767 3.20271 3.21149 3.21726 3.22232 3.22758 3.24204 3.25203 3.25893 3.27880 3.49142 3.57211 3.57408 3.57476 3.58566 3.58794 3.59285 3.60216 3.61436 3.62454 3.63182 3.64399 3.65552 3.66680 3.68231 3.74015 3.75513 3.76179 3.77806 3.78379 3.78912 3.79171 3.79490 3.80804 3.81282 3.81980 3.83932 3.85705 3.86328 3.87034 3.89050 4.81377 4.85377 4.87116 4.88122 4.88555 4.89318 4.90520 4.91253 4.91778 4.92625 4.93846 4.95231 5.00374 5.05514 5.05897 5.24585 5.25718 5.26412 5.28465 5.29520 5.30091 5.31915 5.34129 5.34205 5.35219 5.37284 5.38298 5.40215 5.42802 5.50108 5.52069 5.52973 5.53576 5.54029 5.54476 5.56292 5.56606 5.57443 5.57667 5.60418 5.61253 5.61929 5.62403 5.64233 5.73672 49.74010 49.75608 49.77122 49.77616 49.78006 49.78716 49.79132 49.80372 49.82306 49.82694 49.83016 49.83683 49.84003 49.85672 49.87784 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 -0.624483 0.331160 0.308235 -0.710022 0.366331 -0.777613 0.417055 0.332970 0.327668 -0.740398 0.410980 -0.708433 0.407761 -0.690680 0.375570 0.347807 -0.576074 0.461289 0.392002 -0.643641 0.381597 0.351895 -0.613005 0.312090 0.486727 -0.663772 0.355076 0.334561 -0.602068 0.352730 0.302943 -0.763563 0.397204 0.374973 -0.711893 0.323370 0.379926 -0.730531 0.387383 0.326228 -0.923718 0.532671 0.306964 0.457692 0.303921 0.333117 1.00000 -8.23803013e-01 1.08062784e+00 -1.04136943e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0939 2.7467 -2.6469 4.3514 -27.1533 -49.7178 -81.6610 -1.6402 -6.3011 -0.7056 25.6907 3.1262 -28.8169 -1.6402 -6.3011 -0.7056 -342.2207 80.9375 -28.2655 39.9871 -35.7408 -75.1084 38.8590 10.7030 36.0168 23.2506 -1197.0475 -1505.6334 -1033.0372 83.3299 76.6519 -62.7132 -80.1366 -47.7746 -24.5088 -828.8402 -569.7543 -399.0998 114.6561 -76.8219 26.0544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5547397 6.769E-9 1.128E-5 19.0385736,2.4422897,-21.4808634,-1.7682276,-4.5027421,-0.0226337 C01 [X(H31O15)] -0.7776596 1.1249619 -1.0298372 -0.000004361 -0.000001529 -0.000002304 0.000009053 0.000000029 -0.000001160 0.000006621 0.000005457 0.000002514 0.000004210 0.000005225 0.000023487 -0.000002852 0.000002767 -0.000001005 0.000012556 0.000011147 0.000012539 -0.000004734 -0.000019838 -0.000020775 0.000003309 -0.000000217 -0.000003433 -0.000003539 0.000004263 0.000004759 -0.000011345 0.000019855 0.000011558 -0.000000710 -0.000005458 -0.000005128 -0.000005514 -0.000013133 -0.000006302 -0.000006836 0.000006095 -0.000001002 -0.000034665 0.000006141 -0.000011568 0.000016639 -0.000010734 -0.000007053 0.000010332 -0.000017588 0.000008886 0.000001542 0.000027109 -0.000011463 0.000017131 -0.000012149 -0.000000229 -0.000012759 -0.000010723 -0.000003100 0.000013929 -0.000027603 0.000004805 -0.000009457 0.000014887 -0.000003196 -0.000016626 0.000004554 -0.000004036 -0.000013525 0.000031568 -0.000001253 0.000005019 -0.000014238 0.000009614 -0.000007743 0.000004429 0.000007608 -0.000015688 0.000004986 0.000010804 0.000004610 0.000002675 0.000003272 0.000006070 0.000000181 -0.000022934 0.000001570 -0.000002297 0.000012903 -0.000006760 0.000012653 -0.000000038 0.000009740 -0.000002326 -0.000006737 0.000009679 0.000000076 0.000007280 0.000019691 -0.000005781 0.000001017 -0.000009121 -0.000005486 -0.000026021 0.000001803 -0.000008582 -0.000003519 0.000003528 -0.000004211 0.000003605 -0.000004384 0.000010007 0.000012380 0.000012248 -0.000002010 0.000029880 -0.000005108 0.000000783 -0.000006055 -0.000005998 -0.000002757 -0.000005876 -0.000032786 0.000013682 0.000012020 0.000012947 -0.000004166 0.000000977 -0.000001952 -0.000001358 0.000000781 0.000011524 -0.000008158 -0.000011068 -0.000000519 -0.000000391 -0.000001136 0.000023233 -0.000007838 -0.000014298 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:-5.8269,-.0042,-.6086;2.5876,3.3723,2.0166;-2.6823,3.3371,.9093;2.4542,-2.5686,-1.3069;2.7378,-1.7338,-1.7395;-.2583,-3.0529,1.7754;-.8788,-2.3068,2.0051;3.0318,-3.2712,-1.625;-.5175,-3.8184,2.299;2.1994,2.8086,1.3388;2.9025,2.1697,1.0513;-2.2532,2.7022,.3281;-1.3885,3.0793,.0806;.5929,.5201,1.238;1.2333,-.2294,1.327;-2.3809,-.6263,1.4916;-1.4624,-.781,-1.7466;-2.2058,-.4466,-1.1179;-.7551,-.0711,-1.7526;-.3123,-2.8288,-.9473;-.3484,-3.0269,.0171;.632,-2.8467,-1.1968;-1.6746,-.853,2.1186;-.9801,-.1879,1.9586;-1.0119,-1.675,-1.3922;2.1768,-1.6589,1.3556;1.5404,-2.2668,1.7751;2.3733,-2.0706,.4936;3.8022,.8011,.5846;3.7082,.5269,-.3443;3.6731,-.0008,1.1102;.4829,.9413,-1.3807;.5319,.7766,-.395;.3575,1.909,-1.4322;2.9588,.0129,-2.0481;3.3611,.3288,-2.8647;2.0678,.428,-1.9749;.3156,3.5625,-.5058;1.0422,3.4525,.1501;.431,4.4268,-.9153;-3.1498,.1816,-.1142;-4.1113,.1286,-.304;-6.2743,.0811,-1.4569;-2.9161,1.1275,.0353;-6.4839,-.3241,.0186;1.0304,1.3122,1.5985; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization 14H2OH3O CONF38 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:-5.8269,-.0042,-.6086;2.5876,3.3723,2.0166;-2.6823,3.3371,.9093;2.4542,-2.5686,-1.3069;2.7378,-1.7338,-1.7395;-.2583,-3.0529,1.7754;-.8788,-2.3068,2.0051;3.0318,-3.2712,-1.625;-.5175,-3.8184,2.299;2.1994,2.8086,1.3388;2.9025,2.1697,1.0513;-2.2532,2.7022,.3281;-1.3885,3.0793,.0806;.5929,.5201,1.238;1.2333,-.2294,1.327;-2.3809,-.6263,1.4916;-1.4624,-.781,-1.7466;-2.2058,-.4466,-1.1179;-.7551,-.0711,-1.7526;-.3123,-2.8288,-.9473;-.3484,-3.0269,.0171;.632,-2.8467,-1.1968;-1.6746,-.853,2.1186;-.9801,-.1879,1.9586;-1.0119,-1.675,-1.3922;2.1768,-1.6589,1.3556;1.5404,-2.2668,1.7751;2.3733,-2.0706,.4936;3.8022,.8011,.5846;3.7082,.5269,-.3443;3.6731,-.0008,1.1102;.4829,.9413,-1.3807;.5319,.7766,-.395;.3575,1.909,-1.4322;2.9588,.0129,-2.0481;3.3611,.3288,-2.8647;2.0678,.428,-1.9749;.3156,3.5625,-.5058;1.0422,3.4525,.1501;.431,4.4268,-.9153;-3.1498,.1816,-.1142;-4.1113,.1286,-.304;-6.2743,.0811,-1.4569;-2.9161,1.1275,.0353;-6.4839,-.3241,.0186;1.0304,1.3122,1.5985; Optimization 14H2OH3O CONF38 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/CONF38/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 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 26 26 29 29 30 32 32 32 34 35 35 38 38 41 41 42 43 45 10 12 5 8 22 28 35 7 9 21 23 11 39 46 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 27 28 30 31 35 33 34 37 38 36 37 39 40 42 44 1.7474 0.9629 0.963 0.9632 0.9618 0.9821 0.9636 1.8466 1.8698 1.7874 0.9972 0.9631 1.7608 1.6613 0.9925 1.7796 1.9167 1.7031 0.9753 1.7335 1.8658 0.9899 1.8695 1.6541 0.974 1.713 0.9713 1.0295 1.0022 1.0619 1.5143 1.6419 0.9851 0.9769 1.4208 0.9748 0.975 0.9753 0.973 0.9675 1.931 1.0005 0.9771 1.7687 1.8958 0.9636 0.9857 0.9851 0.9633 0.9815 0.9858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 42 43 5 5 5 8 8 22 4 7 7 9 6 2 2 2 11 11 39 3 3 13 15 15 15 24 24 33 18 18 19 21 21 22 7 7 16 15 15 27 11 11 30 19 19 19 33 33 34 32 5 5 5 30 30 36 32 13 13 13 34 34 39 18 18 42 10 1 1 1 4 4 4 4 4 4 5 6 6 6 7 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 41 41 41 46 43 45 45 8 22 28 22 28 28 35 9 21 21 23 11 39 46 39 46 46 13 44 44 24 33 46 33 46 46 19 25 25 22 25 25 16 24 24 27 28 28 30 31 31 33 34 37 34 37 37 38 30 36 37 36 37 37 35 34 39 40 39 40 40 42 44 44 14 127.0898 125.5636 106.6241 107.5361 116.0571 102.1382 120.0917 122.5478 86.5597 160.4599 107.574 100.7872 122.7448 165.5893 107.1615 121.3534 127.4003 120.0055 88.2089 88.6448 107.0787 122.0822 130.3485 102.8827 103.2988 106.9695 114.0922 122.9012 104.8293 106.4499 112.0823 107.3968 106.3657 116.8579 114.2603 120.5637 104.1588 104.6476 99.6717 116.6428 104.395 115.9183 116.5323 105.797 99.124 120.1241 114.8747 102.7801 103.8473 112.6243 147.2269 98.9608 121.216 106.6779 119.9017 99.9695 107.5945 163.1701 87.0159 115.8156 118.3809 102.2219 124.9016 107.1505 117.402 110.5363 108.2546 149.1689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 12 14 17 17 6 4 14 17 4 29 14 10 1 12 10 12 14 17 17 6 4 14 17 4 29 14 10 1 12 11 13 15 18 19 21 22 24 25 28 30 33 39 42 44 11 13 15 18 19 21 22 24 25 28 30 33 39 42 44 29 38 26 41 32 20 20 23 20 26 35 32 38 41 41 29 38 26 41 32 20 20 23 20 26 35 32 38 41 41 6 4 7 2 3 1 2 3 2 1 3 1 4 3 4 6 4 7 2 3 1 2 3 2 1 3 1 4 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.2801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1914 174.0146 171.8357 177.342 179.3579 165.961 195.3283 177.3079 168.4804 163.788 179.3863 167.1968 180.9014 171.4426 177.9341 177.2159 174.2937 179.0568 165.1729 167.9911 185.1871 162.5322 183.5878 187.1386 186.0587 179.3594 171.5162 178.3787 177.4433 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 43 43 45 45 8 22 28 5 5 8 8 28 28 5 5 8 8 22 22 4 4 4 9 21 7 7 9 9 6 6 2 2 39 39 46 46 2 2 2 11 11 11 46 46 46 2 11 39 3 3 3 44 44 44 3 3 13 13 15 15 33 33 46 46 24 24 33 33 46 46 15 15 15 24 24 24 46 46 46 15 24 33 18 18 19 19 18 18 18 25 25 25 19 19 25 25 11 11 11 31 31 31 19 33 37 19 33 34 32 32 32 5 30 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 35 35 35 41 41 41 