Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF46 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9575,-3.9075,-1.1082;-1.2179,4.593,-.083;-3.6561,-.6021,1.174;3.5015,.2457,1.1126;3.3798,.4945,.1562;.0499,-3.9599,1.3488;.6753,-3.2134,1.3669;4.4328,.0457,1.2362;.5082,-4.7183,1.7149;-1.243,3.6423,.0489;-.8149,3.4632,.9136;-3.0277,-.2452,.5405;-3.3413,.6729,.3073;-.454,.3099,1.1446;-.3853,1.0649,1.7636;2.2622,-1.1712,1.1277;-.5102,-.5361,-2.7022;-1.4011,-1.0472,-2.2529;-.3579,.3458,-2.2622;1.4329,-1.9507,-1.8126;1.2099,-2.8747,-1.9691;1.4567,-1.8476,-.8316;1.4321,-1.62,.8815;.7297,-.9668,1.0854;.2928,-1.1036,-2.4421;2.5467,2.4636,2.4168;3.1666,3.1747,2.2468;2.9229,1.654,2.0124;-.0307,2.7352,2.3293;-.3203,2.9769,3.2129;.9682,2.703,2.3569;.1764,1.4791,-1.1865;-.0225,1.045,-.3211;-.2236,2.3598,-1.1087;2.9531,.9052,-1.3646;2.0439,1.2504,-1.3892;2.9726,.1732,-1.9876;-3.6416,2.2315,.0266;-2.858,2.8129,.0076;-4.2065,2.4895,-.7039;-2.3339,-1.7305,-1.6729;-1.9293,-2.5983,-1.4025;-.6286,-4.0111,-.182;-2.6814,-1.2794,-.8758;-1.3334,-4.751,-1.3688;-1.4,.054,1.0754; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521550/Gau-2846994.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521550/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF46/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 CONF46 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 11 12 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 22 23 26 26 26 29 29 32 32 32 35 35 38 38 41 41 42 43 45 10 12 5 8 16 28 35 7 9 43 23 11 39 29 13 44 46 38 15 24 33 46 29 23 18 19 25 41 32 21 22 25 23 24 27 28 31 30 31 33 34 36 36 37 39 40 42 44 1.6568 0.9884 0.9596 0.9602 0.961 0.9956 0.9605 1.8824 1.7686 1.6321 0.974 0.9587 1.6752 1.8296 0.9813 1.8159 1.7746 0.9978 1.7875 1.7392 1.6119 0.9788 1.7419 1.6955 0.9825 1.7988 0.9752 1.1211 0.9972 1.0171 1.2936 1.6514 0.9633 0.9867 1.5536 1.7283 0.9807 0.9586 0.98 1.5977 0.9607 0.9998 0.9884 0.9704 1.8924 0.9728 0.9614 0.976 0.9588 0.9949 0.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 9 6 2 2 11 3 3 3 13 13 44 15 15 15 24 24 33 14 4 18 18 19 17 21 21 22 7 7 7 16 16 22 27 27 28 11 11 11 15 15 30 19 19 19 33 33 34 5 5 36 32 13 13 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 38 38 38 41 41 41 43 45 45 8 16 28 16 28 28 9 43 43 23 11 39 39 13 44 46 44 46 46 24 33 46 33 46 46 29 23 19 25 25 32 22 25 25 16 22 24 22 24 24 28 31 31 15 30 31 30 31 31 33 34 36 34 36 36 36 37 37 35 39 40 40 42 44 44 116.3907 114.6214 107.0239 107.1036 96.6264 104.4605 118.7277 114.675 112.326 106.994 107.4842 121.2282 158.1516 106.8765 118.1865 108.9497 106.8708 115.7306 118.2379 114.0796 101.9861 99.3184 122.6321 101.2095 108.2337 96.6326 117.4566 107.2804 158.2852 154.7906 110.3432 105.6969 105.0689 160.6884 105.4992 106.698 111.3237 133.3124 98.8704 103.2145 107.3812 104.5116 107.6983 106.9452 121.4032 119.1747 92.4597 119.8219 118.4675 117.6057 100.1199 106.4983 101.759 122.8017 99.5888 104.2117 103.8417 121.6715 110.9261 114.0128 105.8322 164.258 115.46 120.1774 107.3247 106.8212 112.1743 108.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 12 17 20 14 17 4 26 14 10 1 1 12 12 4 10 12 17 20 14 17 4 26 14 10 1 1 12 12 5 11 13 18 22 24 25 28 31 33 39 42 43 44 46 5 11 13 18 22 24 25 28 31 33 39 42 43 44 46 35 29 38 41 23 23 20 26 29 32 38 41 6 41 14 35 29 38 41 23 23 20 26 29 32 38 41 6 41 14 1 1 5 2 1 1 1 3 1 1 1 4 2 4 1 1 1 5 2 1 1 1 3 1 1 1 4 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.1053 172.537 182.921 179.3181 178.1816 175.7985 176.8411 174.2179 179.6347 171.1327 171.494 172.5465 170.2056 177.6891 173.6038 178.9602 184.2946 186.1704 182.6545 168.7923 188.5801 185.8214 176.3627 176.7012 175.9017 170.6432 184.8727 186.1126 165.3013 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 42 42 45 45 43 43 45 45 5 5 8 8 16 16 8 8 16 16 28 28 5 8 28 9 43 6 6 6 2 2 2 39 39 39 2 2 11 11 3 3 3 13 13 13 44 44 44 3 3 44 44 46 46 3 3 13 13 46 46 24 33 46 15 15 15 33 33 33 46 46 46 15 15 15 24 24 24 46 46 46 14 14 14 4 4 4 18 18 19 19 19 19 25 25 18 25 17 17 17 21 21 21 25 25 25 27 27 27 28 28 28 19 33 34 5 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 26 26 26 26 26 26 32 32 32 35 35 6 6 6 6 41 41 41 41 26 26 26 26 26 26 35 35 35 35 35 35 16 16 16 7 7 23 23 23 29 29 29 29 29 29 38 38 38 38 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 41 41 41 41 41 41 15 15 15 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 29 29 29 23 23 23 20 20 20 20 41 41 41 41 19 19 32 32 32 23 23 23 23 23 23 29 29 29 29 29 29 36 36 36 36 36 7 9 7 9 18 44 18 44 27 31 27 31 27 31 36 37 36 37 36 37 23 23 23 23 23 16 22 24 15 30 31 15 30 31 13 40 13 40 15 24 33 15 24 33 15 24 33 39 40 39 40 39 40 18 42 18 42 18 42 29 29 29 7 16 22 7 16 22 7 16 22 19 34 36 19 34 36 19 34 36 11 30 31 7 22 24 21 22 21 22 42 44 42 44 32 32 33 34 36 7 16 24 7 16 24 11 15 30 11 15 30 35 35 35 32 32 -68.5435 169.5843 159.0423 37.1701 100.7696 -18.0565 -129.164 112.0099 -68.7871 70.6982 47.5416 -172.9731 -171.2177 -31.7324 -169.7365 72.6082 67.3115 -50.3437 -46.4084 -164.0637 -37.4591 -151.1193 71.1718 154.4765 22.8213 -170.6848 -46.4452 64.2074 -175.9476 62.2057 -75.7273 51.8519 -69.9947 152.0723 -178.7795 45.4711 -55.9157 168.3349 -68.2852 84.0498 -173.7115 49.2192 -158.4458 -56.2071 164.9786 -42.6864 59.5524 136.5404 -92.702 -90.4089 40.3487 13.454 144.2117 -174.4305 -59.5278 58.6237 173.5264 -47.073 67.8297 100.4116 -5.0574 -117.6465 117.2771 -27.9948 -139.3689 -137.1966 77.5315 -33.8427 -25.8203 -171.0922 77.5337 -164.303 -36.5181 92.3203 70.1689 -162.0463 -33.2079 -51.3173 76.4676 -154.694 45.5323 171.2768 -73.9601 -176.4852 62.3725 -51.8366 48.4249 -64.7844 162.8339 49.6245 -123.7079 -5.8568 -11.9505 105.9006 86.4618 -27.0319 -45.9563 -161.5826 60.4829 -10.8136 130.5418 -117.6465 104.0584 -114.5862 -2.7745 51.4507 148.0662 -90.479 -86.1212 10.4942 131.949 -71.4509 33.2925 149.9785 -52.2589 71.8863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1469.7780175433 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.31D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 28 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00114 0.00207 0.00258 0.00299 0.00319 0.00333 0.00382 0.00440 0.00469 0.00480 0.00545 0.00596 0.00647 0.00754 0.00825 0.00860 0.00920 0.01081 0.01234 0.01419 0.01554 0.01620 0.01656 0.01748 0.01872 0.02002 0.02077 0.02134 0.02349 0.02518 0.02666 0.02790 0.02969 0.03175 0.03220 0.03288 0.03498 0.03656 0.03840 0.03907 0.04026 0.04194 0.04264 0.04340 0.04484 0.04806 0.05060 0.05168 0.05341 0.05381 0.05593 0.05654 0.05740 0.05781 0.05854 0.05957 0.06060 0.06203 0.06311 0.06327 0.06450 0.06605 0.06859 0.06908 0.07055 0.07157 0.07266 0.07583 0.07610 0.07824 0.07870 0.08049 0.08279 0.08394 0.08472 0.08660 0.08757 0.09024 0.09104 0.09441 0.09830 0.09947 0.10180 0.10471 0.11228 0.11284 0.11614 0.11863 0.12024 0.12259 0.12845 0.13613 0.13929 0.14043 0.14471 0.14619 0.15587 0.15995 0.17988 0.28281 0.29667 0.40859 0.43102 0.43905 0.45011 0.46161 0.46518 0.47052 0.47539 0.48066 0.48162 0.48663 0.48932 0.49742 0.50243 0.50631 0.51349 0.51958 0.52055 0.52864 0.53423 0.55152 0.55307 0.55358 0.55397 0.55484 0.55584 0.55766 0.55818 0.55997 0.58607 -1.75679343e-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 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.45806 1.86789 1.82048 1.82056 1.82071 1.87856 1.82086 3.52903 3.38779 3.17208 1.84744 1.81674 3.23479 3.44301 1.85897 3.48436 3.38396 1.86985 3.46853 3.38552 3.20142 1.84939 3.35952 3.27887 1.85419 3.46690 1.84737 2.00424 1.89526 1.94560 2.69812 3.09596 1.84300 1.86590 2.88144 3.33522 1.85366 1.81716 1.85413 3.12736 1.82080 1.87953 1.86722 1.84179 3.60954 1.84185 1.82464 1.84607 1.81733 1.85362 1.84772 1.94043 2.05895 1.87093 1.87491 1.65028 1.85369 2.10997 2.03258 1.88645 1.88484 1.97002 2.27133 2.71566 1.86695 2.10517 1.97419 1.87451 2.06482 2.13223 1.87847 1.73579 1.74062 2.12901 1.78157 1.88596 1.63984 2.05182 1.92776 2.72678 2.73544 1.92098 1.80842 1.82976 2.77214 1.82282 1.80657 1.95636 2.31348 1.63473 1.85986 1.88881 1.83747 1.89789 1.87289 2.18819 2.18825 1.62120 2.11796 1.97951 2.09217 1.75590 1.86354 1.78670 2.14054 1.67481 1.81132 1.85558 2.15302 1.94556 2.03413 1.85331 2.85327 2.15649 2.22098 1.88157 1.88834 1.98585 1.90445 2.98978 2.86648 2.89411 3.23056 3.08366 3.04446 3.03593 3.05279 3.01547 3.13116 2.91491 2.91431 2.86678 2.96443 3.08028 2.96022 3.11573 3.12628 3.31101 3.19732 2.93096 3.27074 3.21769 3.15183 3.09078 3.11699 2.89659 3.24401 3.37616 2.85125 -1.33893 2.47419 2.60211 0.13205 1.92354 -0.16927 -2.08852 2.10185 -1.50321 1.32183 0.58255 -2.87560 3.04476 -0.41339 -2.87908 1.33074 1.24350 -0.82987 -0.64493 -2.71830 -0.60479 -2.58461 1.29236 3.13727 0.50588 -2.84844 -0.77230 1.16133 -3.11246 0.97529 -1.35872 0.72898 -1.46645 2.48272 -2.87219 0.12530 -0.58513 2.41236 -1.00762 1.65492 -2.87958 1.03863 -2.58202 -0.83333 2.93303 -0.68762 1.06107 2.06519 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0.00002 0.00009 0.00007 -0.00027 -0.00020 -0.00011 0.00099 -0.00015 0.00095 -0.00035 0.00075 -0.00022 0.00038 -0.00010 0.00050 -0.00008 0.00052 0.00039 0.00040 0.00006 -0.00042 -0.00027 -0.00035 -0.00024 -0.00009 -0.00016 0.00005 0.00020 0.00013 -0.00009 -0.00014 -0.00016 0.00002 -0.00003 -0.00005 -0.00008 -0.00012 -0.00014 -0.00027 -0.00006 -0.00000 0.00068 0.00065 0.00057 -0.00006 0.00005 -0.00016 -0.00004 -0.00002 0.00038 -0.00022 0.00018 -0.00070 -0.00056 0.00066 0.00084 0.00079 0.00044 0.00041 0.00039 0.00024 0.00020 0.00019 0.00042 0.00048 0.00051 0.00018 0.00024 0.00027 -0.00031 -0.00039 -0.00038 0.00068 0.00072 3.45826 1.86784 1.82048 1.82056 1.82070 1.87858 1.82086 3.52920 3.38760 3.17197 1.84743 1.81673 3.23508 3.44288 1.85900 3.48386 3.38376 1.86987 3.46816 3.38521 3.20113 1.84941 3.35906 3.27861 1.85424 3.46680 1.84735 2.00411 1.89524 1.94578 2.69830 3.09612 1.84298 1.86587 2.88090 3.33551 1.85370 1.81714 1.85414 3.12693 1.82081 1.87959 1.86727 1.84183 3.60893 1.84189 1.82466 1.84606 1.81730 1.85357 1.84772 1.94040 2.05895 1.87090 1.87484 1.65031 1.85351 2.11003 2.03257 1.88658 1.88490 1.97006 2.27126 2.71559 1.86693 2.10525 1.97425 1.87442 2.06505 2.13240 1.87822 1.73585 1.74043 2.12889 1.78175 1.88581 1.63976 2.05184 1.92804 2.72666 2.73540 1.92089 1.80838 1.82964 2.77222 1.82280 1.80646 1.95626 2.31339 1.63477 1.85988 1.88884 1.83743 1.89796 1.87303 2.18819 2.18813 1.62124 2.11807 1.97922 2.09224 1.75606 1.86347 1.78659 2.14056 1.67484 1.81124 1.85571 2.15301 1.94536 2.03433 1.85320 2.85357 2.15606 2.22095 1.88182 1.88875 1.98591 1.90452 2.99000 2.86621 2.89410 3.23066 3.08365 3.04439 3.03583 3.05292 3.01538 3.13132 2.91521 2.91398 2.86655 2.96439 3.08037 2.96023 3.11565 3.12611 3.31109 3.19751 2.93108 3.27046 3.21726 3.15146 3.09081 3.11728 2.89623 3.24394 3.37575 2.85113 -1.33896 2.47403 2.60216 0.13196 1.92367 -0.16937 -2.08832 2.10182 -1.50351 1.32184 0.58207 -2.87576 3.04440 -0.41344 -2.87931 1.33062 1.24314 -0.83012 -0.64545 -2.71871 -0.60527 -2.58504 1.29172 3.13712 0.50573 -2.84831 -0.77214 1.16158 -3.11220 0.97542 -1.35833 0.72897 -1.46660 2.48285 -2.87224 0.12429 -0.58503 2.41150 -1.00725 1.65495 -2.87947 1.03898 -2.58200 -0.83324 2.93309 -0.68789 1.06087 2.06509 -0.87624 -1.90688 1.43498 -0.15297 -3.09429 3.02233 -1.20686 0.88918 2.94317 -0.88062 1.17337 1.58902 -0.20028 -2.23326 2.09591 -0.50559 -2.47525 -2.36240 1.31928 -0.65038 -0.38738 -2.98888 1.32464 -2.78478 -0.55506 1.75043 1.33121 -2.72225 -0.41676 -0.78748 1.44224 -2.53545 0.86723 3.11943 -1.13046 2.93828 0.96300 -1.06411 0.65799 -1.26681 2.63861 0.71381 -2.18071 -0.09995 -0.26916 1.81159 1.65808 -0.27656 -1.01124 -3.02648 0.87708 0.05235 2.45317 -1.83991 1.97095 -1.91141 0.07869 1.26294 2.93474 -1.16555 -1.54628 0.12552 2.30842 -1.31717 0.51139 2.59416 -1.01097 1.22133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001638 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.354151e-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 11 12 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 22 23 26 26 26 29 29 32 32 32 35 35 38 38 41 41 42 43 45 10 12 5 8 16 28 35 7 9 43 23 11 39 29 13 44 46 38 15 24 33 46 29 23 18 19 25 41 32 21 22 25 23 24 27 28 31 30 31 33 34 36 36 37 39 40 42 44 1.8299 0.9884 0.9634 0.9634 0.9635 0.9941 0.9636 1.8675 1.7927 1.6786 0.9776 0.9614 1.7118 1.822 0.9837 1.8438 1.7907 0.9895 1.8355 1.7915 1.6941 0.9787 1.7778 1.7351 0.9812 1.8346 0.9776 1.0606 1.0029 1.0296 1.4278 1.6383 0.9753 0.9874 1.5248 1.7649 0.9809 0.9616 0.9812 1.6549 0.9635 0.9946 0.9881 0.9746 1.9101 0.9747 0.9656 0.9769 0.9617 0.9809 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 7 7 9 6 2 2 11 3 3 3 13 13 44 15 15 15 24 24 33 14 4 18 18 19 17 21 21 22 7 7 7 16 16 22 27 27 28 11 11 11 15 15 30 19 19 19 33 33 34 5 5 36 32 13 13 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 38 38 38 41 41 41 43 45 45 8 16 28 16 28 28 9 43 43 23 11 39 39 13 44 46 44 46 46 24 33 46 33 46 46 29 23 19 25 25 32 22 25 25 16 22 24 22 24 24 28 31 31 15 30 31 30 31 31 33 34 36 34 36 36 36 37 37 35 39 40 40 42 44 44 111.1784 117.9692 107.1966 107.4246 94.5543 106.2085 120.8922 116.4584 108.0855 107.9936 112.8736 130.1378 155.596 106.9683 120.6172 113.113 107.4013 118.3057 122.1679 107.6282 99.4536 99.7304 121.9834 102.0762 108.0577 93.956 117.5604 110.4525 156.2332 156.7289 110.064 103.6146 104.8376 158.832 104.4401 103.5091 112.0909 132.5527 93.663 106.5621 108.2211 105.279 108.7411 107.3089 125.3741 125.3776 92.8876 121.3502 113.4173 119.8727 100.6058 106.7727 102.3706 122.6438 95.9594 103.7808 106.3167 123.3588 111.4722 116.5473 106.1869 163.4801 123.558 127.2526 107.8062 108.1937 113.7811 109.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 12 17 20 14 17 4 26 14 10 1 1 12 12 4 10 12 17 20 14 17 4 26 14 10 1 1 12 5 11 13 18 22 24 25 28 31 33 39 42 43 44 46 5 11 13 18 22 24 25 28 31 33 39 42 43 44 35 29 38 41 23 23 20 26 29 32 38 41 6 41 14 35 29 38 41 23 23 20 26 29 32 38 41 6 41 1 1 5 2 1 1 1 3 1 1 1 4 2 4 1 1 1 5 2 1 1 1 3 1 1 1 4 2 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 -2 171.3017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.2374 165.8203 185.0977 176.6806 174.4347 173.946 174.9121 172.7736 179.4024 167.0119 166.9775 164.2544 169.8495 176.4871 169.6082 178.5179 179.1226 189.7067 183.193 167.9317 187.3995 184.36 180.5868 177.0888 178.5902 165.9625 185.8682 193.44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 42 42 45 45 43 43 45 45 5 5 8 8 16 16 8 8 16 16 28 28 5 8 28 9 43 6 6 6 2 2 2 39 39 39 2 2 11 11 3 3 3 13 13 13 44 44 44 3 3 44 44 46 46 3 3 13 13 46 46 24 33 46 15 15 15 33 33 33 46 46 46 15 15 15 24 24 24 46 46 46 14 14 14 4 4 4 18 18 19 19 19 19 25 25 18 25 17 17 17 21 21 21 25 25 25 27 27 27 28 28 28 19 33 34 5 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 26 26 26 26 26 26 32 32 32 35 6 6 6 6 41 41 41 41 26 26 26 26 26 26 35 35 35 35 35 35 16 16 16 7 7 23 23 23 29 29 29 29 29 29 38 38 38 38 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 41 41 41 41 41 41 15 15 15 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 29 29 29 23 23 23 20 20 20 20 41 41 41 41 19 19 32 32 32 23 23 23 23 23 23 29 29 29 29 29 29 36 36 36 36 7 9 7 9 18 44 18 44 27 31 27 31 27 31 36 37 36 37 36 37 23 23 23 23 23 16 22 24 15 30 31 15 30 31 13 40 13 40 15 24 33 15 24 33 15 24 33 39 40 39 40 39 40 18 42 18 42 18 42 29 29 29 7 16 22 7 16 22 7 16 22 19 34 36 19 34 36 19 34 36 11 30 31 7 22 24 21 22 21 22 42 44 42 44 32 32 33 34 36 7 16 24 7 16 24 11 15 30 11 15 30 35 35 35 32 -76.7153 141.7606 149.0901 7.566 110.2109 -9.6982 -119.6636 120.4273 -86.1275 75.7353 33.3775 -164.7597 174.4517 -23.6854 -164.9591 76.2456 71.2471 -47.5483 -36.9516 -155.7469 -34.6517 -148.0873 74.0466 179.7526 28.9849 -163.2033 -44.2495 66.5393 -178.3309 55.8802 -77.8489 41.7673 -84.0215 142.2493 -164.5642 7.1794 -33.5255 138.2181 -57.7326 94.8197 -164.988 59.5091 -147.9386 -47.7463 168.0501 -39.3977 60.7947 118.3269 -50.2616 -109.2477 82.1638 -8.7443 -177.3327 173.1793 -69.1701 50.952 168.6027 -50.451 67.1996 91.022 -11.498 -127.96 120.1112 -28.9527 -141.8015 -135.342 75.5941 -37.2547 -22.1982 -171.2621 75.8891 -159.5512 -31.7946 100.3014 76.2716 -155.9719 -23.8758 -45.1152 82.6414 -145.2626 49.7043 178.7338 -64.7704 168.312 55.1389 -61.0016 37.7039 -72.586 151.1906 40.9007 -124.944 -5.7485 -15.4092 103.7863 95.041 -15.8137 -57.9774 -173.4525 50.2073 2.9738 140.5332 -105.4417 112.9136 -109.5271 4.498 72.3368 168.1206 -66.8103 -88.6057 7.1781 132.2472 -75.4504 29.3228 148.656 -57.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0489828132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9575,-3.9075,-1.1082;-1.2179,4.593,-.083;-3.6561,-.6021,1.174;3.5015,.2457,1.1126;3.3798,.4945,.1562;.0499,-3.9599,1.3488;.6753,-3.2134,1.3669;4.4328,.0457,1.2362;.5082,-4.7183,1.7149;-1.243,3.6423,.0489;-.8149,3.4632,.9136;-3.0277,-.2452,.5405;-3.3413,.6729,.3073;-.4539,.3098,1.1446;-.3853,1.0649,1.7636;2.2621,-1.1712,1.1277;-.5102,-.5361,-2.7022;-1.4011,-1.0472,-2.2529;-.3579,.3458,-2.2622;1.4329,-1.9507,-1.8126;1.2099,-2.8747,-1.9691;1.4567,-1.8476,-.8316;1.4321,-1.62,.8815;.7297,-.9668,1.0854;.2928,-1.1035,-2.4421;2.5467,2.4636,2.4168;3.1666,3.1747,2.2468;2.9229,1.654,2.0124;-.0307,2.7352,2.3293;-.3203,2.9768,3.2129;.9682,2.703,2.3568;.1763,1.4791,-1.1865;-.0225,1.045,-.3211;-.2236,2.3598,-1.1087;2.9531,.9052,-1.3646;2.0439,1.2504,-1.3892;2.9726,.1732,-1.9876;-3.6416,2.2315,.0266;-2.858,2.8129,.0076;-4.2065,2.4895,-.7039;-2.3339,-1.7305,-1.6729;-1.9293,-2.5983,-1.4025;-.6286,-4.0111,-.182;-2.6814,-1.2794,-.8757;-1.3334,-4.751,-1.3688;-1.4,.054,1.0754; 0.000000 8.566088 0.000000 4.839107 5.874854 0.000000 6.485624 6.526971 7.207880 0.000000 6.307867 6.163933 7.193253 0.995644 0.000000 2.656066 8.764163 5.004068 5.445730 5.687928 0.000000 3.045338 8.162502 5.061323 4.474075 4.746488 0.973994 0.000000 7.083767 7.372136 8.115047 0.960526 1.573670 5.938643 4.975757 0.000000 3.282701 9.639109 5.880267 5.827790 6.152151 0.958737 1.553606 6.190902 0.000000 7.643262 0.960193 5.010315 5.931140 5.593791 7.820159 7.239957 6.823449 8.702942 0.000000 7.644286 1.559508 4.966571 5.387292 5.194428 7.485997 6.855860 6.270654 8.326417 0.981325 0.000000 4.518423 5.203143 0.961038 6.572513 6.461494 4.891222 4.817113 7.498474 5.821513 4.305724 4.334513 0.000000 5.354040 4.475321 1.573486 6.903188 6.725149 5.835064 5.688439 7.854431 6.772344 3.645083 3.812620 0.997828 0.000000 4.807792 4.520630 3.329618 3.956072 3.963431 4.304268 3.706456 4.894731 5.151039 3.595566 3.182321 2.701308 3.028111 0.000000 5.770602 4.068253 3.718140 4.025199 4.133450 5.060699 4.425622 4.952895 5.852017 3.212256 2.580471 3.192875 3.318465 0.978787 0.000000 4.780491 6.841218 5.945744 1.882433 2.228769 3.566515 2.597346 2.490845 4.000397 6.051361 5.566966 5.402247 5.955814 3.093682 3.523287 0.000000 3.755967 5.802518 4.992641 5.590818 4.936109 5.333592 5.013100 6.346861 6.167600 5.056140 5.400105 4.115547 4.305077 3.939140 4.745804 4.770467 0.000000 3.112613 6.046030 4.126382 6.085515 5.571213 4.854062 4.701803 6.884979 5.732920 5.226341 5.542028 3.330487 3.643821 3.779135 4.650328 4.986321 1.121106 0.000000 4.447624 4.850537 4.856324 5.127756 4.454391 5.634229 5.187045 5.939654 6.497100 4.122073 4.473539 3.915602 3.950872 3.408314 4.089622 4.544996 0.997249 1.740324 0.000000 3.168501 7.269002 6.052834 4.202356 3.694048 3.993038 3.504012 4.720209 4.578052 6.473547 6.464872 5.323765 5.845471 4.173171 5.018895 3.152904 2.562798 3.006943 2.946643 0.000000 2.550577 8.075790 6.222700 4.948197 4.536213 3.678541 3.395526 5.402759 4.178923 7.249817 7.251082 5.582936 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0.3092636 0.2521158 0.1902840 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= 525 525 525 525 525 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.39D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 521 521 521 MxSgAt= 46 MxSgA2= 46. 