41 5 5 5 20 20 20 20 20 20 26 26 26 26 26 26 35 35 35 7 7 20 20 20 20 23 23 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 46 46 46 38 38 38 38 38 38 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 46 46 46 20 20 20 20 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 34 34 34 37 37 37 38 38 38 37 37 37 18 44 18 44 35 35 35 21 25 21 25 21 25 15 27 15 27 15 27 30 36 37 23 23 22 25 22 25 16 24 30 31 30 31 30 31 13 34 40 13 34 40 13 34 40 14 14 14 34 39 40 34 39 40 18 42 18 42 7 16 7 16 7 16 27 28 27 28 27 28 19 34 37 19 34 37 19 34 37 10 10 10 21 22 21 22 33 34 37 33 34 37 42 44 42 44 5 36 37 5 36 37 38 38 38 35 35 35 13 39 40 32 32 32 -39.7859 86.9753 128.6552 -104.5836 -158.871 63.4126 -28.6987 -126.9805 -2.3874 96.8187 -138.5882 -27.3197 97.2735 49.455 155.3065 170.4054 -83.7431 -66.0184 39.8331 53.3691 -173.3428 -49.9397 178.3495 -52.0129 131.6007 7.5461 -108.295 127.6505 86.238 -30.6247 -148.3173 90.1825 2.5971 -118.9031 85.3257 -36.1745 -97.2134 174.4166 41.5841 119.6103 31.2404 -101.5922 35.1247 -53.2452 173.9222 -166.4524 -56.1058 63.9741 179.1893 78.3955 -53.4206 7.5278 -93.2661 134.9179 178.3025 47.0838 -13.7638 -144.9825 -12.3949 -134.6805 94.8424 -27.4432 -131.9208 105.7937 -1.8609 108.1369 -118.9707 -8.9729 129.9101 -120.0921 90.2601 -146.0191 -28.4493 -20.7484 102.9724 -139.4578 -157.7501 -34.0293 83.5405 85.0979 -156.5392 -24.1452 -22.5236 -146.5874 93.5977 -30.4661 56.9674 -50.9692 164.204 -59.2554 -167.192 47.9812 137.7675 13.0963 -107.4736 127.8551 -131.8771 90.8049 -24.2287 -7.5951 -144.9131 100.0533 116.6242 7.9851 -103.1401 -90.5268 16.5892 127.0494 -78.0436 37.7346 159.0004 54.7879 -47.7893 -173.7152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00039 0.00040 0.00056 0.00059 0.00062 0.00103 0.00107 0.00120 0.00149 0.00199 0.00219 0.00252 0.00264 0.00292 0.00350 0.00371 0.00397 0.00425 0.00426 0.00478 0.00516 0.00540 0.00561 0.00606 0.00615 0.00651 0.00671 0.00682 0.00753 0.00756 0.00775 0.00821 0.00830 0.00883 0.00918 0.00985 0.01002 0.01036 0.01065 0.01098 0.01135 0.01185 0.01213 0.01246 0.01275 0.01335 0.01371 0.01396 0.01427 0.01464 0.01482 0.01518 0.01532 0.01572 0.01609 0.01668 0.01715 0.01742 0.01765 0.01782 0.01812 0.01870 0.01901 0.01965 0.02046 0.02084 0.02114 0.02200 0.02348 0.02380 0.02462 0.02562 0.02696 0.02735 0.02818 0.02997 0.03144 0.03163 0.03445 0.03687 0.03771 0.04070 0.04484 0.04760 0.05167 0.05178 0.05531 0.05676 0.05751 0.05999 0.06378 0.06644 0.06783 0.06904 0.07519 0.08724 0.09096 0.10304 0.13703 0.22609 0.28462 0.33602 0.34673 0.35105 0.38937 0.39458 0.41520 0.42767 0.43114 0.43788 0.44700 0.44881 0.45907 0.46661 0.47189 0.47470 0.47673 0.47922 0.48619 0.48774 0.49473 0.49737 0.51557 0.53474 0.53516 0.53543 0.53570 0.53621 0.53705 0.54087 0.54129 Angle between quadratic step and forces= 65.68 degrees. 1 2 3 0.00114898 0.00000173 0.00000000 0.00000137 0.00000059 0.00000059 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 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 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 3.30219 1.81959 1.81979 1.82026 1.81749 1.85586 1.82086 3.48957 3.53346 3.37777 1.88446 1.81990 3.32738 3.13936 1.87556 3.36287 3.62197 3.21832 1.84313 3.27578 3.52578 1.87058 3.53278 3.12589 1.84055 3.23718 1.83553 1.94539 1.89381 2.00677 2.86158 3.10274 1.86166 1.84607 2.68496 1.84213 1.84249 1.84302 1.83871 1.82823 3.64911 1.89076 1.84654 3.34240 3.58256 1.82090 1.86261 1.86149 1.82045 1.85479 1.86288 2.21814 2.19150 1.86094 1.87686 2.02558 1.78265 2.09599 2.13886 1.51075 2.80055 1.87752 1.75907 2.14230 2.89008 1.87032 2.11802 2.22356 2.09449 1.53954 1.54714 1.86888 2.13074 2.27501 1.79564 1.80290 1.86697 1.99128 2.14503 1.82962 1.85790 1.95620 1.87443 1.85643 2.03955 1.99422 2.10423 1.81791 1.82645 1.73960 2.03580 1.82204 2.02316 2.03387 1.84651 1.73004 2.09656 2.00494 1.79385 1.81248 1.96567 2.56959 1.72719 2.11562 1.86188 2.09268 1.74480 1.87788 2.84785 1.51871 2.02136 2.06614 1.78411 2.17994 1.87013 2.04905 1.92922 1.88940 2.60349 2.90214 3.00531 3.03713 2.99910 3.09520 3.13039 2.89657 3.40912 3.09461 2.94054 2.85864 3.13088 2.91814 3.15733 2.99224 3.10554 3.09300 3.04200 3.12513 2.88281 2.93200 3.23212 2.83672 3.20421 3.26619 3.24734 3.13041 2.99352 3.11330 3.09697 -0.69440 1.51801 2.24546 -1.82533 -2.77282 1.10676 -0.50089 -2.21623 -0.04167 1.68980 -2.41882 -0.47682 1.69774 0.86315 2.71061 2.97413 -1.46159 -1.15224 0.69522 0.93147 -3.02540 -0.87161 3.11279 -0.90780 2.29686 0.13170 -1.89010 2.22792 1.50514 -0.53450 -2.58862 1.57398 0.04533 -2.07525 1.48922 -0.63136 -1.69669 3.04414 0.72578 2.08759 0.54525 -1.77312 0.61304 -0.92930 3.03552 -2.90514 -0.97923 1.11656 3.12744 1.36826 -0.93236 0.13139 -1.62780 2.35476 3.11197 0.82177 -0.24022 -2.53042 -0.21633 -2.35062 1.65531 -0.47897 -2.30245 1.84645 -0.03248 1.88734 -2.07643 -0.15661 2.26736 -2.09600 1.57534 -2.54851 -0.49653 -0.36213 1.79721 -2.43400 -2.75326 -0.59392 1.45806 1.48524 -2.73213 -0.42141 -0.39311 -2.55843 1.63359 -0.53173 0.99427 -0.88958 2.86590 -1.03420 -2.91805 0.83743 2.40450 0.22857 -1.87577 2.23149 -2.30169 1.58484 -0.42287 -0.13256 -2.52921 1.74626 2.03548 0.13937 -1.80014 -1.57999 0.28954 2.21743 -1.36212 0.65859 2.77508 0.95623 -0.83408 -3.03190 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 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4.592048 4.794967 0.985792 1.594150 3.820864 0.000000 0.962989 9.997417 5.352562 9.310491 9.493090 7.020819 6.268593 10.096354 7.280779 9.325120 9.766824 5.210881 6.127892 7.230601 7.827990 4.369897 5.342356 4.428247 6.001758 6.730197 6.704476 7.647064 5.274475 5.837359 5.810169 8.864435 8.440944 9.040261 10.362921 10.234034 10.220662 7.217770 7.113660 7.341405 9.672119 10.279285 8.813188 7.849431 8.421538 8.441478 3.374908 2.436868 1.544362 3.851844 0.000000 7.322947 2.616128 4.284797 5.052615 4.830683 4.554700 4.111854 5.950097 5.404567 1.916662 2.130668 3.785246 3.358224 0.973978 1.578368 3.925015 4.667461 4.576511 4.041213 5.042978 4.819698 5.026811 3.503557 2.534097 4.694527 3.193828 3.619451 3.803589 2.995352 3.400272 2.991042 3.051741 2.123567 3.161413 4.324904 5.130290 3.824538 3.162787 2.584391 4.047181 4.656736 5.608646 8.013078 4.248839 7.851001 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:-5.8302,-.2266,-.5794;2.4669,3.495,1.9511;-2.8036,3.2497,.8736;2.5363,-2.4939,-1.287;2.7867,-1.6555,-1.733;-.141,-3.0335,1.8167;-.7875,-2.3076,2.0393;3.1379,-3.1793,-1.5983;-.3691,-3.8005,2.3526;2.0964,2.9077,1.2835;2.8211,2.2911,1.0013;-2.3543,2.6228,.2991;-1.5053,3.0279,.0415;.575,.5604,1.2241;1.2431,-.1637,1.3201;-2.3532,-.6911,1.5104;-1.4458,-.8584,-1.7304;-2.1978,-.5426,-1.1023;-.7652,-.1231,-1.7504;-.2169,-2.8507,-.9085;-.2408,-3.0361,.0588;.7262,-2.8374,-1.1629;-1.6358,-.8826,2.1366;-.9672,-.1947,1.9633;-.9609,-1.73,-1.3658;2.2388,-1.5569,1.3638;1.6274,-2.1818,1.7954;2.446,-1.9734,.5066;3.7684,.95,.549;3.6799,.6592,-.3753;3.6716,.1515,1.0867;.4364,.9395,-1.3997;.4964,.7909,-.4121;.2751,1.9011,-1.4642;2.9415,.0935,-2.0675;3.3278,.4122,-2.8908;2.0362,.4765,-1.9953;.1768,3.565,-.5612;.9103,3.4913,.0922;.2582,4.427,-.9835;-3.1594,.0647,-.1025;-4.1192,-.0263,-.2861;-6.2847,-.1701,-1.4263;-2.96,1.0207,.0323;-6.4719,-.5614,.0559;.9847,1.3731,1.5709; 0.3291664 0.2309681 0.1817883 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= 9.05D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 516 516 517 518 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55473966727 -1147.55473967 1 1.143860164926e+03 -5.634406791721e+03 1.873984628162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415002864 LenY= 1414720372 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. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.93% of shell-pairs survive, threshold= 0.20 IRatSp=71. 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= 6.30D+01 1.05D+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= 2.50D+00 1.72D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.02D-02 1.33D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.94D-05 6.56D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.30D-08 4.47D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.32D-11 6.56D-07. 