1 -8.53245208e-01 6.09908064e-02 -7.87373682e-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 0.000758851 0.002749047 -0.002012889 0.000045619 0.003398077 -0.000461909 -0.002187590 -0.001209415 0.001948146 -0.002809438 -0.000646802 0.001640697 0.001233553 0.000095502 -0.000833447 -0.002453656 0.000774734 -0.001602358 0.003019182 0.002551426 0.000663804 0.003188613 -0.000611672 0.000839022 0.001161182 -0.002870394 0.002424713 -0.000590446 -0.003860499 -0.002134301 0.001586106 0.000345961 0.002534877 0.001403313 -0.001271660 -0.001267257 -0.000714877 -0.000117811 0.000693777 0.001031245 -0.001191367 -0.000894035 -0.000628517 0.001058170 0.001264834 0.001761271 0.001068588 0.000847053 0.001326569 0.001056466 -0.002085913 0.001003290 0.000891389 -0.000298364 -0.000150731 -0.000647387 -0.000895956 0.001627337 0.001802576 -0.001477134 -0.000451625 -0.003291911 -0.000299545 0.000413825 -0.000744673 0.001794086 -0.000697628 -0.002140089 -0.000833502 -0.000835170 0.001610296 0.001003622 -0.001241202 0.001428813 -0.000181301 -0.002013562 -0.000448033 0.000530562 0.002764002 0.002778160 -0.000078231 0.001684786 -0.001913356 -0.000696494 -0.001292206 -0.000942300 -0.002332701 -0.001002757 0.001100410 0.002810074 -0.000127978 0.000265337 0.000884460 0.002370337 -0.000052000 -0.001372161 -0.000691873 0.000009144 0.001257169 -0.001242327 0.002814349 0.000471280 0.001001377 0.000965720 0.001401146 -0.003158322 0.001230060 -0.000893716 0.000063008 -0.002738312 -0.002916989 0.000448012 -0.001905136 0.001072986 0.002103404 0.002566005 -0.000399430 -0.002807851 0.001710351 -0.002366473 -0.001906918 -0.001405600 -0.000014398 -0.000505735 0.000406808 0.000197079 0.000338740 -0.001333974 0.001393359 -0.000840595 0.000317741 0.001190838 -0.000965248 -0.003378506 -0.001105894 -0.001017371 -0.000274232 0.000590816 0.003860499 0.001592178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55654805436 -1147.55654909310 -0.000001038741 -1147.55654909287 0.000000000231 -1147.55654910714 -0.000000014267 -1147.55654910761 -0.000000000476 -1147.55654910766 -0.000000000047 -1147.55654911 6 1.143862339704e+03 -5.636842061990e+03 1.875095604597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33924.800S Tue Nov 5 12:38:10 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 -0.753048 0.320373 0.311380 -0.762671 0.438221 -0.645038 0.362577 0.312882 0.293290 -0.709418 0.387627 -0.785652 0.462624 -0.791034 0.394359 0.382782 -0.592285 0.465253 0.405697 -0.622308 0.302202 0.363515 -0.748525 0.384261 0.409084 -0.687256 0.293631 0.408971 -0.790108 0.310681 0.485275 -0.792113 0.414021 0.376441 -0.581579 0.345885 0.278895 -0.666878 0.393401 0.296894 -0.660186 0.420008 0.423659 0.409079 0.322780 0.412350 1.00000 -19.28697 -19.26231 -19.25939 -19.25900 -19.25376 -19.25137 -19.24944 -19.24670 -19.24515 -19.24512 -19.24271 -19.24085 -19.23931 -19.23618 -19.23401 -1.19641 -1.15993 -1.15179 -1.14816 -1.14620 -1.14386 -1.14050 -1.13605 -1.13231 -1.12976 -1.12609 -1.12476 -1.12380 -1.11891 -1.11347 -0.69883 -0.68274 -0.68078 -0.67776 -0.67252 -0.66853 -0.66477 -0.66418 -0.66263 -0.66152 -0.65991 -0.65599 -0.65527 -0.65216 -0.64556 -0.64289 -0.57242 -0.56685 -0.55508 -0.55382 -0.54488 -0.53762 -0.53247 -0.52380 -0.51676 -0.51292 -0.50850 -0.50315 -0.49778 -0.49235 -0.48207 -0.46147 -0.45943 -0.45816 -0.45566 -0.45105 -0.44994 -0.44740 -0.44331 -0.44131 -0.44075 -0.43950 -0.43628 -0.43020 -0.42788 -0.12310 -0.09616 -0.09285 -0.07528 -0.07349 -0.05871 -0.05469 -0.04753 -0.04275 -0.03084 -0.02423 -0.01965 -0.01003 -0.00454 0.00272 0.00662 0.01300 0.01604 0.01933 0.02258 0.02601 0.03238 0.03502 0.03879 0.04379 0.05285 0.05480 0.05639 0.06381 0.06552 0.06965 0.07411 0.07431 0.07744 0.08407 0.09205 0.09248 0.09637 0.10195 0.10329 0.10839 0.11118 0.11564 0.11959 0.12519 0.12672 0.13309 0.13680 0.13803 0.14180 0.14307 0.14515 0.14816 0.15290 0.15519 0.15705 0.16133 0.16258 0.16854 0.17317 0.17392 0.17727 0.18290 0.18592 0.19314 0.19656 0.19754 0.20225 0.20406 0.21111 0.21528 0.22503 0.23209 0.23924 0.24418 0.25264 0.25588 0.26250 0.27856 0.30276 0.31381 0.31892 0.33124 0.33524 0.34221 0.34712 0.35304 0.37240 0.38617 0.39639 0.40533 0.41065 0.41264 0.41685 0.41943 0.42294 0.42741 0.42987 0.44610 0.44681 0.45969 0.46143 0.47210 0.47498 0.48056 0.48277 0.48674 0.50060 0.50392 0.50700 0.51572 0.51965 0.53307 0.53647 0.54639 0.55430 0.56205 0.57233 0.57525 0.58544 0.59343 0.61070 0.79985 0.81315 0.81543 0.82686 0.83310 0.84162 0.85318 0.85599 0.86331 0.87096 0.88120 0.88526 0.88845 0.90068 0.90357 0.90566 0.90866 0.91456 0.91918 0.92270 0.92968 0.93769 0.94251 0.94541 0.94823 0.95452 0.96508 0.96921 0.97054 0.97970 0.98054 0.98318 0.99544 0.99860 1.00113 1.00287 1.01625 1.02272 1.02680 1.04400 1.04713 1.05814 1.06078 1.09314 1.09942 1.10306 1.11582 1.13206 1.13889 1.15932 1.16586 1.16921 1.17306 1.18524 1.18778 1.19389 1.19907 1.20653 1.21548 1.22570 1.23826 1.24331 1.24534 1.25587 1.25653 1.26610 1.28254 1.28860 1.29330 1.29895 1.30940 1.31922 1.32827 1.33207 1.33689 1.34966 1.35400 1.36129 1.37549 1.39395 1.39967 1.40631 1.40995 1.41725 1.42388 1.43044 1.44168 1.44747 1.45618 1.47278 1.47433 1.48074 1.48989 1.50250 1.50589 1.51345 1.52604 1.53900 1.54826 1.55260 1.56171 1.56293 1.57692 1.58228 1.60131 1.60758 1.61502 1.61701 1.63057 1.64903 1.65241 1.65849 1.68415 1.70095 1.71784 1.72444 1.73844 1.75179 1.76579 1.77869 1.79704 1.90422 1.90988 1.91219 1.91701 1.91812 1.92956 1.93122 1.94401 1.98367 2.05427 2.06050 2.08599 2.11454 2.12010 2.12762 2.14014 2.16292 2.17638 2.18142 2.18893 2.19157 2.20506 2.20986 2.23612 2.24067 2.24658 2.25749 2.27012 2.27764 2.29294 2.33439 2.34275 2.35013 2.35885 2.36460 2.39431 2.41031 2.42308 2.44011 2.44590 2.47673 2.51366 2.52369 2.54391 2.55946 2.56451 2.57883 2.58673 2.59699 2.61193 2.61215 2.61726 2.62866 2.64241 2.67774 2.68439 2.70324 2.71000 2.73209 2.75917 2.79118 2.80088 2.81335 2.95095 2.95608 2.96700 2.97133 2.97465 2.97530 2.98324 2.98890 2.99858 3.00127 3.00580 3.01155 3.01629 3.02075 3.02773 3.02931 3.03138 3.03251 3.04313 3.05004 3.05284 3.05441 3.06838 3.07382 3.07895 3.08266 3.09483 3.11386 3.15962 3.16467 3.17554 3.18357 3.18846 3.19427 3.19793 3.20766 3.21193 3.21673 3.22449 3.22682 3.23704 3.24864 3.25605 3.26216 3.42819 3.57351 3.57921 3.58139 3.58459 3.59219 3.60295 3.61460 3.62080 3.63105 3.63550 3.64429 3.64958 3.65611 3.66577 3.75110 3.77143 3.77801 3.78054 3.78398 3.79101 3.79131 3.79889 3.80029 3.80555 3.81307 3.82387 3.85182 3.85753 3.86220 3.87534 4.84044 4.84874 4.85081 4.87034 4.88953 4.89332 4.90161 4.90760 4.91236 4.92268 4.94920 4.96718 5.01194 5.02039 5.07275 5.22617 5.26946 5.27375 5.28144 5.28914 5.32085 5.32541 5.33089 5.33731 5.34939 5.35553 5.38769 5.41206 5.41349 5.52667 5.53727 5.54227 5.54718 5.54987 5.55228 5.55797 5.56361 5.56569 5.56854 5.58727 5.59091 5.60006 5.61044 5.62229 5.68325 49.75461 49.76279 49.77061 49.77095 49.77705 49.78525 49.79967 49.80248 49.80759 49.81244 49.82318 49.82759 49.84121 49.84926 49.85642 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 -0.754797 0.323017 0.321961 -0.747767 0.426978 -0.676625 0.365929 0.314948 0.318347 -0.709547 0.380382 -0.738250 0.422679 -0.776320 0.380459 0.392075 -0.535307 0.445336 0.409828 -0.666064 0.359772 0.365437 -0.752014 0.379611 0.393177 -0.711990 0.307039 0.410153 -0.763647 0.315636 0.465471 -0.787113 0.413170 0.384685 -0.592011 0.343575 0.292288 -0.704050 0.395116 0.327405 -0.645480 0.378325 0.412843 0.388699 0.329585 0.397054 1.00000 -1.32885091e+00 2.89067716e-01 -1.31530008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3776 0.7347 -3.3432 4.8088 -32.7651 -51.6868 -85.8508 -9.0978 -5.7952 0.5241 24.0025 5.0807 -29.0832 -9.0978 -5.7952 0.5241 -25.6401 -1.9599 -53.3358 -72.4174 -13.1475 -39.1496 1.9009 17.9417 -23.1081 -6.6282 -1739.1733 -1530.6386 -1071.1945 -84.1880 -81.4827 -25.8341 3.3177 -44.6610 6.4578 -760.4685 -574.9579 -546.4182 100.5666 -124.5722 -113.3007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5565491 5.914E-9 2.011E-5 0.7444913,18.9271163,-19.6716076,-4.7089139,4.3004308,7.1448858 C01 [X(H31O15)] -0.4151778 0.9152494 1.6029239 -0.000002194 0.000010500 0.000022342 0.000015147 0.000001133 0.000004430 -0.000003655 0.000014754 -0.000006498 0.000006396 0.000001278 0.000018858 -0.000015910 0.000002167 -0.000018278 0.000027135 0.000012486 0.000021616 -0.000014448 -0.000007808 -0.000000738 -0.000002521 0.000001404 -0.000001243 -0.000011821 0.000000550 -0.000010290 -0.000027826 -0.000010034 -0.000011050 0.000006750 0.000011332 0.000010567 0.000007374 0.000001996 0.000009725 0.000006329 -0.000012163 0.000010478 0.000043700 0.000011773 -0.000042254 -0.000008812 -0.000004553 0.000013682 -0.000001560 -0.000019333 -0.000005673 -0.000084795 0.000019380 -0.000035728 -0.000005524 -0.000004907 0.000019174 0.000036499 -0.000000095 -0.000001524 -0.000013282 0.000002089 -0.000004999 0.000000774 0.000017315 0.000003465 -0.000009920 -0.000012834 -0.000021378 0.000011590 0.000002265 0.000001356 -0.000010421 0.000012941 0.000007721 0.000058728 -0.000027006 0.000035813 0.000020361 -0.000000369 -0.000002956 -0.000015118 -0.000000805 0.000005170 -0.000014093 0.000010550 -0.000004754 -0.000004122 -0.000007869 0.000012309 0.000001269 0.000000061 -0.000002576 0.000013143 0.000006023 -0.000013779 0.000042161 -0.000011916 -0.000016360 -0.000022207 -0.000017976 0.000032139 -0.000010937 0.000025308 0.000004614 0.000054546 0.000030454 0.000038323 -0.000043940 -0.000027057 -0.000020382 -0.000017633 -0.000008214 -0.000016519 -0.000001963 0.000061509 -0.000017682 0.000004012 -0.000039499 0.000012834 0.000002858 -0.000026743 0.000009894 0.000038431 -0.000021308 0.000003752 -0.000025308 0.000009468 -0.000003971 -0.000001056 -0.000011429 -0.000028652 0.000009105 0.000009785 -0.000014569 0.000000991 0.000000065 0.000001605 -0.000038232 -0.000004671 0.000001989 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:-.6751,-3.961,-1.3118;-1.0893,4.6667,-.0614;-3.8457,-.572,1.2525;3.5804,.2349,1.0594;3.4498,.4034,.0884;.1812,-3.9632,1.2207;.7766,-3.1946,1.3234;4.5101,.0191,1.1923;.4448,-4.6307,1.8605;-1.1327,3.7161,.0889;-.7716,3.5511,.9889;-3.1398,-.3156,.649;-3.3784,.568,.2729;-.5479,.3464,1.2665;-.5016,1.0982,1.8913;2.2655,-1.0875,1.1586;-.6104,-.4334,-2.6477;-1.4428,-.9422,-2.2317;-.4677,.4385,-2.173;1.2528,-1.9332,-1.7728;.8531,-2.8201,-1.8413;1.3633,-1.787,-.8026;1.4231,-1.5342,.9431;.721,-.8967,1.1935;.1922,-1.0172,-2.3736;2.5503,2.4902,2.2935;3.2261,3.1725,2.3434;2.9695,1.6919,1.9067;-.0722,2.7915,2.452;-.3222,3.0821,3.336;.9211,2.7432,2.436;.1467,1.5087,-1.0954;-.0751,1.0879,-.2293;-.1927,2.4179,-1.0055;2.8535,.6664,-1.4585;1.9816,1.1013,-1.4355;2.751,-.1126,-2.0197;-3.3729,2.1104,-.4278;-2.6855,2.7816,-.2505;-4.1009,2.5472,-.8795;-2.3898,-1.7957,-1.5888;-1.9517,-2.653,-1.4013;-.4102,-4.1381,-.3761;-2.748,-1.4302,-.7556;-.871,-4.8121,-1.7183;-1.4808,.0461,1.2204; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF46 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:-.6751,-3.961,-1.3118;-1.0893,4.6667,-.0614;-3.8457,-.572,1.2525;3.5804,.2349,1.0594;3.4498,.4034,.0884;.1812,-3.9632,1.2207;.7766,-3.1946,1.3234;4.5101,.0191,1.1923;.4448,-4.6307,1.8605;-1.1327,3.7161,.0889;-.7716,3.5511,.9889;-3.1398,-.3156,.649;-3.3784,.568,.2729;-.5479,.3464,1.2665;-.5016,1.0982,1.8913;2.2655,-1.0875,1.1586;-.6104,-.4334,-2.6477;-1.4428,-.9422,-2.2317;-.4677,.4385,-2.173;1.2528,-1.9332,-1.7728;.8531,-2.8201,-1.8413;1.3633,-1.787,-.8026;1.4231,-1.5342,.9431;.721,-.8967,1.1935;.1922,-1.0172,-2.3736;2.5503,2.4902,2.2935;3.2261,3.1725,2.3434;2.9695,1.6919,1.9067;-.0722,2.7915,2.452;-.3222,3.0821,3.336;.9211,2.7432,2.436;.1467,1.5087,-1.0954;-.0751,1.0879,-.2293;-.1927,2.4179,-1.0055;2.8535,.6664,-1.4585;1.9816,1.1013,-1.4355;2.751,-.1126,-2.0197;-3.3729,2.1104,-.4278;-2.6855,2.7816,-.2505;-4.1009,2.5472,-.8795;-2.3898,-1.7957,-1.5888;-1.9517,-2.653,-1.4013;-.4102,-4.1381,-.3761;-2.748,-1.4302,-.7556;-.871,-4.8121,-1.7183;-1.4808,.0461,1.2204; Optimization 14H2OH3O CONF46 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/CONF46/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 11 12 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 22 23 26 26 26 29 29 32 32 32 35 35 38 38 41 41 42 43 45 10 12 5 8 16 28 35 7 9 43 23 11 39 29 13 44 46 38 15 24 33 46 29 23 18 19 25 41 32 21 22 25 23 24 27 28 31 30 31 33 34 36 36 37 39 40 42 44 1.8299 0.9884 0.9634 0.9634 0.9635 0.9941 0.9636 1.8675 1.7927 1.6786 0.9776 0.9614 1.7118 1.822 0.9837 1.8438 1.7907 0.9895 1.8355 1.7915 1.6941 0.9787 1.7778 1.7351 0.9812 1.8346 0.9776 1.0606 1.0029 1.0296 1.4278 1.6383 0.9753 0.9874 1.5248 1.7649 0.9809 0.9616 0.9812 1.6549 0.9635 0.9946 0.9881 0.9746 1.9101 0.9747 0.9656 0.9769 0.9617 0.9809 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 16 7 7 9 6 2 2 11 3 3 3 13 13 44 15 15 15 24 24 33 14 4 18 18 19 17 21 21 22 7 7 7 16 16 22 27 27 28 11 11 11 15 15 30 19 19 19 33 33 34 5 5 36 32 13 13 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 38 38 38 41 41 41 43 45 45 8 16 28 16 28 28 9 43 43 23 11 39 39 13 44 46 44 46 46 24 33 46 33 46 46 29 23 19 25 25 32 22 25 25 16 22 24 22 24 24 28 31 31 15 30 31 30 31 31 33 34 36 34 36 36 36 37 37 35 39 40 40 42 44 44 111.1784 117.9692 107.1966 107.4246 94.5543 106.2085 120.8922 116.4584 108.0855 107.9936 112.8736 130.1378 155.596 106.9683 120.6172 113.113 107.4013 118.3057 122.1679 107.6282 99.4536 99.7304 121.9834 102.0762 108.0577 93.956 117.5604 110.4525 156.2332 156.7289 110.064 103.6146 104.8376 158.832 104.4401 103.5091 112.0909 132.5527 93.663 106.5621 108.2211 105.279 108.7411 107.3089 125.3741 125.3776 92.8876 121.3502 113.4173 119.8727 100.6058 106.7727 102.3706 122.6438 95.9594 103.7808 106.3167 123.3588 111.4722 116.5473 106.1869 163.4801 123.558 127.2526 107.8062 108.1937 113.7811 109.1167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 10 12 17 20 14 17 4 26 14 10 1 1 12 12 4 10 12 17 20 14 17 4 26 14 10 1 1 12 12 5 11 13 18 22 24 25 28 31 33 39 42 43 44 46 5 11 13 18 22 24 25 28 31 33 39 42 43 44 46 35 29 38 41 23 23 20 26 29 32 38 41 6 41 14 35 29 38 41 23 23 20 26 29 32 38 41 6 41 14 1 1 5 2 1 1 1 3 1 1 1 4 2 4 1 1 1 5 2 1 1 1 3 1 1 1 4 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.3017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.2374 165.8203 185.0977 176.6806 174.4347 173.946 174.9121 172.7736 179.4024 167.0119 166.9775 164.2544 169.8495 176.4871 169.6082 178.5179 179.1226 189.7067 183.193 167.9317 187.3995 184.36 180.5868 177.0888 178.5902 165.9625 185.8682 193.44 163.3647 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 42 42 45 45 43 43 45 45 5 5 8 8 16 16 8 8 16 16 28 28 5 8 28 9 43 6 6 6 2 2 2 39 39 39 2 2 11 11 3 3 3 13 13 13 44 44 44 3 3 44 44 46 46 3 3 13 13 46 46 24 33 46 15 15 15 33 33 33 46 46 46 15 15 15 24 24 24 46 46 46 14 14 14 4 4 4 18 18 19 19 19 19 25 25 18 25 17 17 17 21 21 21 25 25 25 27 27 27 28 28 28 19 33 34 5 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 26 26 26 26 26 26 32 32 32 35 35 6 6 6 6 41 41 41 41 26 26 26 26 26 26 35 35 35 35 35 35 16 16 16 7 7 23 23 23 29 29 29 29 29 29 38 38 38 38 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 41 41 41 41 41 41 15 15 15 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 29 29 29 23 23 23 20 20 20 20 41 41 41 41 19 19 32 32 32 23 23 23 23 23 23 29 29 29 29 29 29 36 36 36 36 36 7 9 7 9 18 44 18 44 27 31 27 31 27 31 36 37 36 37 36 37 23 23 23 23 23 16 22 24 15 30 31 15 30 31 13 40 13 40 15 24 33 15 24 33 15 24 33 39 40 39 40 39 40 18 42 18 42 18 42 29 29 29 7 16 22 7 16 22 7 16 22 19 34 36 19 34 36 19 34 36 11 30 31 7 22 24 21 22 21 22 42 44 42 44 32 32 33 34 36 7 16 24 7 16 24 11 15 30 11 15 30 35 35 35 32 32 -76.7153 141.7606 149.0901 7.566 110.2109 -9.6982 -119.6636 120.4273 -86.1275 75.7353 33.3775 -164.7597 174.4517 -23.6854 -164.9591 76.2456 71.2471 -47.5483 -36.9516 -155.7469 -34.6517 -148.0873 74.0466 179.7526 28.9849 -163.2033 -44.2495 66.5393 -178.3309 55.8802 -77.8489 41.7673 -84.0215 142.2493 -164.5642 7.1794 -33.5255 138.2181 -57.7326 94.8197 -164.988 59.5091 -147.9386 -47.7463 168.0501 -39.3977 60.7947 118.3269 -50.2616 -109.2477 82.1638 -8.7443 -177.3327 173.1793 -69.1701 50.952 168.6027 -50.451 67.1996 91.022 -11.498 -127.96 120.1112 -28.9527 -141.8015 -135.342 75.5941 -37.2547 -22.1982 -171.2621 75.8891 -159.5512 -31.7946 100.3014 76.2716 -155.9719 -23.8758 -45.1152 82.6414 -145.2626 49.7043 178.7338 -64.7704 168.312 55.1389 -61.0016 37.7039 -72.586 151.1906 40.9007 -124.944 -5.7485 -15.4092 103.7863 95.041 -15.8137 -57.9774 -173.4525 50.2073 2.9738 140.5332 -105.4417 112.9136 -109.5271 4.498 72.3368 168.1206 -66.8103 -88.6057 7.1781 132.2472 -75.4504 29.3228 148.656 -57.9634 69.9359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00032 0.00034 0.00051 0.00060 0.00067 0.00071 0.00078 0.00101 0.00109 0.00145 0.00195 0.00217 0.00236 0.00307 0.00316 0.00354 0.00368 0.00408 0.00470 0.00482 0.00496 0.00518 0.00539 0.00574 0.00601 0.00636 0.00659 0.00693 0.00718 0.00755 0.00789 0.00840 0.00852 0.00899 0.00965 0.00979 0.01005 0.01041 0.01049 0.01084 0.01086 0.01155 0.01167 0.01194 0.01266 0.01289 0.01333 0.01363 0.01418 0.01474 0.01527 0.01566 0.01598 0.01633 0.01659 0.01696 0.01764 0.01784 0.01838 0.01870 0.01874 0.01928 0.01988 0.02006 0.02056 0.02097 0.02210 0.02318 0.02371 0.02378 0.02438 0.02504 0.02560 0.02694 0.02848 0.02919 0.03075 0.03176 0.03378 0.03458 0.03794 0.04158 0.04285 0.04726 0.04934 0.05295 0.05346 0.05717 0.05922 0.06363 0.06831 0.07052 0.07459 0.07685 0.07831 0.08533 0.08648 0.09051 0.09613 0.18515 0.28782 0.31711 0.36549 0.37724 0.39977 0.40999 0.41680 0.42546 0.43095 0.43395 0.44009 0.44432 0.45243 0.45937 0.46493 0.46828 0.47498 0.47775 0.47921 0.48177 0.48219 0.48771 0.52480 0.53466 0.53506 0.53527 0.53594 0.53598 0.54191 0.54205 0.54297 Angle between quadratic step and forces= 76.45 degrees. 