6 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 4.91D-14 2.25D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 4.59D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 776 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.365 -1.504 134.536 -2.514 -0.623 119.244 154.298 -1.502 156.595 -3.195 -1.592 148.926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36773.900S Thu Nov 7 13:48:46 2024 -19.28694 -19.26451 -19.26211 -19.26036 -19.25812 -19.25746 -19.25247 -19.24439 -19.24248 -19.24122 -19.24080 -19.23722 -19.23534 -19.23308 -19.21509 -1.19419 -1.16157 -1.15521 -1.14850 -1.14780 -1.14380 -1.14165 -1.13556 -1.13424 -1.12785 -1.12384 -1.12211 -1.11983 -1.11547 -1.10040 -0.69746 -0.69221 -0.68385 -0.67819 -0.67169 -0.66926 -0.66756 -0.66540 -0.66207 -0.66133 -0.65666 -0.65468 -0.64845 -0.64692 -0.63920 -0.62631 -0.57434 -0.56814 -0.56552 -0.54975 -0.54256 -0.53298 -0.53147 -0.52338 -0.51509 -0.51155 -0.50919 -0.50003 -0.49352 -0.48975 -0.47549 -0.46489 -0.46197 -0.45688 -0.45532 -0.45138 -0.44914 -0.44843 -0.44358 -0.44125 -0.43856 -0.43476 -0.43055 -0.42926 -0.41394 -0.12126 -0.09807 -0.09240 -0.07811 -0.07113 -0.06130 -0.05523 -0.04519 -0.03658 -0.02345 -0.02272 -0.01026 -0.00675 -0.00076 0.00130 0.00475 0.01352 0.01370 0.01700 0.01990 0.03115 0.03453 0.03862 0.04549 0.04838 0.05210 0.05656 0.05702 0.06156 0.06711 0.06904 0.07783 0.07862 0.08147 0.08693 0.09149 0.09504 0.09610 0.09977 0.10395 0.10486 0.11056 0.11562 0.12048 0.12148 0.12261 0.12644 0.12952 0.13645 0.13905 0.14127 0.14390 0.14528 0.15081 0.15530 0.15730 0.16098 0.16411 0.16569 0.16718 0.17232 0.17654 0.18038 0.18259 0.18586 0.18998 0.20128 0.20482 0.21001 0.21843 0.22298 0.23166 0.24228 0.24467 0.25571 0.26404 0.26873 0.27831 0.28245 0.29544 0.30344 0.31738 0.32700 0.33269 0.34061 0.35561 0.36383 0.36831 0.38273 0.38530 0.39670 0.40249 0.40514 0.41099 0.41661 0.42012 0.43053 0.44028 0.44337 0.45225 0.45798 0.46663 0.47424 0.47686 0.48717 0.49025 0.49633 0.50133 0.50498 0.51961 0.52731 0.53207 0.53700 0.54091 0.55289 0.56073 0.57560 0.58353 0.58630 0.59442 0.59926 0.62684 0.80001 0.81038 0.81573 0.81995 0.83619 0.83917 0.85395 0.85564 0.86486 0.86742 0.87412 0.87827 0.88587 0.89165 0.89393 0.90759 0.90962 0.91116 0.91483 0.92625 0.92985 0.93253 0.94333 0.94417 0.95021 0.95571 0.95948 0.96481 0.97160 0.97328 0.97786 0.98702 0.98762 0.99840 0.99990 1.00284 1.01042 1.01961 1.02394 1.02806 1.04674 1.05407 1.06107 1.10153 1.10495 1.11712 1.12089 1.13489 1.14051 1.15025 1.16179 1.17210 1.17696 1.18636 1.19114 1.19454 1.21372 1.21490 1.21993 1.23122 1.23868 1.24380 1.25315 1.26241 1.26638 1.27854 1.28222 1.28465 1.29371 1.30761 1.31542 1.32000 1.32530 1.33330 1.35746 1.35890 1.37243 1.38225 1.38752 1.39201 1.39687 1.40160 1.41165 1.41623 1.42370 1.43154 1.44322 1.44831 1.45590 1.46628 1.47721 1.48545 1.48960 1.50185 1.50771 1.51326 1.51444 1.52200 1.54981 1.56186 1.56881 1.57455 1.58731 1.59613 1.60360 1.61249 1.62422 1.64130 1.64376 1.65184 1.65927 1.67038 1.68218 1.70127 1.71264 1.71657 1.74531 1.75252 1.76828 1.79872 1.82496 1.86070 1.90781 1.91339 1.91785 1.92619 1.93101 1.93807 1.96323 1.99466 2.03543 2.05320 2.06215 2.08829 2.09453 2.14130 2.15244 2.15840 2.16649 2.17575 2.18355 2.19977 2.20900 2.21221 2.21715 2.22628 2.23622 2.25450 2.26766 2.27431 2.29874 2.30821 2.31748 2.35756 2.37807 2.39519 2.40485 2.41739 2.42706 2.43634 2.44769 2.49262 2.49917 2.52506 2.52847 2.53435 2.55798 2.56389 2.58866 2.59782 2.61273 2.62055 2.64569 2.65024 2.66751 2.68558 2.69816 2.71234 2.72375 2.73722 2.74402 2.79432 2.80160 2.82516 2.94186 2.95333 2.95947 2.96511 2.96883 2.97376 2.98267 2.99008 2.99623 3.00057 3.01021 3.01434 3.01501 3.02538 3.02864 3.03303 3.03645 3.04481 3.04620 3.05133 3.05716 3.06780 3.07257 3.08184 3.09607 3.10030 3.11858 3.14993 3.17027 3.17363 3.17776 3.19231 3.19294 3.19508 3.19767 3.20271 3.21149 3.21726 3.22232 3.22758 3.24204 3.25203 3.25893 3.27880 3.49142 3.57211 3.57408 3.57476 3.58566 3.58794 3.59285 3.60216 3.61436 3.62454 3.63182 3.64399 3.65552 3.66680 3.68231 3.74015 3.75513 3.76179 3.77806 3.78379 3.78912 3.79171 3.79490 3.80804 3.81282 3.81980 3.83932 3.85705 3.86328 3.87034 3.89050 4.81377 4.85377 4.87116 4.88122 4.88555 4.89318 4.90520 4.91253 4.91778 4.92625 4.93846 4.95231 5.00374 5.05514 5.05897 5.24585 5.25718 5.26412 5.28465 5.29520 5.30091 5.31915 5.34128 5.34205 5.35219 5.37284 5.38298 5.40215 5.42802 5.50108 5.52069 5.52973 5.53576 5.54029 5.54476 5.56292 5.56606 5.57443 5.57667 5.60418 5.61253 5.61929 5.62403 5.64233 5.73672 49.74010 49.75608 49.77122 49.77616 49.78006 49.78716 49.79132 49.80372 49.82306 49.82694 49.83016 49.83683 49.84003 49.85672 49.87784 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 -0.624483 0.331160 0.308235 -0.710022 0.366331 -0.777613 0.417055 0.332970 0.327668 -0.740398 0.410980 -0.708433 0.407761 -0.690680 0.375570 0.347807 -0.576074 0.461289 0.392002 -0.643640 0.381597 0.351895 -0.613005 0.312090 0.486727 -0.663772 0.355076 0.334561 -0.602069 0.352730 0.302943 -0.763563 0.397204 0.374973 -0.711893 0.323370 0.379926 -0.730531 0.387383 0.326228 -0.923718 0.532671 0.306964 0.457691 0.303921 0.333117 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 -0.013599 -0.010721 -0.032890 0.001742 0.007563 0.018007 0.763945 0.089852 0.046893 0.025865 0.053605 0.008613 -0.008597 -0.016920 0.066644 1.00000 -8.23803911e-01 1.08062741e+00 -1.04136913e+00 1.37364944e+02 -1.50360140e+00 1.34536393e+02 -2.51358501e+00 -6.22618856e-01 1.19243670e+02 -0.0007 0.0004 0.0009 0.8707 3.1828 3.8103 25.6503 31.8198 40.2073 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 25.6489 31.8158 40.2067 51.6041 55.8004 64.7157 67.2222 71.6735 74.4618 77.6136 84.0106 84.8262 88.8198 92.0667 97.8754 98.9314 109.4761 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Gaussian 16 7-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/CONF38/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 CONF38 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 1469.0569807304 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) -0.0497217653 0.000000 9.439047 0.000000 4.832854 5.385109 0.000000 8.697120 6.808651 8.134669 0.000000 8.810452 6.340587 7.880866 0.982076 0.000000 6.781363 7.031392 6.888980 4.134285 4.803194 0.000000 6.051169 6.653510 6.025576 4.706045 5.237402 0.997215 0.000000 9.496445 7.589097 9.096349 0.963557 1.569446 4.736503 5.422209 0.000000 7.154851 7.837627 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3.400124 3.322785 6.542575 5.953101 7.021112 6.494631 7.438361 7.939700 2.742261 3.325163 2.834469 1.865761 3.517616 4.310407 5.367168 4.854552 4.775382 3.987934 6.437227 6.643368 6.454106 5.508599 4.670908 5.475323 5.847391 6.378381 6.079833 4.579348 4.555289 5.155722 2.768413 2.796441 1.895809 4.686648 5.029536 3.879838 0.000000 7.727107 2.424547 3.802867 6.353723 5.774336 6.830249 6.348311 7.233051 7.740573 1.779554 2.432775 3.384422 2.460103 3.159739 3.870091 5.491228 5.271912 5.230648 4.389323 6.518728 6.628275 6.454647 5.458280 4.540103 5.734921 5.372787 5.966523 5.691576 3.851747 3.988851 4.446181 2.993719 2.778102 2.314112 4.509562 4.921781 3.835968 0.985056 0.000000 7.673858 3.789330 3.769526 7.292597 6.629728 7.978730 7.455609 8.156386 8.900280 3.290463 3.882082 3.424192 2.473414 4.463724 5.229869 6.263658 5.603310 5.544642 4.726381 7.293656 7.552112 7.281736 6.443133 5.616554 6.288182 6.726123 7.298892 6.926287 5.173028 5.125955 5.849589 3.516827 3.688447 2.571388 5.211093 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6.306095 5.548030 9.075207 8.776565 9.122222 10.306370 10.054216 10.273661 6.812193 6.923547 6.879128 9.252271 9.740839 8.365416 7.513402 8.214625 8.008689 3.402307 2.451557 0.000000 3.188686 6.265446 2.387662 6.656054 6.580559 5.250519 4.452616 7.581751 5.944789 5.540246 5.997913 1.733466 2.479005 3.758833 4.552778 2.341628 2.988485 2.076576 3.050149 4.837135 4.883928 5.468259 3.131174 3.029488 3.676646 5.953615 5.865934 6.198044 6.748597 6.662312 6.771013 3.686892 3.492413 3.671603 6.332254 6.960678 5.419383 4.082357 4.592048 4.794967 0.985792 1.594150 3.820864 0.000000 0.962989 9.997417 5.352562 9.310491 9.493090 7.020819 6.268593 10.096354 7.280779 9.325120 9.766824 5.210881 6.127892 7.230601 7.827990 4.369897 5.342356 4.428247 6.001758 6.730197 6.704476 7.647064 5.274475 5.837359 5.810169 8.864435 8.440944 9.040261 10.362921 10.234034 10.220662 7.217770 7.113660 7.341405 9.672119 10.279285 8.813188 7.849431 8.421538 8.441478 3.374908 2.436868 1.544362 3.851844 0.000000 7.322947 2.616128 4.284797 5.052615 4.830683 4.554700 4.111854 5.950097 5.404567 1.916662 2.130668 3.785246 3.358224 0.973978 1.578368 3.925015 4.667461 4.576511 4.041213 5.042978 4.819698 5.026811 3.503557 2.534097 4.694527 3.193828 3.619451 3.803589 2.995352 3.400272 2.991042 3.051741 2.123567 3.161413 4.324904 5.130290 3.824538 3.162787 2.584391 4.047181 4.656736 5.608646 8.013078 4.248839 7.851001 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:-5.8302,-.2266,-.5794;2.4669,3.495,1.9511;-2.8036,3.2497,.8736;2.5363,-2.4939,-1.287;2.7867,-1.6555,-1.733;-.141,-3.0335,1.8167;-.7875,-2.3076,2.0393;3.1379,-3.1793,-1.5983;-.3691,-3.8005,2.3526;2.0964,2.9077,1.2835;2.8211,2.2911,1.0013;-2.3543,2.6228,.2991;-1.5053,3.0279,.0415;.575,.5604,1.2241;1.2431,-.1637,1.3201;-2.3532,-.6911,1.5104;-1.4458,-.8584,-1.7304;-2.1978,-.5426,-1.1023;-.7652,-.1231,-1.7504;-.2169,-2.8507,-.9085;-.2408,-3.0361,.0588;.7262,-2.8374,-1.1629;-1.6358,-.8826,2.1366;-.9672,-.1947,1.9633;-.9609,-1.73,-1.3658;2.2388,-1.5569,1.3638;1.6274,-2.1818,1.7954;2.446,-1.9734,.5066;3.7684,.95,.549;3.6799,.6592,-.3753;3.6716,.1515,1.0867;.4364,.9395,-1.3997;.4964,.7909,-.4121;.2751,1.9011,-1.4642;2.9415,.0935,-2.0675;3.3278,.4122,-2.8908;2.0362,.4765,-1.9953;.1768,3.565,-.5612;.9103,3.4913,.0922;.2582,4.427,-.9835;-3.1594,.0647,-.1025;-4.1192,-.0263,-.2861;-6.2847,-.1701,-1.4263;-2.96,1.0207,.0323;-6.4719,-.5614,.0559;.9847,1.3731,1.5709; 