1 2 3 0.00128329 0.00000589 0.00000000 0.00000607 0.00000117 0.00000117 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 D115 D116 3.45806 1.86789 1.82048 1.82056 1.82071 1.87856 1.82086 3.52903 3.38779 3.17208 1.84744 1.81674 3.23479 3.44301 1.85897 3.48436 3.38396 1.86985 3.46853 3.38552 3.20142 1.84939 3.35952 3.27887 1.85419 3.46690 1.84737 2.00424 1.89526 1.94560 2.69812 3.09596 1.84300 1.86590 2.88144 3.33522 1.85366 1.81716 1.85413 3.12736 1.82080 1.87953 1.86722 1.84179 3.60954 1.84185 1.82464 1.84607 1.81733 1.85362 1.84772 1.94043 2.05895 1.87093 1.87491 1.65028 1.85369 2.10997 2.03258 1.88645 1.88484 1.97002 2.27133 2.71566 1.86695 2.10517 1.97419 1.87451 2.06482 2.13223 1.87847 1.73579 1.74062 2.12901 1.78157 1.88596 1.63984 2.05182 1.92776 2.72678 2.73544 1.92098 1.80842 1.82976 2.77214 1.82282 1.80657 1.95636 2.31348 1.63473 1.85986 1.88881 1.83747 1.89789 1.87289 2.18819 2.18825 1.62120 2.11796 1.97951 2.09217 1.75590 1.86354 1.78670 2.14054 1.67481 1.81132 1.85558 2.15302 1.94556 2.03413 1.85331 2.85327 2.15649 2.22098 1.88157 1.88834 1.98585 1.90445 2.98978 2.86648 2.89411 3.23056 3.08366 3.04446 3.03593 3.05279 3.01547 3.13116 2.91491 2.91431 2.86678 2.96443 3.08028 2.96022 3.11573 3.12628 3.31101 3.19732 2.93096 3.27074 3.21769 3.15183 3.09078 3.11699 2.89659 3.24401 3.37616 2.85125 -1.33893 2.47419 2.60211 0.13205 1.92354 -0.16927 -2.08852 2.10185 -1.50321 1.32183 0.58255 -2.87560 3.04476 -0.41339 -2.87908 1.33074 1.24350 -0.82987 -0.64493 -2.71830 -0.60479 -2.58461 1.29236 3.13727 0.50588 -2.84844 -0.77230 1.16133 -3.11246 0.97529 -1.35872 0.72898 -1.46645 2.48272 -2.87219 0.12530 -0.58513 2.41236 -1.00762 1.65492 -2.87958 1.03863 -2.58202 -0.83333 2.93303 -0.68762 1.06107 2.06519 -0.87723 -1.90673 1.43403 -0.15262 -3.09504 3.02255 -1.20725 0.88928 2.94267 -0.88054 1.17286 1.58863 -0.20068 -2.23332 2.09634 -0.50532 -2.47490 -2.36216 1.31937 -0.65022 -0.38743 -2.98909 1.32451 -2.78469 -0.55492 1.75059 1.33119 -2.72222 -0.41671 -0.78741 1.44236 -2.53531 0.86750 3.11949 -1.13046 2.93760 0.96236 -1.06468 0.65806 -1.26686 2.63877 0.71385 -2.18068 -0.10033 -0.26894 1.81141 1.65878 -0.27600 -1.01190 -3.02732 0.87628 0.05190 2.45277 -1.84030 1.97071 -1.91161 0.07851 1.26251 2.93426 -1.16606 -1.54646 0.12528 2.30815 -1.31686 0.51178 2.59454 -1.01165 1.22061 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 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 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.000300 0.001800 0.001200 YES YES NO NO -3.761290e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1470.3766789483 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) -0.0491103673 0.000000 8.727721 0.000000 5.302356 6.063684 0.000000 6.429397 6.534858 7.472369 0.000000 6.166285 6.229202 7.451975 0.994090 0.000000 2.673354 8.816738 5.264813 5.404161 5.570749 0.000000 3.104658 8.197603 5.314997 4.437677 4.649433 0.977623 0.000000 6.999810 7.384152 8.376897 0.963558 1.578076 5.882078 4.927914 0.000000 3.430167 9.617113 5.937280 5.843574 6.124691 0.961376 1.568649 6.212331 0.000000 7.817297 0.963397 5.205985 5.939252 5.654582 7.872757 7.275175 6.835677 8.677321 0.000000 7.857104 1.564932 5.149691 5.471926 5.342217 7.578023 6.929152 6.357024 8.317429 0.983722 0.000000 4.817612 5.434388 0.963479 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8.466587 7.287229 6.537644 7.233304 6.910993 4.194743 3.939689 4.787612 5.794029 5.246443 5.426429 4.191877 4.778045 4.721377 0.000000 1.829926 7.491136 3.867949 6.708087 6.382514 3.624991 3.893630 7.457910 4.504794 6.592198 6.752478 3.328523 3.900443 4.252520 5.197610 5.175723 2.877358 1.968574 3.514962 3.305300 2.843990 3.478078 4.258718 4.118275 2.866625 7.769900 8.646840 7.351078 6.929785 7.614971 7.217742 4.670758 4.346198 5.381823 5.840443 5.437507 5.380587 5.065336 5.603350 5.650976 0.980895 0.000000 0.988444 8.836591 5.212782 6.091671 5.978317 1.711775 2.277471 6.629554 2.444605 7.901094 7.817748 4.807678 5.601715 4.777866 5.706903 4.338305 4.350262 3.837052 4.917042 3.094848 2.340837 2.975633 3.446933 3.774912 3.754070 7.734700 8.605975 7.114918 7.492078 8.119041 7.551979 5.719554 5.238820 6.589684 5.908111 5.856152 5.375740 6.915499 7.285265 7.652973 3.297946 2.373305 0.000000 3.318407 6.356514 2.444241 6.790880 6.518266 4.347753 4.456301 7.653416 5.223168 5.459564 5.635823 1.835465 2.334099 3.476485 4.294799 5.377481 3.023735 2.029899 3.271185 4.158697 4.009853 4.127040 4.504998 4.014670 3.381343 7.262160 8.153447 7.037441 5.938934 6.556395 6.408248 4.139023 3.709757 4.625939 6.022164 5.407399 5.794219 3.610208 4.242395 4.202977 0.977770 1.595738 3.597575 0.000000 0.963356 9.625073 5.971115 7.280330 7.009664 3.235043 3.818741 7.795415 3.817338 8.721588 8.791035 5.565167 6.260846 5.968592 6.935285 5.655737 4.483868 3.945475 5.285702 3.578016 2.637392 3.870629 4.805279 5.132616 3.995210 9.006891 9.850785 8.378090 8.708860 9.389681 8.806405 6.432446 6.136901 7.296651 6.629738 6.571645 5.940968 7.473062 7.944290 8.080579 3.379747 2.435209 1.571027 3.985948 0.000000 4.808184 4.811101 2.444562 5.067330 5.071540 4.340200 3.950806 5.991009 5.098016 3.856243 3.583480 1.791542 2.184268 0.981196 1.586132 3.914569 3.993751 3.591030 3.563133 4.511125 4.799653 3.942338 3.317716 2.395289 4.104512 4.834785 5.761109 4.794280 3.322321 3.877510 3.810635 3.186046 2.272251 3.498465 5.132995 4.489542 5.332163 3.249272 3.331345 4.186878 3.479957 3.792119 4.604662 2.773100 5.710580 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:4.2307,.0442,-.118;-4.1648,2.0644,1.1498;.671,3.3223,-2.2854;-1.0804,-3.5779,-.0145;-.8941,-3.2311,.8984;3.2635,-1.2598,-2.242;2.4279,-1.6836,-1.9629;-1.057,-4.54,.0321;3.6336,-1.7784,-2.9619;-3.3234,1.872,.7219;-3.5222,1.3187,-.0668;.5327,2.8169,-1.4769;-.1305,3.3078,-.9308;-.6618,.3598,-1.205;-1.5776,.3585,-1.5501;.3067,-2.6231,-.8218;1.3819,.9987,2.1637;1.8361,1.6066,1.4227;.3906,.9597,2.0164;2.2195,-1.2762,1.383;3.1259,-1.0718,1.0866;1.7432,-1.5357,.5579;.9157,-1.8717,-.9643;.3387,-1.1095,-1.1843;1.719,.0519,1.9405;-3.4461,-2.3403,-.7509;-4.1952,-2.8497,-.4283;-2.6332,-2.8402,-.5227;-3.4039,.2058,-1.4646;-3.9343,.3391,-2.2579;-3.4959,-.7528,-1.2156;-1.0546,.3966,1.4887;-.9204,.3528,.5107;-1.8829,.9006,1.587;-.5365,-2.3079,2.254;-.8244,-1.3835,2.1421;.3914,-2.2707,2.5183;-1.3339,3.7692,.1688;-2.1168,3.2221,.3735;-1.4854,4.6469,.5316;2.5519,2.2065,.3427;3.2251,1.566,.0283;4.0449,-.4263,-.9672;1.9843,2.4693,-.4088;5.1875,.1257,-.041;-.233,1.1972,-1.4837; 0.3092636 0.2521158 0.1902840 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.39D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 521 521 521 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55654910767 -1147.55654911 1 1.143862347996e+03 -5.636842096740e+03 1.875095631056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.34D+01 1.17D+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= 2.31D+00 1.56D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.02D-02 9.67D-03. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.69D-05 5.08D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.01D-08 1.42D-05. 75 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 4.41D-11 3.51D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.06D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.511 0.908 132.643 -1.415 0.137 119.752 158.256 0.550 153.620 -1.651 0.601 147.826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18225.100S Tue Nov 5 13:18:02 2024 -19.28697 -19.26231 -19.25939 -19.25900 -19.25376 -19.25137 -19.24944 -19.24670 -19.24515 -19.24512 -19.24271 -19.24085 -19.23931 -19.23618 -19.23401 -1.19641 -1.15993 -1.15179 -1.14816 -1.14620 -1.14386 -1.14050 -1.13605 -1.13231 -1.12976 -1.12609 -1.12476 -1.12380 -1.11891 -1.11347 -0.69883 -0.68274 -0.68078 -0.67776 -0.67252 -0.66853 -0.66477 -0.66418 -0.66263 -0.66152 -0.65991 -0.65599 -0.65527 -0.65216 -0.64556 -0.64289 -0.57242 -0.56685 -0.55508 -0.55382 -0.54488 -0.53762 -0.53247 -0.52380 -0.51676 -0.51292 -0.50850 -0.50315 -0.49778 -0.49235 -0.48207 -0.46147 -0.45943 -0.45816 -0.45566 -0.45105 -0.44994 -0.44740 -0.44331 -0.44131 -0.44075 -0.43950 -0.43628 -0.43020 -0.42788 -0.12310 -0.09616 -0.09285 -0.07528 -0.07349 -0.05871 -0.05469 -0.04753 -0.04275 -0.03084 -0.02423 -0.01965 -0.01003 -0.00454 0.00272 0.00662 0.01300 0.01604 0.01933 0.02258 0.02601 0.03238 0.03502 0.03879 0.04379 0.05285 0.05481 0.05639 0.06381 0.06552 0.06965 0.07411 0.07431 0.07744 0.08407 0.09205 0.09248 0.09637 0.10195 0.10329 0.10839 0.11118 0.11564 0.11959 0.12519 0.12672 0.13309 0.13680 0.13803 0.14180 0.14307 0.14515 0.14816 0.15290 0.15519 0.15705 0.16133 0.16258 0.16854 0.17317 0.17392 0.17727 0.18290 0.18592 0.19314 0.19656 0.19754 0.20225 0.20406 0.21111 0.21528 0.22503 0.23209 0.23924 0.24418 0.25264 0.25588 0.26250 0.27856 0.30276 0.31381 0.31892 0.33124 0.33524 0.34221 0.34712 0.35304 0.37240 0.38617 0.39639 0.40533 0.41065 0.41264 0.41685 0.41943 0.42294 0.42741 0.42987 0.44610 0.44681 0.45969 0.46143 0.47210 0.47498 0.48056 0.48277 0.48674 0.50060 0.50392 0.50700 0.51572 0.51965 0.53307 0.53647 0.54639 0.55430 0.56205 0.57233 0.57525 0.58544 0.59343 0.61070 0.79985 0.81315 0.81543 0.82686 0.83310 0.84162 0.85318 0.85599 0.86331 0.87096 0.88120 0.88526 0.88845 0.90068 0.90357 0.90566 0.90866 0.91456 0.91918 0.92270 0.92968 0.93769 0.94251 0.94541 0.94823 0.95452 0.96508 0.96921 0.97054 0.97970 0.98054 0.98318 0.99544 0.99860 1.00113 1.00287 1.01625 1.02272 1.02680 1.04400 1.04713 1.05814 1.06078 1.09314 1.09942 1.10306 1.11582 1.13206 1.13889 1.15932 1.16586 1.16921 1.17306 1.18524 1.18778 1.19389 1.19907 1.20653 1.21548 1.22570 1.23826 1.24331 1.24534 1.25587 1.25653 1.26610 1.28254 1.28860 1.29330 1.29895 1.30940 1.31922 1.32827 1.33207 1.33689 1.34966 1.35400 1.36129 1.37549 1.39395 1.39967 1.40631 1.40995 1.41725 1.42388 1.43044 1.44168 1.44747 1.45618 1.47278 1.47433 1.48074 1.48989 1.50250 1.50589 1.51345 1.52604 1.53900 1.54826 1.55260 1.56171 1.56293 1.57692 1.58228 1.60131 1.60758 1.61502 1.61701 1.63057 1.64903 1.65241 1.65849 1.68415 1.70095 1.71784 1.72444 1.73844 1.75179 1.76579 1.77869 1.79704 1.90422 1.90988 1.91219 1.91701 1.91812 1.92956 1.93122 1.94401 1.98367 2.05427 2.06050 2.08599 2.11454 2.12010 2.12762 2.14014 2.16292 2.17638 2.18142 2.18893 2.19157 2.20506 2.20986 2.23612 2.24067 2.24658 2.25749 2.27012 2.27764 2.29294 2.33439 2.34275 2.35013 2.35885 2.36460 2.39431 2.41031 2.42308 2.44011 2.44590 2.47673 2.51366 2.52369 2.54391 2.55946 2.56451 2.57883 2.58673 2.59699 2.61193 2.61215 2.61726 2.62866 2.64241 2.67774 2.68439 2.70324 2.71000 2.73209 2.75917 2.79118 2.80088 2.81335 2.95095 2.95608 2.96700 2.97133 2.97465 2.97530 2.98324 2.98890 2.99858 3.00127 3.00580 3.01155 3.01629 3.02075 3.02773 3.02931 3.03138 3.03251 3.04313 3.05004 3.05284 3.05441 3.06838 3.07382 3.07895 3.08266 3.09483 3.11386 3.15962 3.16467 3.17554 3.18357 3.18846 3.19427 3.19793 3.20766 3.21193 3.21673 3.22449 3.22682 3.23704 3.24864 3.25605 3.26216 3.42819 3.57351 3.57921 3.58139 3.58459 3.59219 3.60295 3.61460 3.62080 3.63105 3.63550 3.64429 3.64958 3.65611 3.66577 3.75110 3.77143 3.77801 3.78054 3.78398 3.79101 3.79131 3.79889 3.80029 3.80555 3.81307 3.82387 3.85182 3.85753 3.86220 3.87534 4.84044 4.84874 4.85081 4.87034 4.88953 4.89332 4.90161 4.90760 4.91236 4.92268 4.94920 4.96718 5.01194 5.02039 5.07275 5.22617 5.26946 5.27375 5.28144 5.28914 5.32085 5.32541 5.33089 5.33731 5.34939 5.35553 5.38769 5.41206 5.41349 5.52667 5.53727 5.54227 5.54718 5.54987 5.55228 5.55797 5.56361 5.56569 5.56854 5.58727 5.59091 5.60006 5.61044 5.62229 5.68325 49.75461 49.76279 49.77061 49.77095 49.77705 49.78525 49.79967 49.80248 49.80759 49.81244 49.82318 49.82759 49.84121 49.84926 49.85642 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 -0.754798 0.323017 0.321961 -0.747766 0.426978 -0.676625 0.365930 0.314948 0.318347 -0.709547 0.380382 -0.738250 0.422679 -0.776320 0.380459 0.392075 -0.535307 0.445336 0.409829 -0.666064 0.359772 0.365437 -0.752014 0.379611 0.393177 -0.711990 0.307039 0.410153 -0.763647 0.315636 0.465471 -0.787113 0.413170 0.384685 -0.592011 0.343575 0.292288 -0.704050 0.395116 0.327405 -0.645480 0.378325 0.412843 0.388699 0.329585 0.397054 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 -0.012369 -0.005841 0.007652 -0.006149 0.006390 0.001193 0.713034 0.059145 0.019672 0.005202 0.017461 0.010742 0.043852 0.018471 0.121545 1.00000 -1.32885074e+00 2.89067960e-01 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF46/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 CONF46 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 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2.444562 5.067330 5.071540 4.340200 3.950806 5.991009 5.098016 3.856243 3.583480 1.791542 2.184268 0.981196 1.586132 3.914569 3.993751 3.591030 3.563133 4.511125 4.799653 3.942338 3.317716 2.395289 4.104512 4.834785 5.761109 4.794280 3.322321 3.877510 3.810635 3.186046 2.272251 3.498465 5.132995 4.489542 5.332163 3.249272 3.331345 4.186878 3.479957 3.792119 4.604662 2.773100 5.710580 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:4.2307,.0442,-.118;-4.1648,2.0644,1.1498;.671,3.3223,-2.2854;-1.0804,-3.5779,-.0145;-.8941,-3.2311,.8984;3.2635,-1.2598,-2.242;2.4279,-1.6836,-1.9629;-1.057,-4.54,.0321;3.6336,-1.7784,-2.9619;-3.3234,1.872,.7219;-3.5222,1.3187,-.0668;.5327,2.8169,-1.4769;-.1305,3.3078,-.9308;-.6618,.3598,-1.205;-1.5776,.3585,-1.5501;.3067,-2.6231,-.8218;1.3819,.9987,2.1637;1.8361,1.6066,1.4227;.3906,.9597,2.0164;2.2195,-1.2762,1.383;3.1259,-1.0718,1.0866;1.7432,-1.5357,.5579;.9157,-1.8717,-.9643;.3387,-1.1095,-1.1843;1.719,.0519,1.9405;-3.4461,-2.3403,-.7509;-4.1952,-2.8497,-.4283;-2.6332,-2.8402,-.5227;-3.4039,.2058,-1.4646;-3.9343,.3391,-2.2579;-3.4959,-.7528,-1.2156;-1.0546,.3966,1.4887;-.9204,.3528,.5107;-1.8829,.9006,1.587;-.5365,-2.3079,2.254;-.8244,-1.3835,2.1421;.3914,-2.2707,2.5183;-1.3339,3.7692,.1688;-2.1168,3.2221,.3735;-1.4854,4.6469,.5316;2.5519,2.2065,.3427;3.2251,1.566,.0283;4.0449,-.4263,-.9672;1.9843,2.4693,-.4088;5.1875,.1257,-.041;-.233,1.1972,-1.4837; 0.3092636 0.2521158 0.1902840 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.39D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 521 521 521 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55654910763 -1147.55654911 1 1.143862336318e+03 -5.636842092227e+03 1.875095638221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT140.900S Tue Nov 5 13:18:20 2024 -19.28697 -19.26231 -19.25939 -19.25900 -19.25376 -19.25137 -19.24944 -19.24670 -19.24515 -19.24512 -19.24271 -19.24085 -19.23931 -19.23618 -19.23401 -1.19641 -1.15993 -1.15179 -1.14816 -1.14620 -1.14386 -1.14050 -1.13605 -1.13231 -1.12976 -1.12609 -1.12476 -1.12380 -1.11891 -1.11347 -0.69883 -0.68274 -0.68078 -0.67776 -0.67252 -0.66853 -0.66477 -0.66418 -0.66263 -0.66152 -0.65991 -0.65599 -0.65527 -0.65216 -0.64556 -0.64289 -0.57242 -0.56685 -0.55508 -0.55382 -0.54488 -0.53762 -0.53247 -0.52380 -0.51676 -0.51292 -0.50850 -0.50315 -0.49778 -0.49235 -0.48207 -0.46147 -0.45943 -0.45816 -0.45566 -0.45105 -0.44994 -0.44740 -0.44331 -0.44131 -0.44075 -0.43950 -0.43628 -0.43020 -0.42788 -0.12310 -0.09616 -0.09285 -0.07528 -0.07349 -0.05871 -0.05469 -0.04753 -0.04275 -0.03084 -0.02423 -0.01965 -0.01003 -0.00454 0.00272 0.00662 0.01300 0.01604 0.01933 0.02258 0.02601 0.03238 0.03502 0.03879 0.04379 0.05285 0.05481 0.05639 0.06381 0.06552 0.06965 0.07411 0.07431 0.07744 0.08407 0.09205 0.09248 0.09637 0.10195 0.10329 0.10839 0.11118 0.11564 0.11959 0.12519 0.12672 0.13309 0.13680 0.13803 0.14180 0.14307 0.14515 0.14816 0.15290 0.15519 0.15705 0.16133 0.16258 0.16854 0.17317 0.17392 0.17727 0.18290 0.18592 0.19314 0.19656 0.19754 0.20225 0.20406 0.21111 0.21528 0.22503 0.23209 0.23924 0.24418 0.25264 0.25588 0.26250 0.27856 0.30276 0.31381 0.31892 0.33124 0.33524 0.34221 0.34712 0.35304 0.37240 0.38617 0.39639 0.40533 0.41065 0.41264 0.41685 0.41943 0.42294 0.42741 0.42987 0.44610 0.44681 0.45969 0.46143 0.47210 0.47498 0.48056 0.48277 0.48674 0.50060 0.50392 0.50700 0.51572 0.51965 0.53307 0.53647 0.54639 0.55430 0.56205 0.57233 0.57525 0.58544 0.59343 0.61070 0.79985 0.81315 0.81543 0.82686 0.83310 0.84162 0.85318 0.85599 0.86331 0.87096 0.88120 0.88526 0.88845 0.90068 0.90357 0.90566 0.90866 0.91456 0.91918 0.92270 0.92968 0.93769 0.94251 0.94541 0.94823 0.95452 0.96508 0.96921 0.97054 0.97970 0.98054 0.98318 0.99544 0.99860 1.00113 1.00287 1.01625 1.02272 1.02680 1.04400 1.04713 1.05814 1.06078 1.09314 1.09942 1.10306 1.11582 1.13206 1.13889 1.15932 1.16586 1.16921 1.17306 1.18524 1.18778 1.19389 1.19907 1.20653 1.21548 1.22570 1.23826 1.24331 1.24534 1.25587 1.25653 1.26610 1.28254 1.28860 1.29330 1.29895 1.30940 1.31922 1.32827 1.33207 1.33689 1.34966 1.35400 1.36129 1.37549 1.39395 1.39967 1.40631 1.40995 1.41725 1.42388 1.43044 1.44168 1.44747 1.45618 1.47278 1.47433 1.48074 1.48989 1.50250 1.50589 1.51345 1.52604 1.53900 1.54826 1.55260 1.56171 1.56293 1.57692 1.58228 1.60131 1.60758 1.61502 1.61701 1.63057 1.64903 1.65241 1.65849 1.68415 1.70095 1.71784 1.72444 1.73844 1.75179 1.76579 1.77869 1.79704 1.90422 1.90988 1.91219 1.91701 1.91812 1.92956 1.93122 1.94401 1.98367 2.05427 2.06050 2.08599 2.11454 2.12010 2.12762 2.14014 2.16292 2.17638 2.18142 2.18893 2.19157 2.20506 2.20986 2.23612 2.24067 2.24658 2.25749 2.27012 2.27764 2.29294 2.33439 2.34275 2.35013 2.35885 2.36460 2.39431 2.41031 2.42308 2.44011 2.44590 2.47673 2.51366 2.52369 2.54391 2.55946 2.56451 2.57883 2.58673 2.59699 2.61193 2.61215 2.61726 2.62866 2.64241 2.67774 2.68439 2.70324 2.71000 2.73209 2.75917 2.79118 2.80088 2.81335 2.95095 2.95608 2.96700 2.97133 2.97465 2.97530 2.98324 2.98890 2.99858 3.00127 3.00580 3.01155 3.01629 3.02075 3.02773 3.02931 3.03138 3.03251 3.04313 3.05004 3.05284 3.05441 3.06838 3.07382 3.07895 3.08266 3.09483 3.11386 3.15962 3.16467 3.17554 3.18357 3.18846 3.19427 3.19793 3.20766 3.21193 3.21673 3.22449 3.22682 3.23704 3.24864 3.25605 3.26216 3.42819 3.57351 3.57921 3.58139 3.58459 3.59219 3.60295 3.61460 3.62080 3.63105 3.63550 3.64429 3.64958 3.65611 3.66577 3.75110 3.77143 3.77801 3.78054 3.78398 3.79101 3.79131 3.79889 3.80029 3.80555 3.81307 3.82387 3.85182 3.85753 3.86220 3.87534 4.84044 4.84874 4.85081 4.87034 4.88953 4.89332 4.90161 4.90760 4.91236 4.92268 4.94920 4.96718 5.01194 5.02039 5.07275 5.22617 5.26946 5.27375 5.28144 5.28914 5.32085 5.32541 