0.3291664 0.2309681 0.1817883 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= 9.05D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 516 516 517 518 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55473966729 -1147.55473967 1 1.143860183257e+03 -5.634406797371e+03 1.873984615481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415002864 LenY= 1414720372 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. PT301.300S Thu Nov 7 13:49:25 2024 -19.28694 -19.26451 -19.26211 -19.26036 -19.25812 -19.25746 -19.25247 -19.24439 -19.24248 -19.24122 -19.24080 -19.23722 -19.23534 -19.23308 -19.21509 -1.19419 -1.16157 -1.15521 -1.14850 -1.14780 -1.14380 -1.14165 -1.13556 -1.13424 -1.12785 -1.12384 -1.12211 -1.11983 -1.11547 -1.10040 -0.69746 -0.69221 -0.68385 -0.67819 -0.67169 -0.66926 -0.66756 -0.66540 -0.66207 -0.66133 -0.65666 -0.65468 -0.64845 -0.64692 -0.63920 -0.62631 -0.57435 -0.56814 -0.56552 -0.54975 -0.54256 -0.53298 -0.53147 -0.52338 -0.51509 -0.51155 -0.50919 -0.50003 -0.49352 -0.48975 -0.47549 -0.46489 -0.46197 -0.45688 -0.45532 -0.45138 -0.44914 -0.44843 -0.44358 -0.44125 -0.43856 -0.43476 -0.43055 -0.42926 -0.41394 -0.12126 -0.09807 -0.09240 -0.07811 -0.07113 -0.06130 -0.05523 -0.04519 -0.03658 -0.02345 -0.02272 -0.01026 -0.00675 -0.00076 0.00130 0.00475 0.01352 0.01370 0.01700 0.01990 0.03115 0.03453 0.03862 0.04549 0.04838 0.05210 0.05656 0.05702 0.06156 0.06711 0.06904 0.07783 0.07862 0.08147 0.08693 0.09149 0.09504 0.09610 0.09977 0.10395 0.10486 0.11056 0.11562 0.12048 0.12148 0.12261 0.12644 0.12952 0.13645 0.13905 0.14127 0.14390 0.14528 0.15081 0.15530 0.15730 0.16098 0.16411 0.16569 0.16718 0.17232 0.17654 0.18038 0.18259 0.18586 0.18998 0.20128 0.20482 0.21001 0.21843 0.22298 0.23166 0.24228 0.24467 0.25571 0.26404 0.26873 0.27831 0.28245 0.29544 0.30344 0.31738 0.32700 0.33269 0.34061 0.35561 0.36383 0.36831 0.38273 0.38530 0.39670 0.40249 0.40514 0.41099 0.41661 0.42012 0.43053 0.44028 0.44337 0.45225 0.45798 0.46663 0.47424 0.47686 0.48717 0.49025 0.49633 0.50133 0.50498 0.51961 0.52731 0.53207 0.53700 0.54091 0.55289 0.56073 0.57560 0.58353 0.58630 0.59442 0.59926 0.62684 0.80001 0.81038 0.81573 0.81995 0.83619 0.83917 0.85395 0.85564 0.86486 0.86742 0.87412 0.87827 0.88587 0.89165 0.89393 0.90759 0.90962 0.91116 0.91483 0.92625 0.92985 0.93253 0.94333 0.94417 0.95021 0.95571 0.95948 0.96481 0.97160 0.97328 0.97786 0.98702 0.98762 0.99840 0.99990 1.00284 1.01042 1.01961 1.02394 1.02806 1.04674 1.05407 1.06107 1.10153 1.10495 1.11712 1.12089 1.13489 1.14051 1.15025 1.16179 1.17210 1.17696 1.18636 1.19114 1.19454 1.21372 1.21490 1.21993 1.23122 1.23868 1.24380 1.25315 1.26241 1.26638 1.27854 1.28222 1.28465 1.29371 1.30761 1.31542 1.32000 1.32530 1.33330 1.35746 1.35890 1.37243 1.38225 1.38752 1.39201 1.39687 1.40160 1.41165 1.41623 1.42370 1.43154 1.44322 1.44831 1.45590 1.46628 1.47721 1.48545 1.48960 1.50185 1.50771 1.51326 1.51444 1.52200 1.54981 1.56186 1.56881 1.57455 1.58731 1.59613 1.60360 1.61249 1.62422 1.64130 1.64376 1.65184 1.65927 1.67038 1.68218 1.70127 1.71264 1.71657 1.74531 1.75252 1.76828 1.79872 1.82496 1.86070 1.90781 1.91339 1.91785 1.92619 1.93101 1.93807 1.96323 1.99466 2.03543 2.05320 2.06215 2.08829 2.09453 2.14130 2.15244 2.15840 2.16649 2.17575 2.18355 2.19977 2.20900 2.21221 2.21715 2.22628 2.23622 2.25450 2.26766 2.27431 2.29874 2.30821 2.31748 2.35756 2.37807 2.39519 2.40485 2.41739 2.42706 2.43634 2.44769 2.49262 2.49917 2.52506 2.52847 2.53435 2.55798 2.56389 2.58866 2.59782 2.61273 2.62055 2.64569 2.65024 2.66751 2.68558 2.69816 2.71234 2.72375 2.73722 2.74402 2.79432 2.80160 2.82516 2.94186 2.95333 2.95947 2.96511 2.96883 2.97376 2.98267 2.99008 2.99623 3.00057 3.01021 3.01434 3.01501 3.02538 3.02864 3.03303 3.03645 3.04481 3.04619 3.05133 3.05716 3.06780 3.07257 3.08184 3.09607 3.10030 3.11858 3.14993 3.17027 3.17363 3.17776 3.19231 3.19294 3.19508 3.19767 3.20271 3.21149 3.21726 3.22232 3.22758 3.24204 3.25203 3.25893 3.27880 3.49142 3.57211 3.57408 3.57476 3.58566 3.58794 3.59285 3.60216 3.61436 3.62454 3.63182 3.64399 3.65552 3.66680 3.68231 3.74015 3.75513 3.76179 3.77806 3.78379 3.78912 3.79171 3.79490 3.80804 3.81282 3.81980 3.83932 3.85705 3.86328 3.87034 3.89050 4.81377 4.85377 4.87116 4.88122 4.88555 4.89318 4.90520 4.91253 4.91778 4.92625 4.93846 4.95231 5.00374 5.05514 5.05897 5.24585 5.25718 5.26412 5.28465 5.29520 5.30091 5.31915 5.34129 5.34205 5.35219 5.37284 5.38298 5.40215 5.42802 5.50108 5.52069 5.52973 5.53576 5.54029 5.54476 5.56292 5.56606 5.57443 5.57667 5.60418 5.61253 5.61929 5.62403 5.64233 5.73672 49.74010 49.75608 49.77122 49.77616 49.78006 49.78716 49.79132 49.80372 49.82306 49.82694 49.83016 49.83683 49.84003 49.85672 49.87784 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 -0.624483 0.331161 0.308235 -0.710022 0.366331 -0.777613 0.417054 0.332970 0.327668 -0.740399 0.410980 -0.708433 0.407761 -0.690680 0.375570 0.347807 -0.576073 0.461289 0.392002 -0.643641 0.381597 0.351896 -0.613005 0.312090 0.486727 -0.663772 0.355076 0.334561 -0.602068 0.352730 0.302943 -0.763564 0.397204 0.374973 -0.711893 0.323370 0.379926 -0.730531 0.387383 0.326228 -0.923718 0.532671 0.306964 0.457691 0.303921 0.333117 1.00000 -2.0939 2.7467 -2.6469 4.3514 -27.1533 -49.7178 -81.6609 -1.6402 -6.3011 -0.7056 25.6907 3.1262 -28.8169 -1.6402 -6.3011 -0.7056 -342.2207 80.9375 -28.2655 39.9872 -35.7408 -75.1084 38.8590 10.7030 36.0168 23.2506 -1197.0473 -1505.6332 -1033.0372 83.3299 76.6519 -62.7132 -80.1366 -47.7746 -24.5088 -828.8401 -569.7543 -399.0998 114.6561 -76.8219 26.0544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 07-Nov-2024 0 Wavefunction 14H2OH3O CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5547397 RMSD=2.971e-09 Dipole=-0.7776593,1.1249623,-1.029837 Quadrupole=19.0385748,2.44229,-21.4808648,-1.768229,-4.502741,-0.0226334 PG=C01 [X(H31O15)] 0 -5.8268669132 -0.0042046766 -0.6085694097 0 2.5875967978 3.3723344154 2.0165775706 0 -2.6823321965 3.3371068662 0.9093279063 0 2.4542083187 -2.5685813488 -1.3068932902 0 2.7378069899 -1.7337768476 -1.7394982087 0 -0.2582623612 -3.0528791251 1.7753570817 0 -0.8788142621 -2.3068426904 2.0051015344 0 3.0318184522 -3.2711773771 -1.624962663 0 -0.5174781583 -3.8184334647 2.2989976149 0 2.1994405509 2.808605037 1.3388048231 0 2.9024899963 2.1697323209 1.0513473779 0 -2.2532213356 2.7022230136 0.3281270175 0 -1.3884590011 3.0793492667 0.0806289529 0 0.592911636 0.5201388236 1.237982791 0 1.2333406261 -0.2293745637 1.3269737355 0 -2.3809302458 -0.6262632413 1.4916304339 0 -1.4623825793 -0.7810297871 -1.7466244466 0 -2.2057585118 -0.446591074 -1.1178753709 0 -0.7550705529 -0.0711004698 -1.7526321663 0 -0.3123261889 -2.828832505 -0.9472703882 0 -0.3484251524 -3.026913574 0.0170830725 0 0.6319991703 -2.846734768 -1.1967909478 0 -1.6745731829 -0.8529768121 2.1186236325 0 -0.9800852555 -0.1878939082 1.9585919263 0 -1.0119454433 -1.6750105083 -1.3922001862 0 2.1768118367 -1.6589034563 1.3556098526 0 1.5403712371 -2.2668318608 1.7751291552 0 2.3732741409 -2.0705900385 0.4935782114 0 3.802150105 0.8010984976 0.584571981 0 3.7081926619 0.5269068977 -0.3442587996 0 3.6731044045 -0.0007755647 1.1102357007 0 0.4829178217 0.9412702532 -1.3807131848 0 0.5318669092 0.7766119726 -0.3950222264 0 0.3574732946 1.9089586281 -1.4322445978 0 2.9587932093 0.0128977392 -2.0480944371 0 3.3610646794 0.3287670367 -2.8647236971 0 2.0678353009 0.428034819 -1.9748537577 0 0.3155693676 3.5624723038 -0.5058380638 0 1.0421903644 3.4524782845 0.1501032415 0 0.4309567716 4.4267813825 -0.9153279601 0 -3.1497701046 0.1815537324 -0.1142171054 0 -4.1113142511 0.1286312099 -0.3039535138 0 -6.2743191153 0.0810846493 -1.4568983883 0 -2.9161281304 1.1275212292 0.0352562839 0 -6.4839450509 -0.3240658956 0.0185554589 0 1.0303543503 1.3121511784 1.5985284533 Gaussian 16 7-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:-5.8269,-.0042,-.6086;2.5876,3.3723,2.0166;-2.6823,3.3371,.9093;2.4542,-2.5686,-1.3069;2.7378,-1.7338,-1.7395;-.2583,-3.0529,1.7754;-.8788,-2.3068,2.0051;3.0318,-3.2712,-1.625;-.5175,-3.8184,2.299;2.1994,2.8086,1.3388;2.9025,2.1697,1.0513;-2.2532,2.7022,.3281;-1.3885,3.0793,.0806;.5929,.5201,1.238;1.2333,-.2294,1.327;-2.3809,-.6263,1.4916;-1.4624,-.781,-1.7466;-2.2058,-.4466,-1.1179;-.7551,-.0711,-1.7526;-.3123,-2.8288,-.9473;-.3484,-3.0269,.0171;.632,-2.8467,-1.1968;-1.6746,-.853,2.1186;-.9801,-.1879,1.9586;-1.0119,-1.675,-1.3922;2.1768,-1.6589,1.3556;1.5404,-2.2668,1.7751;2.3733,-2.0706,.4936;3.8022,.8011,.5846;3.7082,.5269,-.3443;3.6731,-.0008,1.1102;.4829,.9413,-1.3807;.5319,.7766,-.395;.3575,1.909,-1.4322;2.9588,.0129,-2.0481;3.3611,.3288,-2.8647;2.0678,.428,-1.9749;.3156,3.5625,-.5058;1.0422,3.4525,.1501;.431,4.4268,-.9153;-3.1498,.1816,-.1142;-4.1113,.1286,-.304;-6.2743,.0811,-1.4569;-2.9161,1.1275,.0353;-6.4839,-.3241,.0186;1.0304,1.3122,1.5985; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF38/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 