5.33089 5.33731 5.34939 5.35553 5.38769 5.41206 5.41349 5.52667 5.53727 5.54227 5.54718 5.54987 5.55228 5.55797 5.56361 5.56569 5.56854 5.58727 5.59091 5.60006 5.61044 5.62229 5.68325 49.75461 49.76279 49.77061 49.77095 49.77705 49.78525 49.79967 49.80248 49.80759 49.81244 49.82318 49.82759 49.84121 49.84926 49.85642 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 -0.754797 0.323017 0.321961 -0.747767 0.426978 -0.676625 0.365930 0.314948 0.318347 -0.709547 0.380381 -0.738250 0.422679 -0.776320 0.380459 0.392075 -0.535307 0.445336 0.409828 -0.666064 0.359772 0.365437 -0.752014 0.379611 0.393177 -0.711990 0.307039 0.410153 -0.763647 0.315636 0.465471 -0.787113 0.413170 0.384685 -0.592011 0.343575 0.292288 -0.704050 0.395116 0.327405 -0.645480 0.378325 0.412843 0.388699 0.329585 0.397054 1.00000 -3.3776 0.7347 -3.3432 4.8088 -32.7651 -51.6869 -85.8508 -9.0978 -5.7952 0.5241 24.0025 5.0807 -29.0832 -9.0978 -5.7952 0.5241 -25.6401 -1.9600 -53.3358 -72.4174 -13.1475 -39.1496 1.9009 17.9416 -23.1081 -6.6282 -1739.1737 -1530.6387 -1071.1945 -84.1879 -81.4826 -25.8340 3.3177 -44.6610 6.4578 -760.4685 -574.9579 -546.4182 100.5666 -124.5722 -113.3007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF46 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5565491 RMSD=3.504e-09 Dipole=-0.4151777,0.9152491,1.6029238 Quadrupole=0.7444917,18.9271125,-19.6716041,-4.7089149,4.300429,7.1448854 PG=C01 [X(H31O15)] 0 -0.6750517466 -3.9610099413 -1.3118243067 0 -1.0893483299 4.666738165 -0.0614484117 0 -3.8457468512 -0.5719590041 1.2525485335 0 3.5804229845 0.2348805933 1.0593738013 0 3.4498312575 0.403364576 0.088408298 0 0.1812114359 -3.9632488249 1.2206897366 0 0.7765595218 -3.1946404684 1.323399717 0 4.5100542332 0.0191067326 1.1923095579 0 0.4447920315 -4.6306503396 1.8604896289 0 -1.1327265815 3.7161370026 0.0889175172 0 -0.7715807756 3.5510647277 0.9889367071 0 -3.1398350952 -0.3155608224 0.6490257753 0 -3.3784230436 0.5680117154 0.2729250081 0 -0.547855329 0.3464274402 1.2664574217 0 -0.5016409734 1.0982399808 1.8912808832 0 2.2655044232 -1.0874775311 1.1585854833 0 -0.6103711662 -0.4333983711 -2.6476913336 0 -1.4427860436 -0.9422224489 -2.2316987791 0 -0.4677255567 0.4385005002 -2.1730227205 0 1.2528440686 -1.9331712419 -1.7728437115 0 0.8531187204 -2.8201313872 -1.8412649934 0 1.363275498 -1.7870469448 -0.8025890701 0 1.4231014311 -1.5342450026 0.9431111851 0 0.7209542476 -0.8966708206 1.1934751389 0 0.1922013514 -1.0171689628 -2.3736452638 0 2.55032435 2.490187854 2.2934913345 0 3.2261004908 3.1724648827 2.3434303718 0 2.9695300562 1.6918607 1.9066872728 0 -0.0722334232 2.7914557014 2.4520033828 0 -0.3222484962 3.0821113524 3.3359694964 0 0.9210722292 2.7432071919 2.4359556583 0 0.1466837252 1.5086674086 -1.0953823583 0 -0.0751269618 1.0879400048 -0.2292942223 0 -0.1927207367 2.4178624895 -1.0055071468 0 2.853486657 0.6663670149 -1.4584864422 0 1.9815702181 1.1013482282 -1.4355488895 0 2.7509873362 -0.1126300741 -2.019701736 0 -3.3728632209 2.1104217137 -0.4277703075 0 -2.6855232995 2.7815955794 -0.25050991 0 -4.1008612761 2.5472225788 -0.8795165705 0 -2.3898144896 -1.7956634152 -1.5887814852 0 -1.9516532944 -2.6529900929 -1.4012699276 0 -0.4101735149 -4.1380922733 -0.3761408885 0 -2.7480366902 -1.430155725 -0.7556460255 0 -0.8710086466 -4.8121417154 -1.718309139 0 -1.4808278595 0.0461103956 1.2204373725 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6751,-3.961,-1.3118;-1.0893,4.6667,-.0614;-3.8457,-.572,1.2525;3.5804,.2349,1.0594;3.4498,.4034,.0884;.1812,-3.9632,1.2207;.7766,-3.1946,1.3234;4.5101,.0191,1.1923;.4448,-4.6307,1.8605;-1.1327,3.7161,.0889;-.7716,3.5511,.9889;-3.1398,-.3156,.649;-3.3784,.568,.2729;-.5479,.3464,1.2665;-.5016,1.0982,1.8913;2.2655,-1.0875,1.1586;-.6104,-.4334,-2.6477;-1.4428,-.9422,-2.2317;-.4677,.4385,-2.173;1.2528,-1.9332,-1.7728;.8531,-2.8201,-1.8413;1.3633,-1.787,-.8026;1.4231,-1.5342,.9431;.721,-.8967,1.1935;.1922,-1.0172,-2.3736;2.5503,2.4902,2.2935;3.2261,3.1725,2.3434;2.9695,1.6919,1.9067;-.0722,2.7915,2.452;-.3222,3.0821,3.336;.9211,2.7432,2.436;.1467,1.5087,-1.0954;-.0751,1.0879,-.2293;-.1927,2.4179,-1.0055;2.8535,.6664,-1.4585;1.9816,1.1013,-1.4355;2.751,-.1126,-2.0197;-3.3729,2.1104,-.4278;-2.6855,2.7816,-.2505;-4.1009,2.5472,-.8795;-2.3898,-1.7957,-1.5888;-1.9517,-2.653,-1.4013;-.4102,-4.1381,-.3761;-2.748,-1.4302,-.7556;-.871,-4.8121,-1.7183;-1.4808,.0461,1.2204; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF46/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 CONF46 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 1470.3766789483 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) -0.0491103673 0.000000 8.727721 0.000000 5.302356 6.063684 0.000000 6.429397 6.534858 7.472369 0.000000 6.166285 6.229202 7.451975 0.994090 0.000000 2.673354 8.816738 5.264813 5.404161 5.570749 0.000000 3.104658 8.197603 5.314997 4.437677 4.649433 0.977623 0.000000 6.999810 7.384152 8.376897 0.963558 1.578076 5.882078 4.927914 0.000000 3.430167 9.617113 5.937280 5.843574 6.124691 0.961376 1.568649 6.212331 0.000000 7.817297 0.963397 5.205985 5.939252 5.654582 7.872757 7.275175 6.835677 8.677321 0.000000 7.857104 1.564932 5.149691 5.471926 5.342217 7.578023 6.929152 6.357024 8.317429 0.983722 0.000000 4.817612 5.434388 0.963479 6.755238 6.652432 4.966063 4.907344 7.676455 5.739093 4.538369 4.546973 0.000000 5.507421 4.706509 1.574035 7.011064 6.832731 5.839656 5.703063 7.960819 6.645557 3.871396 4.025780 0.989483 0.000000 5.021726 4.552102 3.423407 4.134974 4.168038 4.371149 3.781069 5.069032 5.109748 3.617128 3.224402 2.745507 3.008043 0.000000 5.990489 4.110077 3.792175 4.254492 4.398560 5.151179 4.514987 5.173991 5.806623 3.240396 2.627440 3.240694 3.343066 0.978653 0.000000 4.796560 6.771596 6.133676 1.867481 2.184152 3.552210 2.585393 2.502732 4.044964 5.980541 5.546958 5.483904 5.948021 3.159543 3.601569 0.000000 3.772634 5.738420 5.069391 5.634863 4.967057 5.296302 5.031660 6.416317 6.249319 4.998052 5.396943 4.156972 4.146677 3.991566 4.791660 4.815207 0.000000 3.247871 6.024562 4.248682 6.119588 5.579535 4.866514 4.757899 6.934284 5.823526 5.213608 5.568899 3.401655 3.507227 3.833877 4.695551 5.026584 1.060597 0.000000 4.487799 4.766881 4.915953 5.184337 4.523556 5.595874 5.193547 6.023259 6.542033 4.037512 4.447288 3.958881 3.804155 3.441645 4.117641 4.571517 1.002929 1.691325 0.000000 2.835745 7.209268 6.082888 4.259053 3.708155 3.772380 3.377110 4.817981 4.596787 6.408727 6.465491 5.270460 5.647098 4.204336 5.068874 3.214647 2.546811 2.908427 2.957250 0.000000 1.979196 7.936885 6.058490 5.018465 4.566999 3.336726 3.187667 5.535072 4.140978 7.098732 7.158340 5.330863 5.818527 4.652716 5.578612 3.741126 2.913524 2.991682 3.531766 0.975274 0.000000 3.023279 6.943774 5.730091 3.531408 3.153648 3.197935 2.616368 4.140535 4.002709 6.108178 6.021845 4.954842 5.402475 3.533424 4.365745 2.269277 3.021928 3.260378 3.191193 0.987391 1.551248 0.000000 3.921246 6.765629 5.364933 2.792375 2.931294 2.742152 1.821963 3.464719 3.374374 5.901560 5.538872 4.732026 5.284247 2.743383 3.396121 0.977585 4.270918 4.317780 4.144544 2.750371 3.119477 1.764924 0.000000 4.197086 5.983607 4.578612 3.078141 3.218390 3.113834 2.302311 3.898196 3.803127 5.092561 4.695940 3.942056 4.449450 1.777779 2.441586 1.556682 4.091651 4.051625 3.811686 3.186893 3.595388 2.278073 0.980915 0.000000 3.247428 6.268606 5.445413 4.983301 4.323399 4.647446 4.330242 5.695064 5.572158 5.497621 5.753659 4.553159 4.718738 3.956947 4.811026 4.096362 1.029569 1.642848 1.610815 1.524790 1.992715 2.105313 3.575382 3.608109 0.000000 8.063455 4.850807 7.167289 2.769578 3.166439 6.957761 6.033622 3.340566 7.438218 4.464075 3.723221 6.553961 6.551908 3.905026 3.378429 3.764150 6.553826 6.942890 5.767824 6.146921 6.940908 5.411981 4.392063 4.003429 6.296385 0.000000 8.914389 5.161336 8.075999 3.225484 3.578141 7.839025 6.897880 3.594062 8.298043 4.937386 4.237859 7.454023 7.395262 4.836228 4.289861 4.524789 7.254796 7.724051 6.443389 6.848721 7.684655 6.161519 5.231139 4.914877 7.000598 0.961597 0.000000 7.456322 5.403513 7.211156 1.792741 2.279704 6.342364 5.387693 2.383622 6.808126 4.922448 4.277244 6.552541 6.650468 3.819959 3.521598 2.963111 6.170477 6.597967 5.479934 5.443052 6.235737 4.692870 3.705088 3.502179 5.776993 0.981161 1.564852 0.000000 7.754069 3.296763 5.195253 4.670909 4.867700 6.870691 6.150410 5.501828 7.463569 2.750247 1.790714 4.723818 4.541253 2.758604 1.834606 4.709997 6.057736 6.144578 5.204198 6.475126 7.125892 5.797909 4.819177 3.976848 6.153246 2.644560 3.322042 3.280062 0.000000 8.445828 3.826478 5.487068 5.340455 5.652515 7.373261 6.682472 6.109699 7.889999 3.406202 2.435237 5.167459 5.004312 3.437695 2.460702 5.368700 6.945936 6.960589 6.112188 7.330344 7.938622 6.608885 5.484776 4.637808 7.047585 3.112685 3.685658 3.848565 0.963527 0.000000 7.844743 3.738822 5.925651 3.906255 4.168988 6.855714 6.042905 4.674203 7.411598 3.266997 2.368876 5.388891 5.281651 3.044672 2.242030 4.255974 6.187052 6.399782 5.336957 6.300205 7.017832 5.586315 4.558203 3.851301 6.148491 1.654925 2.346482 2.362548 0.994606 1.571855 0.000000 5.535293 3.545449 5.077528 4.249244 3.678837 5.941990 5.326195 5.146973 6.820357 2.812895 3.059245 4.143908 3.896598 2.722402 3.083656 4.038532 2.598926 3.134404 1.638312 3.678151 4.449033 3.525274 3.878661 3.369615 