CONF38 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 1469.0569807304 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) -0.0497217653 0.000000 9.439047 0.000000 4.832854 5.385109 0.000000 8.697120 6.808651 8.134669 0.000000 8.810452 6.340587 7.880866 0.982076 0.000000 6.781363 7.031392 6.888980 4.134285 4.803194 0.000000 6.051169 6.653510 6.025576 4.706045 5.237402 0.997215 0.000000 9.496445 7.589097 9.096349 0.963557 1.569446 4.736503 5.422209 0.000000 7.154851 7.837627 7.603916 4.836890 5.590360 0.963050 1.581722 5.319254 0.000000 8.725009 0.963240 4.929043 5.998230 5.513531 6.370862 6.007280 6.814729 7.226428 0.000000 9.147841 1.573874 5.707291 5.311673 4.801388 6.147375 5.936972 6.064887 7.007920 0.992506 0.000000 4.579639 5.170439 0.961773 7.253590 6.990246 6.260634 5.458203 8.211438 7.029658 4.567164 5.233350 0.000000 5.448189 4.432015 1.557976 6.970684 6.595841 6.461708 5.742334 7.923199 7.297888 3.811736 4.492431 0.975343 0.000000 6.700615 3.566511 4.332499 4.413730 4.306519 3.712105 3.278151 5.340300 4.602383 2.797888 2.844318 3.699973 3.437274 0.000000 7.324176 3.909203 5.312882 3.728225 3.732278 3.224609 3.039232 4.604456 4.109932 3.187916 2.935599 4.663483 4.401689 0.989868 0.000000 4.083170 6.399267 4.017241 5.914634 6.153718 3.236462 2.311786 6.782814 3.783417 5.727257 5.993828 3.528296 4.087479 3.197235 3.639723 0.000000 4.576828 6.914800 5.049892 4.327631 4.306898 4.360683 4.091956 5.139405 5.146428 5.984505 5.965547 4.130747 4.271633 3.850345 4.125319 3.369566 0.000000 3.683412 6.883694 4.318917 5.123852 5.146076 4.353880 3.869664 5.972239 5.088677 6.003112 6.135542 3.465286 3.812695 3.783806 4.225148 2.621543 1.029457 0.000000 5.199661 6.102263 4.734580 4.090912 3.868444 4.645915 4.374291 4.959569 5.524007 5.155465 5.124586 3.776948 3.699643 3.333226 3.669169 3.671085 1.002161 1.627392 0.000000 6.205111 7.459787 6.861683 2.801923 3.336178 2.732365 3.051210 3.440674 3.399949 6.581475 6.270181 5.998857 6.092721 4.100048 3.783973 3.883126 2.480946 3.047830 2.906840 0.000000 6.288206 7.319056 6.836957 3.133327 3.779234 1.760776 2.179916 3.765903 2.421201 6.503218 6.216372 6.045494 6.194526 3.867595 3.470450 3.473973 3.065218 3.375779 3.469018 0.985148 0.000000 7.081167 7.268213 7.325328 1.846602 2.442874 3.109457 3.581362 2.474392 3.806052 6.392886 5.947621 6.437453 6.390033 4.155176 3.685319 4.608237 2.992639 3.717497 3.152311 0.976899 1.570728 0.000000 5.039796 6.002480 4.476022 5.632433 5.927058 2.638814 1.661278 6.481686 3.188313 5.387326 5.587965 4.022457 4.438296 2.793289 3.077589 0.971319 3.871737 3.304880 4.055051 3.893511 3.301688 4.504145 0.000000 5.487746 5.040530 4.052682 5.303342 5.467024 2.960193 2.121877 6.200312 3.675690 4.412769 4.632050 3.554162 3.790566 1.869467 2.302155 1.540321 3.783259 3.321724 3.719873 3.983026 3.496925 4.429977 0.974812 0.000000 5.156466 7.074755 5.762685 3.580498 3.766260 3.535531 3.458120 4.353614 4.296941 6.154202 6.006311 4.864202 4.991485 3.783135 3.811178 3.360129 1.061938 1.734779 1.663858 1.420822 2.062518 2.028220 3.666156 3.666107 0.000000 8.405647 5.091068 6.983593 2.827258 3.146429 2.837066 3.190379 3.494893 3.579490 4.467597 3.908662 6.300820 6.065292 2.696442 1.713041 4.675239 4.861919 5.176365 4.558313 3.587172 3.168584 3.211252 4.008101 3.534608 4.209381 0.000000 8.067075 5.740660 7.070005 3.228779 3.751081 1.962894 2.430421 3.846264 2.629952 5.136615 4.697055 6.416905 6.327008 2.992225 2.108635 4.260099 4.860750 5.071118 4.747145 3.340627 2.689982 3.161287 3.528858 3.272360 4.110541 0.975003 0.000000 8.528012 5.656049 7.414526 1.869824 2.287566 3.087529 3.593967 2.522559 3.830267 4.954914 4.309467 6.649179 6.390856 3.230434 2.320360 5.068002 4.625336 5.118759 4.339350 3.140609 2.923910 2.547899 4.528623 4.115316 3.895171 0.975286 1.540977 0.000000 9.736019 3.183871 6.970317 4.092595 3.599961 5.723466 5.795570 4.696689 6.552749 2.677243 1.703064 6.351973 5.690941 3.287111 2.865627 6.410195 5.971006 6.367890 5.195336 5.696653 5.674768 5.150709 5.923156 5.073048 5.763181 3.047595 3.993152 3.208826 0.000000 9.553497 3.863385 7.092779 3.475801 2.828256 5.748078 5.881349 4.064865 6.612494 3.211726 2.301249 6.381423 5.715886 3.494068 3.080564 6.463568 5.514724 6.043261 4.718246 5.271545 5.405216 4.644484 6.078161 5.272003 5.312845 3.164245 4.122649 3.038251 0.973003 0.000000 9.654209 3.657547 7.181462 3.731199 3.463966 5.021291 5.180607 4.311390 5.792120 3.180652 2.304001 6.560429 6.013874 3.126541 2.460016 6.098199 5.928210 6.302718 5.273489 5.302348 5.150262 4.761321 5.508244 4.733592 5.569106 2.246884 3.182082 2.520706 0.967459 1.547654 0.000000 6.426781 4.677749 4.582917 4.026226 3.516977 5.144255 4.885519 4.929632 6.098839 3.718759 3.643949 3.675261 3.195145 2.654622 3.043865 4.348465 2.623814 3.037141 1.641899 3.877365 4.288525 3.795397 4.485471 3.816589 3.013250 4.137347 4.622712 4.019666 3.859961 3.412965 4.155667 0.000000 6.410052 4.096293 4.311443 3.964495 3.602199 4.472119 4.154312 4.913971 5.428933 3.148961 3.106867 3.462317 3.035868 1.654149 2.114082 3.743248 2.868816 3.084370 2.053760 3.743911 3.925755 3.712344 3.720531 2.959015 3.064013 3.420861 3.871587 3.505275 3.413936 3.186530 3.568964 1.000547 0.000000 6.525695 4.359965 4.094263 4.945743 4.362329 5.940343 5.578238 5.832930 6.891352 3.446871 3.565577 3.247138 2.589765 3.019001 3.599014 4.740807 3.262935 3.495368 2.293695 4.809417 5.192464 4.769426 4.936210 4.205190 3.836893 4.879730 5.396640 4.858915 4.142548 3.784323 4.593985 0.977145 1.545462 0.000000 8.902828 5.286318 7.184637 2.732768 1.787439 5.862356 6.044570 3.312027 6.757275 4.456869 3.776459 6.328032 5.730025 4.080808 3.798285 6.438232 4.502000 5.267735 3.726545 4.470734 4.943997 3.783674 6.291213 5.622154 4.364172 3.871901 4.671844 3.338241 2.874621 1.931026 3.238129 2.727129 3.034119 3.277374 0.000000 9.466741 5.804193 7.734095 3.412309 2.430776 6.787150 6.974110 3.821650 7.675049 5.016834 4.351443 6.880974 6.228867 4.952928 4.733821 7.270516 5.074193 5.885761 4.282430 5.209689 5.772843 4.507062 7.182473 6.509754 5.030573 4.812952 5.619635 4.243918 3.509315 2.551960 4.000784 3.295630 3.782109 3.683825 0.963576 0.000000 8.023708 4.987041 6.272583 3.094376 2.275452 5.620638 5.657061 3.838731 6.556077 4.082250 3.589993 5.398813 4.816684 3.536411 3.468520 5.737558 3.738498 4.445558 2.875294 4.162725 4.662917 3.659388 5.692378 5.014098 3.774564 3.931816 4.647892 3.525560 3.114111 2.315035 3.504075 1.768722 2.230823 2.326564 0.985652 1.572948 0.000000 7.103609 3.400124 3.322785 6.542575 5.953101 7.021112 6.494631 7.438361 7.939700 2.742261 3.325163 2.834469 1.865761 3.517616 4.310407 5.367168 4.854552 4.775382 3.987934 6.437227 6.643368 6.454106 5.508599 4.670908 5.475323 5.847391 6.378381 6.079833 4.579348 4.555289 5.155722 2.768413 2.796441 1.895809 4.686648 5.029536 3.879838 0.000000 7.727107 2.424547 3.802867 6.353723 5.774336 6.830249 6.348311 7.233051 7.740573 1.779554 2.432775 3.384422 2.460103 3.159739 3.870091 5.491228 5.271912 5.230648 4.389323 6.518728 6.628275 6.454647 5.458280 4.540103 5.734921 5.372787 5.966523 5.691576 3.851747 3.988851 4.446181 2.993719 2.778102 2.314112 4.509562 4.921781 3.835968 0.985056 0.000000 7.673858 3.789330 3.769526 7.292597 6.629728 7.978730 7.455609 8.156386 8.900280 3.290463 3.882082 3.424192 2.473414 4.463724 5.229869 6.263658 5.603310 5.544642 4.726381 7.293656 7.552112 7.281736 6.443133 5.616554 6.288182 6.726123 7.298892 6.926287 5.173028 5.125955 5.849589 3.516827 3.688447 2.571388 5.211093 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6.306095 5.548030 9.075207 8.776565 9.122222 10.306370 10.054216 10.273661 6.812193 6.923547 6.879128 9.252271 9.740839 8.365416 7.513402 8.214625 8.008689 3.402307 2.451557 0.000000 3.188686 6.265446 2.387662 6.656054 6.580559 5.250519 4.452616 7.581751 5.944789 5.540246 5.997913 1.733466 2.479005 3.758833 4.552778 2.341628 2.988485 2.076576 3.050149 4.837135 4.883928 5.468259 3.131174 3.029488 3.676646 5.953615 5.865934 6.198044 6.748597 6.662312 6.771013 3.686892 3.492413 3.671603 6.332254 6.960678 5.419383 4.082357 4.592048 4.794967 0.985792 1.594150 3.820864 0.000000 0.962989 9.997417 5.352562 9.310491 9.493090 7.020819 6.268593 10.096354 7.280779 9.325120 9.766824 5.210881 6.127892 7.230601 7.827990 4.369897 5.342356 4.428247 6.001758 6.730197 6.704476 7.647064 5.274475 5.837359 5.810169 8.864435 8.440944 9.040261 10.362921 10.234034 10.220662 7.217770 7.113660 7.341405 9.672119 10.279285 8.813188 7.849431 8.421538 8.441478 3.374908 2.436868 1.544362 3.851844 0.000000 7.322947 2.616128 4.284797 5.052615 4.830683 4.554700 4.111854 5.950097 5.404567 1.916662 2.130668 3.785246 3.358224 0.973978 1.578368 3.925015 4.667461 4.576511 4.041213 5.042978 4.819698 5.026811 3.503557 2.534097 4.694527 3.193828 3.619451 3.803589 2.995352 3.400272 2.991042 3.051741 2.123567 3.161413 4.324904 5.130290 3.824538 3.162787 2.584391 4.047181 4.656736 5.608646 8.013078 4.248839 7.851001 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:-5.8302,-.2266,-.5794;2.4669,3.495,1.9511;-2.8036,3.2497,.8736;2.5363,-2.4939,-1.287;2.7867,-1.6555,-1.733;-.141,-3.0335,1.8167;-.7875,-2.3076,2.0393;3.1379,-3.1793,-1.5983;-.3691,-3.8005,2.3526;2.0964,2.9077,1.2835;2.8211,2.2911,1.0013;-2.3543,2.6228,.2991;-1.5053,3.0279,.0415;.575,.5604,1.2241;1.2431,-.1637,1.3201;-2.3532,-.6911,1.5104;-1.4458,-.8584,-1.7304;-2.1978,-.5426,-1.1023;-.7652,-.1231,-1.7504;-.2169,-2.8507,-.9085;-.2408,-3.0361,.0588;.7262,-2.8374,-1.1629;-1.6358,-.8826,2.1366;-.9672,-.1947,1.9633;-.9609,-1.73,-1.3658;2.2388,-1.5569,1.3638;1.6274,-2.1818,1.7954;2.446,-1.9734,.5066;3.7684,.95,.549;3.6799,.6592,-.3753;3.6716,.1515,1.0867;.4364,.9395,-1.3997;.4964,.7909,-.4121;.2751,1.9011,-1.4642;2.9415,.0935,-2.0675;3.3278,.4122,-2.8908;2.0362,.4765,-1.9953;.1768,3.565,-.5612;.9103,3.4913,.0922;.2582,4.427,-.9835;-3.1594,.0647,-.1025;-4.1192,-.0263,-.2861;-6.2847,-.1701,-1.4263;-2.96,1.0207,.0323;-6.4719,-.5614,.0559;.9847,1.3731,1.5709; 0.3291664 0.2309681 0.1817883 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= 9.05D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 516 516 517 518 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55473966729 -1147.55473967 1 1.143860183257e+03 -5.634406797371e+03 1.873984615481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415002864 LenY= 1414720372 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. PT18105.300S Thu Nov 7 14:32:35 2024 -19.28694 -19.26451 -19.26211 -19.26036 -19.25812 -19.25746 -19.25247 -19.24439 -19.24248 -19.24122 -19.24080 -19.23722 -19.23534 -19.23308 -19.21509 -1.19419 -1.16157 -1.15521 -1.14850 -1.14780 -1.14380 -1.14165 -1.13556 -1.13424 -1.12785 -1.12384 -1.12211 -1.11983 -1.11547 -1.10040 -0.69746 -0.69221 -0.68385 -0.67819 -0.67169 -0.66926 -0.66756 -0.66540 -0.66207 -0.66133 -0.65666 -0.65468 -0.64845 -0.64692 -0.63920 -0.62631 -0.57435 -0.56814 -0.56552 -0.54975 -0.54256 -0.53298 -0.53147 -0.52338 -0.51509 -0.51155 -0.50919 -0.50003 -0.49352 -0.48975 -0.47549 -0.46489 -0.46197 -0.45688 -0.45532 -0.45138 -0.44914 -0.44843 -0.44358 -0.44125 -0.43856 -0.43476 -0.43055 -0.42926 -0.41394 -0.12126 -0.09807 -0.09240 -0.07811 -0.07113 -0.06130 -0.05523 -0.04519 -0.03658 -0.02345 -0.02272 -0.01026 -0.00675 -0.00076 0.00130 0.00475 0.01352 0.01370 0.01700 0.01990 0.03115 0.03453 0.03862 0.04549 0.04838 0.05210 0.05656 0.05702 0.06156 0.06711 0.06904 0.07783 0.07862 0.08147 0.08693 0.09149 0.09504 0.09610 0.09977 0.10395 0.10486 0.11056 0.11562 0.12048 0.12148 0.12261 0.12644 0.12952 0.13645 0.13905 0.14127 0.14390 0.14528 0.15081 0.15530 0.15730 0.16098 0.16411 0.16569 0.16718 0.17232 0.17654 0.18038 0.18259 0.18586 0.18998 0.20128 0.20482 0.21001 0.21843 0.22298 0.23166 0.24228 0.24467 0.25571 0.26404 0.26873 0.27831 0.28245 0.29544 0.30344 0.31738 0.32700 0.33269 0.34061 0.35561 0.36383 0.36831 0.38273 0.38530 0.39670 0.40249 0.40514 0.41099 0.41661 0.42012 0.43053 0.44028 0.44337 0.45225 0.45798 0.46663 0.47424 0.47686 0.48717 0.49025 0.49633 0.50133 0.50498 0.51961 0.52731 0.53207 0.53700 0.54091 0.55289 0.56073 0.57560 0.58353 0.58630 0.59442 0.59926 0.62684 0.80001 0.81038 0.81573 0.81995 0.83619 0.83917 0.85395 0.85564 0.86486 0.86742 0.87412 0.87827 0.88587 0.89165 0.89393 0.90759 0.90962 0.91116 0.91483 0.92625 0.92985 0.93253 0.94333 0.94417 0.95021 0.95571 0.95948 0.96481 0.97160 0.97328 0.97786 0.98702 0.98762 0.99840 0.99990 1.00284 1.01042 1.01961 1.02394 1.02806 1.04674 1.05407 1.06107 1.10153 1.10495 1.11712 1.12089 1.13489 1.14051 1.15025 1.16179 1.17210 1.17696 1.18636 1.19114 1.19454 1.21372 1.21490 1.21993 1.23122 1.23868 1.24380 1.25315 1.26241 1.26638 1.27854 1.28222 1.28465 1.29371 1.30761 1.31542 1.32000 1.32530 1.33330 1.35746 1.35890 1.37243 1.38225 1.38752 1.39201 1.39687 1.40160 1.41165 1.41623 1.42370 1.43154 1.44322 1.44831 1.45590 1.46628 1.47721 1.48545 1.48960 1.50185 1.50771 1.51326 1.51444 1.52200 1.54981 1.56186 1.56881 1.57455 1.58731 1.59613 1.60360 1.61249 1.62422 1.64130 1.64376 1.65184 1.65927 1.67038 1.68218 1.70127 1.71264 1.71657 1.74531 1.75252 1.76828 1.79872 1.82496 1.86070 1.90781 1.91339 1.91785 1.92619 1.93101 1.93807 1.96323 1.99466 2.03543 2.05320 2.06215 2.08829 2.09453 2.14130 2.15244 2.15840 2.16649 2.17575 2.18355 2.19977 2.20900 2.21221 2.21715 2.22628 2.23622 2.25450 2.26766 2.27431 2.29874 2.30821 2.31748 2.35756 2.37807 2.39519 2.40485 2.41739 2.42706 2.43634 2.44769 2.49262 2.49917 2.52506 2.52847 2.53435 2.55798 2.56389 2.58866 2.59782 2.61273 2.62055 2.64569 2.65024 2.66751 2.68558 2.69816 2.71234 2.72375 2.73722 2.74402 2.79432 2.80160 2.82516 2.94186 2.95333 2.95947 2.96511 2.96883 2.97376 2.98267 2.99008 2.99623 3.00057 3.01021 3.01434 3.01501 3.02538 3.02864 3.03303 3.03645 3.04481 3.04619 3.05133 3.05716 3.06780 3.07257 3.08184 3.09607 3.10030 3.11858 3.14993 3.17027 3.17363 3.17776 3.19231 3.19294 3.19508 3.19767 3.20271 3.21149 3.21726 3.22232 3.22758 3.24204 3.25203 3.25893 3.27880 3.49142 3.57211 3.57408 3.57476 3.58566 3.58794 3.59285 3.60216 3.61436 3.62454 3.63182 3.64399 3.65552 3.66680 3.68231 3.74015 3.75513 3.76179 3.77806 3.78379 3.78912 3.79171 3.79490 3.80804 3.81282 3.81980 3.83932 3.85705 3.86328 3.87034 3.89050 4.81377 4.85377 4.87116 4.88122 4.88555 4.89318 4.90520 4.91253 4.91778 4.92625 4.93846 4.95231 5.00374 5.05514 5.05897 5.24585 5.25718 5.26412 5.28465 5.29520 5.30091 5.31915 5.34129 5.34205 5.35219 5.37284 5.38298 5.40215 5.42802 5.50108 5.52069 5.52973 5.53576 5.54029 5.54476 5.56292 5.56606 5.57443 5.57667 5.60418 5.61253 5.61929 5.62403 5.64233 5.73672 49.74010 49.75608 49.77122 49.77616 49.78006 49.78716 49.79132 49.80372 49.82306 49.82694 49.83016 49.83683 49.84003 49.85672 49.87784 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 -0.624483 0.331161 0.308235 -0.710022 0.366331 -0.777613 0.417054 0.332970 0.327668 -0.740399 0.410980 -0.708433 0.407761 -0.690680 0.375570 0.347807 -0.576073 0.461289 0.392002 -0.643641 0.381597 0.351896 -0.613005 0.312090 0.486727 -0.663772 0.355076 0.334561 -0.602068 0.352730 0.302943 -0.763564 0.397204 0.374973 -0.711893 0.323370 0.379926 -0.730531 0.387383 0.326228 -0.923718 0.532671 0.306964 0.457691 0.303921 0.333117 1.00000 -2.0939 2.7467 -2.6469 4.3514 -27.1533 -49.7178 -81.6609 -1.6402 -6.3011 -0.7056 25.6907 3.1262 -28.8169 -1.6402 -6.3011 -0.7056 -342.2207 80.9375 -28.2655 39.9872 -35.7408 -75.1084 38.8590 10.7030 36.0168 23.2506 -1197.0473 -1505.6332 -1033.0372 83.3299 76.6519 -62.7132 -80.1366 -47.7746 -24.5088 -828.8401 -569.7543 -399.0998 114.6561 -76.8219 26.0544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 07-Nov-2024 0 Wavefunction 14H2OH3O CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5547397 RMSD=2.971e-09 Dipole=-0.7776593,1.1249623,-1.029837 Quadrupole=19.0385748,2.44229,-21.4808648,-1.768229,-4.502741,-0.0226334 PG=C01 [X(H31O15)] 0 -5.8268669132 -0.0042046766 -0.6085694097 0 2.5875967978 3.3723344154 2.0165775706 0 -2.6823321965 3.3371068662 0.9093279063 0 2.4542083187 -2.5685813488 -1.3068932902 0 2.7378069899 -1.7337768476 -1.7394982087 0 -0.2582623612 -3.0528791251 1.7753570817 0 -0.8788142621 -2.3068426904 2.0051015344 0 3.0318184522 -3.2711773771 -1.624962663 0 -0.5174781583 -3.8184334647 2.2989976149 0 2.1994405509 2.808605037 1.3388048231 0 2.9024899963 2.1697323209 1.0513473779 0 -2.2532213356 2.7022230136 0.3281270175 0 -1.3884590011 3.0793492667 0.0806289529 0 0.592911636 0.5201388236 1.237982791 0 1.2333406261 -0.2293745637 1.3269737355 0 -2.3809302458 -0.6262632413 1.4916304339 0 -1.4623825793 -0.7810297871 -1.7466244466 0 -2.2057585118 -0.446591074 -1.1178753709 0 -0.7550705529 -0.0711004698 -1.7526321663 0 -0.3123261889 -2.828832505 -0.9472703882 0 -0.3484251524 -3.026913574 0.0170830725 0 0.6319991703 -2.846734768 -1.1967909478 0 -1.6745731829 -0.8529768121 2.1186236325 0 -0.9800852555 -0.1878939082 1.9585919263 0 -1.0119454433 -1.6750105083 -1.3922001862 0 2.1768118367 -1.6589034563 1.3556098526 0 1.5403712371 -2.2668318608 1.7751291552 0 2.3732741409 -2.0705900385 0.4935782114 0 3.802150105 0.8010984976 0.584571981 0 3.7081926619 0.5269068977 -0.3442587996 0 3.6731044045 -0.0007755647 1.1102357007 0 0.4829178217 0.9412702532 -1.3807131848 0 0.5318669092 0.7766119726 -0.3950222264 0 0.3574732946 1.9089586281 -1.4322445978 0 2.9587932093 0.0128977392 -2.0480944371 0 3.3610646794 0.3287670367 -2.8647236971 0 2.0678353009 0.428034819 -1.9748537577 0 0.3155693676 3.5624723038 -0.5058380638 0 1.0421903644 3.4524782845 0.1501032415 0 0.4309567716 4.4267813825 -0.9153279601 0 -3.1497701046 0.1815537324 -0.1142171054 0 -4.1113142511 0.1286312099 -0.3039535138 0 -6.2743191153 0.0810846493 -1.4568983883 0 -2.9161281304 1.1275212292 0.0352562839 0 -6.4839450509 -0.3240658956 0.0185554589 0 1.0303543503 1.3121511784 1.5985284533 Gaussian 16 7-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:-5.8269,-.0042,-.6086;2.5876,3.3723,2.0166;-2.6823,3.3371,.9093;2.4542,-2.5686,-1.3069;2.7378,-1.7338,-1.7395;-.2583,-3.0529,1.7754;-.8788,-2.3068,2.0051;3.0318,-3.2712,-1.625;-.5175,-3.8184,2.299;2.1994,2.8086,1.3388;2.9025,2.1697,1.0513;-2.2532,2.7022,.3281;-1.3885,3.0793,.0806;.5929,.5201,1.238;1.2333,-.2294,1.327;-2.3809,-.6263,1.4916;-1.4624,-.781,-1.7466;-2.2058,-.4466,-1.1179;-.7551,-.0711,-1.7526;-.3123,-2.8288,-.9473;-.3484,-3.0269,.0171;.632,-2.8467,-1.1968;-1.6746,-.853,2.1186;-.9801,-.1879,1.9586;-1.0119,-1.675,-1.3922;2.1768,-1.6589,1.3556;1.5404,-2.2668,1.7751;2.3733,-2.0706,.4936;3.8022,.8011,.5846;3.7082,.5269,-.3443;3.6731,-.0008,1.1102;.4829,.9413,-1.3807;.5319,.7766,-.395;.3575,1.909,-1.4322;2.9588,.0129,-2.0481;3.3611,.3288,-2.8647;2.0678,.428,-1.9749;.3156,3.5625,-.5058;1.0422,3.4525,.1501;.431,4.4268,-.9153;-3.1498,.1816,-.1142;-4.1113,.1286,-.304;-6.2743,.0811,-1.4569;-2.9161,1.1275,.0353;-6.4839,-.3241,.0186;1.0304,1.3122,1.5985; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF38/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 CONF38 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 1469.0569807304 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) -0.0497217653 0.000000 9.439047 0.000000 4.832854 5.385109 0.000000 8.697120 6.808651 8.134669 0.000000 8.810452 6.340587 7.880866 0.982076 0.000000 6.781363 7.031392 6.888980 4.134285 4.803194 0.000000 6.051169 6.653510 6.025576 4.706045 5.237402 0.997215 0.000000 9.496445 7.589097 9.096349 0.963557 1.569446 4.736503 5.422209 0.000000 7.154851 7.837627 7.603916 4.836890 5.590360 0.963050 1.581722 5.319254 0.000000 8.725009 0.963240 4.929043 5.998230 5.513531 6.370862 6.007280 6.814729 7.226428 0.000000 9.147841 1.573874 5.707291 5.311673 4.801388 6.147375 5.936972 6.064887 7.007920 0.992506 0.000000 4.579639 5.170439 0.961773 7.253590 6.990246 6.260634 5.458203 8.211438 7.029658 4.567164 5.233350 0.000000 5.448189 4.432015 1.557976 6.970684 6.595841 6.461708 5.742334 7.923199 7.297888 3.811736 4.492431 0.975343 0.000000 6.700615 3.566511 4.332499 4.413730 4.306519 3.712105 3.278151 5.340300 4.602383 2.797888 2.844318 3.699973 3.437274 0.000000 7.324176 3.909203 5.312882 3.728225 3.732278 3.224609 3.039232 4.604456 4.109932 3.187916 2.935599 4.663483 4.401689 0.989868 0.000000 4.083170 6.399267 4.017241 5.914634 6.153718 3.236462 2.311786 6.782814 3.783417 5.727257 5.993828 3.528296 4.087479 3.197235 3.639723 0.000000 4.576828 6.914800 5.049892 4.327631 4.306898 4.360683 4.091956 5.139405 5.146428 5.984505 5.965547 4.130747 4.271633 3.850345 4.125319 3.369566 0.000000 3.683412 6.883694 4.318917 5.123852 5.146076 4.353880 3.869664 5.972239 5.088677 6.003112 6.135542 3.465286 3.812695 3.783806 4.225148 2.621543 1.029457 0.000000 5.199661 6.102263 4.734580 4.090912 3.868444 4.645915 4.374291 4.959569 5.524007 5.155465 5.124586 3.776948 3.699643 3.333226 3.669169 3.671085 1.002161 1.627392 0.000000 6.205111 7.459787 6.861683 2.801923 3.336178 2.732365 3.051210 3.440674 3.399949 6.581475 6.270181 5.998857 6.092721 4.100048 3.783973 3.883126 2.480946 3.047830 2.906840 0.000000 6.288206 7.319056 6.836957 3.133327 3.779234 1.760776 2.179916 3.765903 2.421201 6.503218 6.216372 6.045494 6.194526 3.867595 3.470450 3.473973 3.065218 3.375779 3.469018 0.985148 0.000000 7.081167 7.268213 7.325328 1.846602 2.442874 3.109457 3.581362 2.474392 3.806052 6.392886 5.947621 6.437453 6.390033 4.155176 3.685319 4.608237 2.992639 3.717497 3.152311 0.976899 1.570728 0.000000 5.039796 6.002480 4.476022 5.632433 5.927058 2.638814 1.661278 6.481686 3.188313 5.387326 5.587965 4.022457 4.438296 2.793289 3.077589 0.971319 3.871737 3.304880 4.055051 3.893511 3.301688 4.504145 0.000000 5.487746 5.040530 4.052682 5.303342 5.467024 2.960193 2.121877 6.200312 3.675690 4.412769 4.632050 3.554162 3.790566 1.869467 2.302155 1.540321 3.783259 3.321724 3.719873 3.983026 3.496925 4.429977 0.974812 0.000000 5.156466 7.074755 5.762685 3.580498 3.766260 3.535531 3.458120 4.353614 4.296941 6.154202 6.006311 4.864202 4.991485 3.783135 3.811178 3.360129 1.061938 1.734779 1.663858 1.420822 2.062518 2.028220 3.666156 3.666107 0.000000 8.405647 5.091068 6.983593 2.827258 3.146429 2.837066 3.190379 3.494893 3.579490 4.467597 3.908662 6.300820 6.065292 2.696442 1.713041 4.675239 4.861919 5.176365 4.558313 3.587172 3.168584 3.211252 4.008101 3.534608 4.209381 0.000000 8.067075 5.740660 7.070005 3.228779 3.751081 1.962894 2.430421 3.846264 2.629952 5.136615 4.697055 6.416905 6.327008 2.992225 2.108635 4.260099 4.860750 5.071118 4.747145 3.340627 2.689982 3.161287 3.528858 3.272360 4.110541 0.975003 0.000000 8.528012 5.656049 7.414526 1.869824 2.287566 3.087529 3.593967 2.522559 3.830267 4.954914 4.309467 6.649179 6.390856 3.230434 2.320360 5.068002 4.625336 5.118759 4.339350 3.140609 2.923910 2.547899 4.528623 4.115316 3.895171 0.975286 1.540977 0.000000 9.736019 3.183871 6.970317 4.092595 3.599961 5.723466 5.795570 4.696689 6.552749 2.677243 1.703064 6.351973 5.690941 3.287111 2.865627 6.410195 5.971006 6.367890 5.195336 5.696653 5.674768 5.150709 5.923156 5.073048 5.763181 3.047595 3.993152 3.208826 0.000000 9.553497 3.863385 7.092779 3.475801 2.828256 5.748078 5.881349 4.064865 6.612494 3.211726 2.301249 6.381423 5.715886 3.494068 3.080564 6.463568 5.514724 6.043261 4.718246 5.271545 5.405216 4.644484 6.078161 5.272003 5.312845 3.164245 4.122649 3.038251 0.973003 0.000000 9.654209 3.657547 7.181462 3.731199 3.463966 5.021291 5.180607 4.311390 5.792120 3.180652 2.304001 6.560429 6.013874 3.126541 2.460016 6.098199 5.928210 6.302718 5.273489 5.302348 5.150262 4.761321 5.508244 4.733592 5.569106 2.246884 3.182082 2.520706 0.967459 1.547654 0.000000 6.426781 4.677749 4.582917 4.026226 3.516977 5.144255 4.885519 4.929632 6.098839 3.718759 3.643949 3.675261 3.195145 2.654622 3.043865 4.348465 2.623814 3.037141 1.641899 3.877365 4.288525 3.795397 4.485471 3.816589 3.013250 4.137347 4.622712 4.019666 3.859961 3.412965 4.155667 0.000000 6.410052 4.096293 4.311443 3.964495 3.602199 4.472119 4.154312 4.913971 5.428933 3.148961 3.106867 3.462317 3.035868 1.654149 2.114082 3.743248 2.868816 3.084370 2.053760 3.743911 3.925755 3.712344 3.720531 2.959015 3.064013 3.420861 3.871587 3.505275 3.413936 3.186530 3.568964 1.000547 0.000000 6.525695 4.359965 4.094263 4.945743 4.362329 5.940343 5.578238 5.832930 6.891352 3.446871 3.565577 3.247138 2.589765 3.019001 3.599014 4.740807 3.262935 3.495368 2.293695 4.809417 5.192464 4.769426 4.936210 4.205190 3.836893 4.879730 5.396640 4.858915 4.142548 3.784323 4.593985 0.977145 1.545462 0.000000 8.902828 5.286318 7.184637 2.732768 1.787439 5.862356 6.044570 3.312027 6.757275 4.456869 3.776459 6.328032 5.730025 4.080808 3.798285 6.438232 4.502000 5.267735 3.726545 4.470734 4.943997 3.783674 6.291213 5.622154 4.364172 3.871901 4.671844 3.338241 2.874621 1.931026 3.238129 2.727129 3.034119 3.277374 0.000000 9.466741 5.804193 7.734095 3.412309 2.430776 6.787150 6.974110 3.821650 7.675049 5.016834 4.351443 6.880974 6.228867 4.952928 4.733821 7.270516 5.074193 5.885761 4.282430 5.209689 5.772843 4.507062 7.182473 6.509754 5.030573 4.812952 5.619635 4.243918 3.509315 2.551960 4.000784 3.295630 3.782109 3.683825 0.963576 0.000000 8.023708 4.987041 6.272583 3.094376 2.275452 5.620638 5.657061 3.838731 6.556077 4.082250 3.589993 5.398813 4.816684 3.536411 3.468520 5.737558 3.738498 4.445558 2.875294 4.162725 4.662917 3.659388 5.692378 5.014098 3.774564 3.931816 4.647892 3.525560 3.114111 2.315035 3.504075 1.768722 2.230823 2.326564 0.985652 1.572948 0.000000 7.103609 3.400124 3.322785 6.542575 5.953101 7.021112 6.494631 7.438361 7.939700 2.742261 3.325163 2.834469 1.865761 3.517616 4.310407 5.367168 4.854552 4.775382 3.987934 6.437227 6.643368 6.454106 5.508599 4.670908 5.475323 5.847391 6.378381 6.079833 4.579348 4.555289 5.155722 2.768413 2.796441 1.895809 4.686648 5.029536 3.879838 0.000000 7.727107 2.424547 3.802867 6.353723 5.774336 6.830249 6.348311 7.233051 7.740573 1.779554 2.432775 3.384422 2.460103 3.159739 3.870091 5.491228 5.271912 5.230648 4.389323 6.518728 6.628275 6.454647 5.458280 4.540103 5.734921 5.372787 5.966523 5.691576 3.851747 3.988851 4.446181 2.993719 2.778102 2.314112 4.509562 4.921781 3.835968 0.985056 0.000000 7.673858 3.789330 3.769526 7.292597 6.629728 7.978730 7.455609 8.156386 8.900280 3.290463 3.882082 3.424192 2.473414 4.463724 5.229869 6.263658 5.603310 5.544642 4.726381 7.293656 7.552112 7.281736 6.443133 5.616554 6.288182 6.726123 7.298892 6.926287 5.173028 5.125955 5.849589 3.516827 3.688447 2.571388 5.211093 5.401796 4.448813 0.963341 1.567806 0.000000 2.728688 6.902083 3.350173 6.355336 6.401062 4.732110 3.980059 7.239872 5.362132 6.134063 6.476206 2.711686 3.396675 3.993839 4.632230 1.955103 2.537439 1.514283 2.912529 4.219892 4.261342 4.964300 2.869153 3.023336 3.106504 5.824101 5.617975 5.995464 7.014366 6.870505 6.934273 3.921429 3.739973 4.125758 6.409592 7.069507 5.544919 4.857217 5.323659 5.611180 0.000000 1.747443 7.796274 3.715960 7.168468 7.241534 5.412167 4.659649 8.020481 5.938883 7.050287 7.429427 3.236574 4.033433 4.965943 5.599413 2.605421 3.150495 2.150463 3.661002 4.857238 4.921368 5.670007 3.573533 3.876067 3.747465 6.744625 6.480924 6.893658 7.991534 7.829747 7.912891 4.788190 4.689062 4.940918 7.282983 7.901522 6.408076 5.606186 6.149206 6.283319 0.981513 0.000000 0.962886 10.071292 5.394727 9.123071 9.197391 7.514130 6.840988 9.892932 7.902798 9.330591 9.739999 5.121124 5.935083 7.390129 8.013194 4.934839 4.897133 4.116620 5.529261 6.653773 6.851897 7.505799 5.900381 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2.616128 4.284797 5.052615 4.830683 4.554700 4.111854 5.950097 5.404567 1.916662 2.130668 3.785246 3.358224 0.973978 1.578368 3.925015 4.667461 4.576511 4.041213 5.042978 4.819698 5.026811 3.503557 2.534097 4.694527 3.193828 3.619451 3.803589 2.995352 3.400272 2.991042 3.051741 2.123567 3.161413 4.324904 5.130290 3.824538 3.162787 2.584391 4.047181 4.656736 5.608646 8.013078 4.248839 7.851001 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:-5.8302,-.2266,-.5794;2.4669,3.495,1.9511;-2.8036,3.2497,.8736;2.5363,-2.4939,-1.287;2.7867,-1.6555,-1.733;-.141,-3.0335,1.8167;-.7875,-2.3076,2.0393;3.1379,-3.1793,-1.5983;-.3691,-3.8005,2.3526;2.0964,2.9077,1.2835;2.8211,2.2911,1.0013;-2.3543,2.6228,.2991;-1.5053,3.0279,.0415;.575,.5604,1.2241;1.2431,-.1637,1.3201;-2.3532,-.6911,1.5104;-1.4458,-.8584,-1.7304;-2.1978,-.5426,-1.1023;-.7652,-.1231,-1.7504;-.2169,-2.8507,-.9085;-.2408,-3.0361,.0588;.7262,-2.8374,-1.1629;-1.6358,-.8826,2.1366;-.9672,-.1947,1.9633;-.9609,-1.73,-1.3658;2.2388,-1.5569,1.3638;1.6274,-2.1818,1.7954;2.446,-1.9734,.5066;3.7684,.95,.549;3.6799,.6592,-.3753;3.6716,.1515,1.0867;.4364,.9395,-1.3997;.4964,.7909,-.4121;.2751,1.9011,-1.4642;2.9415,.0935,-2.0675;3.3278,.4122,-2.8908;2.0362,.4765,-1.9953;.1768,3.565,-.5612;.9103,3.4913,.0922;.2582,4.427,-.9835;-3.1594,.0647,-.1025;-4.1192,-.0263,-.2861;-6.2847,-.1701,-1.4263;-2.96,1.0207,.0323;-6.4719,-.5614,.0559;.9847,1.3731,1.5709; 0.3291664 0.2309681 0.1817883 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= 4.95D-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= 908 908 908 908 908 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56745449852 -1147.59740696596 -0.029952467445 -1147.59754891347 -0.000141947503 -1147.59762591571 -0.000077002243 -1147.59763996523 -0.000014049523 -1147.59764051456 -0.000000549332 -1147.59764058172 -0.000000067155 -1147.59764058882 -0.000000007106 -1147.59764058891 -0.000000000082 -1147.59764059 9 1.143746103874e+03 -5.634505593658e+03 1.874154590230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413740208 LenY= 1412829138 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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4.69264 4.69714 4.70556 4.71747 4.73023 4.74328 4.74950 4.76644 4.77155 4.77374 4.77662 4.79317 4.80697 4.83127 4.83606 4.85392 4.87556 4.92121 4.95621 4.96947 4.97598 4.98537 5.00750 5.01825 5.02291 5.03445 5.04130 5.04412 5.04441 5.05463 5.07131 5.07341 5.08617 5.09261 5.10055 5.10765 5.11186 5.11424 5.11869 5.12810 5.13158 5.13936 5.14402 5.14626 5.15367 5.15634 5.15952 5.16639 5.17484 5.18039 5.20000 5.20626 5.21327 5.21751 5.22567 5.22916 5.23417 5.24189 5.24768 5.25808 5.26054 5.26948 5.27888 5.28473 5.28835 5.29441 5.29645 5.30854 5.31458 5.31761 5.32864 5.33691 5.34106 5.34387 5.34780 5.35259 5.35562 5.37399 5.37755 5.38279 5.38355 5.39129 5.39911 5.40705 5.40858 5.41123 5.43517 5.43862 5.44089 5.44739 5.45029 5.45435 5.45835 5.46020 5.46306 5.46586 5.47477 5.47873 5.48229 5.49326 5.49416 5.50022 5.50097 5.51291 5.52479 5.52903 5.54910 5.55133 5.55829 5.56981 5.57676 5.58675 5.59825 5.61612 5.62330 5.62379 5.63923 5.64585 5.65236 5.65543 5.66329 5.67002 5.67871 5.68548 5.70239 5.70994 5.71612 5.71956 5.73127 5.77214 5.78352 5.80384 5.81645 5.83865 5.89687 6.54970 6.68048 6.80811 6.82177 6.83215 6.83346 6.84674 6.85536 6.86063 6.87752 6.88135 6.88331 6.89539 6.89973 6.90183 6.90432 6.90775 6.91989 6.92456 6.93550 6.94525 6.95389 6.96837 6.98038 6.98483 6.99256 7.00714 7.01869 7.03137 7.04653 7.07681 14.20942 14.22342 14.23917 14.24283 14.24737 14.25071 14.25374 14.25950 14.25993 14.27066 14.27282 14.28096 14.28536 14.28907 14.29570 14.29993 14.30355 14.30551 14.31094 14.31237 14.31538 14.32222 14.32638 14.32956 14.33177 14.34370 14.34491 14.34774 14.35059 14.35784 14.36178 14.36817 14.37153 14.37697 14.37877 14.38953 14.39333 14.39706 14.39972 14.41828 14.42196 14.42382 14.44151 14.45072 14.45953 14.54859 14.55046 14.55403 14.55884 14.56200 14.56769 14.57257 14.57645 14.58263 14.58631 14.58979 14.59274 14.60129 14.61946 14.67880 14.80429 14.91711 14.91906 14.92246 14.92604 14.93015 14.93452 14.94013 14.94494 14.96673 14.97220 14.97248 14.99208 15.00084 15.02138 49.85793 49.87966 49.88616 49.90316 49.91047 49.91785 49.93571 49.93986 49.94108 49.95601 49.96112 49.96730 49.97251 49.99298 50.01382 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 -0.504127 0.266211 0.242480 -0.668646 0.388344 -0.742914 0.472084 0.279743 0.284864 -0.728362 0.467596 -0.631626 0.392078 -0.724812 0.447135 0.330777 -0.775279 0.555257 0.471966 -0.698996 0.392648 0.348772 -0.675435 0.336799 0.605497 -0.644607 0.300910 0.336645 -0.549777 0.316291 0.246410 -0.929163 0.576802 0.351327 -0.695479 0.285079 0.421332 -0.677066 0.409236 0.275717 -0.879080 0.486325 0.249472 0.444149 0.247008 0.296414 1.00000 -2.0919 2.5829 -2.6148 4.2290 -27.3590 -49.8424 -80.9695 -1.4817 -6.0134 -0.6341 25.3646 2.8812 -28.2459 -1.4817 -6.0134 -0.6341 -330.4936 77.0533 -27.4708 39.3938 -34.0803 -72.5773 37.2939 9.8414 34.7335 22.9491 -1248.0772 -1511.1719 -1027.0777 81.4487 71.8330 -60.9616 -77.4250 -46.2328 -24.6643 -828.7434 -568.0088 -398.1807 111.7156 -73.7255 26.8393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 07-Nov-2024 0 Single Point 14H2OH3O CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5976406 RMSD=6.857e-09 Dipole=-0.7793073,1.0603674,-1.0181495 Quadrupole=18.8025298,2.250223,-21.0527529,-1.6517463,-4.2889421,0.0145449 PG=C01 [X(H31O15)] 0 -5.8268669132 -0.0042046766 -0.6085694097 0 2.5875967978 3.3723344154 2.0165775706 0 -2.6823321965 3.3371068662 0.9093279063 0 2.4542083187 -2.5685813488 -1.3068932902 0 2.7378069899 -1.7337768476 -1.7394982087 0 -0.2582623612 -3.0528791251 1.7753570817 0 -0.8788142621 -2.3068426904 2.0051015344 0 3.0318184522 -3.2711773771 -1.624962663 0 -0.5174781583 -3.8184334647 2.2989976149 0 2.1994405509 2.808605037 1.3388048231 0 2.9024899963 2.1697323209 1.0513473779 0 -2.2532213356 2.7022230136 0.3281270175 0 -1.3884590011 3.0793492667 0.0806289529 0 0.592911636 0.5201388236 1.237982791 0 1.2333406261 -0.2293745637 1.3269737355 0 -2.3809302458 -0.6262632413 1.4916304339 0 -1.4623825793 -0.7810297871 -1.7466244466 0 -2.2057585118 -0.446591074 -1.1178753709 0 -0.7550705529 -0.0711004698 -1.7526321663 0 -0.3123261889 -2.828832505 -0.9472703882 0 -0.3484251524 -3.026913574 0.0170830725 0 0.6319991703 -2.846734768 -1.1967909478 0 -1.6745731829 -0.8529768121 2.1186236325 0 -0.9800852555 -0.1878939082 1.9585919263 0 -1.0119454433 -1.6750105083 -1.3922001862 0 2.1768118367 -1.6589034563 1.3556098526 0 1.5403712371 -2.2668318608 1.7751291552 0 2.3732741409 -2.0705900385 0.4935782114 0 3.802150105 0.8010984976 0.584571981 0 3.7081926619 0.5269068977 -0.3442587996 0 3.6731044045 -0.0007755647 1.1102357007 0 0.4829178217 0.9412702532 -1.3807131848 0 0.5318669092 0.7766119726 -0.3950222264 0 0.3574732946 1.9089586281 -1.4322445978 0 2.9587932093 0.0128977392 -2.0480944371 0 3.3610646794 0.3287670367 -2.8647236971 0 2.0678353009 0.428034819 -1.9748537577 0 0.3155693676 3.5624723038 -0.5058380638 0 1.0421903644 3.4524782845 0.1501032415 0 0.4309567716 4.4267813825 -0.9153279601 0 -3.1497701046 0.1815537324 -0.1142171054 0 -4.1113142511 0.1286312099 -0.3039535138 0 -6.2743191153 0.0810846493 -1.4568983883 0 -2.9161281304 1.1275212292 0.0352562839 0 -6.4839450509 -0.3240658956 0.0185554589 0 1.0303543503 1.3121511784 1.5985284533