2.831232 4.269114 4.906777 4.124857 3.778547 4.725728 3.820224 0.000000 5.198430 3.723522 4.378207 3.968806 3.604845 5.261432 4.634299 4.918053 6.110629 2.850824 2.834805 3.483346 3.381466 1.735104 2.163067 3.483849 2.906820 3.162542 2.086621 3.643236 4.328177 3.265458 3.239611 2.568404 3.016818 3.901761 4.675709 3.767900 3.176686 4.092541 3.291790 0.988089 0.000000 6.404412 2.598582 5.232824 4.823459 4.303840 6.768631 6.153332 5.718437 7.635568 1.940849 2.365805 4.346788 3.899364 3.094962 3.198158 4.797247 3.316759 3.788981 2.314432 4.648651 5.406371 4.488158 4.693309 4.081232 3.717446 4.291028 4.844909 4.359792 3.479722 4.393908 3.631811 0.974633 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2307,.0442,-.118;-4.1648,2.0644,1.1498;.671,3.3223,-2.2854;-1.0804,-3.5779,-.0145;-.8941,-3.2311,.8984;3.2635,-1.2598,-2.242;2.4279,-1.6836,-1.9629;-1.057,-4.54,.0321;3.6336,-1.7784,-2.9619;-3.3234,1.872,.7219;-3.5222,1.3187,-.0668;.5327,2.8169,-1.4769;-.1305,3.3078,-.9308;-.6618,.3598,-1.205;-1.5776,.3585,-1.5501;.3067,-2.6231,-.8218;1.3819,.9987,2.1637;1.8361,1.6066,1.4227;.3906,.9597,2.0164;2.2195,-1.2762,1.383;3.1259,-1.0718,1.0866;1.7432,-1.5357,.5579;.9157,-1.8717,-.9643;.3387,-1.1095,-1.1843;1.719,.0519,1.9405;-3.4461,-2.3403,-.7509;-4.1952,-2.8497,-.4283;-2.6332,-2.8402,-.5227;-3.4039,.2058,-1.4646;-3.9343,.3391,-2.2579;-3.4959,-.7528,-1.2156;-1.0546,.3966,1.4887;-.9204,.3528,.5107;-1.8829,.9006,1.587;-.5365,-2.3079,2.254;-.8244,-1.3835,2.1421;.3914,-2.2707,2.5183;-1.3339,3.7692,.1688;-2.1168,3.2221,.3735;-1.4854,4.6469,.5316;2.5519,2.2065,.3427;3.2251,1.566,.0283;4.0449,-.4263,-.9672;1.9843,2.4693,-.4088;5.1875,.1257,-.041;-.233,1.1972,-1.4837; 0.3092636 0.2521158 0.1902840 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.39D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 521 521 521 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55654910763 -1147.55654911 1 1.143862336318e+03 -5.636842092227e+03 1.875095638221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 -0.754797 0.323017 0.321961 -0.747767 0.426978 -0.676625 0.365930 0.314948 0.318347 -0.709547 0.380381 -0.738250 0.422679 -0.776320 0.380459 0.392075 -0.535307 0.445336 0.409828 -0.666064 0.359772 0.365437 -0.752014 0.379611 0.393177 -0.711990 0.307039 0.410153 -0.763647 0.315636 0.465471 -0.787113 0.413170 0.384685 -0.592011 0.343575 0.292288 -0.704050 0.395116 0.327405 -0.645480 0.378325 0.412843 0.388699 0.329585 0.397054 1.00000 -3.3776 0.7347 -3.3432 4.8088 -32.7651 -51.6869 -85.8508 -9.0978 -5.7952 0.5241 24.0025 5.0807 -29.0832 -9.0978 -5.7952 0.5241 -25.6401 -1.9600 -53.3358 -72.4174 -13.1475 -39.1496 1.9009 17.9416 -23.1081 -6.6282 -1739.1737 -1530.6387 -1071.1945 -84.1879 -81.4826 -25.8340 3.3177 -44.6610 6.4578 -760.4685 -574.9579 -546.4182 100.5666 -124.5722 -113.3007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF46 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5565491 RMSD=3.504e-09 Dipole=-0.4151777,0.9152491,1.6029238 Quadrupole=0.7444917,18.9271125,-19.6716041,-4.7089149,4.300429,7.1448854 PG=C01 [X(H31O15)] 0 -0.6750517466 -3.9610099413 -1.3118243067 0 -1.0893483299 4.666738165 -0.0614484117 0 -3.8457468512 -0.5719590041 1.2525485335 0 3.5804229845 0.2348805933 1.0593738013 0 3.4498312575 0.403364576 0.088408298 0 0.1812114359 -3.9632488249 1.2206897366 0 0.7765595218 -3.1946404684 1.323399717 0 4.5100542332 0.0191067326 1.1923095579 0 0.4447920315 -4.6306503396 1.8604896289 0 -1.1327265815 3.7161370026 0.0889175172 0 -0.7715807756 3.5510647277 0.9889367071 0 -3.1398350952 -0.3155608224 0.6490257753 0 -3.3784230436 0.5680117154 0.2729250081 0 -0.547855329 0.3464274402 1.2664574217 0 -0.5016409734 1.0982399808 1.8912808832 0 2.2655044232 -1.0874775311 1.1585854833 0 -0.6103711662 -0.4333983711 -2.6476913336 0 -1.4427860436 -0.9422224489 -2.2316987791 0 -0.4677255567 0.4385005002 -2.1730227205 0 1.2528440686 -1.9331712419 -1.7728437115 0 0.8531187204 -2.8201313872 -1.8412649934 0 1.363275498 -1.7870469448 -0.8025890701 0 1.4231014311 -1.5342450026 0.9431111851 0 0.7209542476 -0.8966708206 1.1934751389 0 0.1922013514 -1.0171689628 -2.3736452638 0 2.55032435 2.490187854 2.2934913345 0 3.2261004908 3.1724648827 2.3434303718 0 2.9695300562 1.6918607 1.9066872728 0 -0.0722334232 2.7914557014 2.4520033828 0 -0.3222484962 3.0821113524 3.3359694964 0 0.9210722292 2.7432071919 2.4359556583 0 0.1466837252 1.5086674086 -1.0953823583 0 -0.0751269618 1.0879400048 -0.2292942223 0 -0.1927207367 2.4178624895 -1.0055071468 0 2.853486657 0.6663670149 -1.4584864422 0 1.9815702181 1.1013482282 -1.4355488895 0 2.7509873362 -0.1126300741 -2.019701736 0 -3.3728632209 2.1104217137 -0.4277703075 0 -2.6855232995 2.7815955794 -0.25050991 0 -4.1008612761 2.5472225788 -0.8795165705 0 -2.3898144896 -1.7956634152 -1.5887814852 0 -1.9516532944 -2.6529900929 -1.4012699276 0 -0.4101735149 -4.1380922733 -0.3761408885 0 -2.7480366902 -1.430155725 -0.7556460255 0 -0.8710086466 -4.8121417154 -1.718309139 0 -1.4808278595 0.0461103956 1.2204373725 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6751,-3.961,-1.3118;-1.0893,4.6667,-.0614;-3.8457,-.572,1.2525;3.5804,.2349,1.0594;3.4498,.4034,.0884;.1812,-3.9632,1.2207;.7766,-3.1946,1.3234;4.5101,.0191,1.1923;.4448,-4.6307,1.8605;-1.1327,3.7161,.0889;-.7716,3.5511,.9889;-3.1398,-.3156,.649;-3.3784,.568,.2729;-.5479,.3464,1.2665;-.5016,1.0982,1.8913;2.2655,-1.0875,1.1586;-.6104,-.4334,-2.6477;-1.4428,-.9422,-2.2317;-.4677,.4385,-2.173;1.2528,-1.9332,-1.7728;.8531,-2.8201,-1.8413;1.3633,-1.787,-.8026;1.4231,-1.5342,.9431;.721,-.8967,1.1935;.1922,-1.0172,-2.3736;2.5503,2.4902,2.2935;3.2261,3.1725,2.3434;2.9695,1.6919,1.9067;-.0722,2.7915,2.452;-.3222,3.0821,3.336;.9211,2.7432,2.436;.1467,1.5087,-1.0954;-.0751,1.0879,-.2293;-.1927,2.4179,-1.0055;2.8535,.6664,-1.4585;1.9816,1.1013,-1.4355;2.751,-.1126,-2.0197;-3.3729,2.1104,-.4278;-2.6855,2.7816,-.2505;-4.1009,2.5472,-.8795;-2.3898,-1.7957,-1.5888;-1.9517,-2.653,-1.4013;-.4102,-4.1381,-.3761;-2.748,-1.4302,-.7556;-.871,-4.8121,-1.7183;-1.4808,.0461,1.2204; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF46/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 CONF46 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 1470.3766789483 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) -0.0491103673 0.000000 8.727721 0.000000 5.302356 6.063684 0.000000 6.429397 6.534858 7.472369 0.000000 6.166285 6.229202 7.451975 0.994090 0.000000 2.673354 8.816738 5.264813 5.404161 5.570749 0.000000 3.104658 8.197603 5.314997 4.437677 4.649433 0.977623 0.000000 6.999810 7.384152 8.376897 0.963558 1.578076 5.882078 4.927914 0.000000 3.430167 9.617113 5.937280 5.843574 6.124691 0.961376 1.568649 6.212331 0.000000 7.817297 0.963397 5.205985 5.939252 5.654582 7.872757 7.275175 6.835677 8.677321 0.000000 7.857104 1.564932 5.149691 5.471926 5.342217 7.578023 6.929152 6.357024 8.317429 0.983722 0.000000 4.817612 5.434388 0.963479 6.755238 6.652432 4.966063 4.907344 7.676455 5.739093 4.538369 4.546973 0.000000 5.507421 4.706509 1.574035 7.011064 6.832731 5.839656 5.703063 7.960819 6.645557 3.871396 4.025780 0.989483 0.000000 5.021726 4.552102 3.423407 4.134974 4.168038 4.371149 3.781069 5.069032 5.109748 3.617128 3.224402 2.745507 3.008043 0.000000 5.990489 4.110077 3.792175 4.254492 4.398560 5.151179 4.514987 5.173991 5.806623 3.240396 2.627440 3.240694 3.343066 0.978653 0.000000 4.796560 6.771596 6.133676 1.867481 2.184152 3.552210 2.585393 2.502732 4.044964 5.980541 5.546958 5.483904 5.948021 3.159543 3.601569 0.000000 3.772634 5.738420 5.069391 5.634863 4.967057 5.296302 5.031660 6.416317 6.249319 4.998052 5.396943 4.156972 4.146677 3.991566 4.791660 4.815207 0.000000 3.247871 6.024562 4.248682 6.119588 5.579535 4.866514 4.757899 6.934284 5.823526 5.213608 5.568899 3.401655 3.507227 3.833877 4.695551 5.026584 1.060597 0.000000 4.487799 4.766881 4.915953 5.184337 4.523556 5.595874 5.193547 6.023259 6.542033 4.037512 4.447288 3.958881 3.804155 3.441645 4.117641 4.571517 1.002929 1.691325 0.000000 2.835745 7.209268 6.082888 4.259053 3.708155 3.772380 3.377110 4.817981 4.596787 6.408727 6.465491 5.270460 5.647098 4.204336 5.068874 3.214647 2.546811 2.908427 2.957250 0.000000 1.979196 7.936885 6.058490 5.018465 4.566999 3.336726 3.187667 5.535072 4.140978 7.098732 7.158340 5.330863 5.818527 4.652716 5.578612 3.741126 2.913524 2.991682 3.531766 0.975274 0.000000 3.023279 6.943774 5.730091 3.531408 3.153648 3.197935 2.616368 4.140535 4.002709 6.108178 6.021845 4.954842 5.402475 3.533424 4.365745 2.269277 3.021928 3.260378 3.191193 0.987391 1.551248 0.000000 3.921246 6.765629 5.364933 2.792375 2.931294 2.742152 1.821963 3.464719 3.374374 5.901560 5.538872 4.732026 5.284247 2.743383 3.396121 0.977585 4.270918 4.317780 4.144544 2.750371 3.119477 1.764924 0.000000 4.197086 5.983607 4.578612 3.078141 3.218390 3.113834 2.302311 3.898196 3.803127 5.092561 4.695940 3.942056 4.449450 1.777779 2.441586 1.556682 4.091651 4.051625 3.811686 3.186893 3.595388 2.278073 0.980915 0.000000 3.247428 6.268606 5.445413 4.983301 4.323399 4.647446 4.330242 5.695064 5.572158 5.497621 5.753659 4.553159 4.718738 3.956947 4.811026 4.096362 1.029569 1.642848 1.610815 1.524790 1.992715 2.105313 3.575382 3.608109 0.000000 8.063455 4.850807 7.167289 2.769578 3.166439 6.957761 6.033622 3.340566 7.438218 4.464075 3.723221 6.553961 6.551908 3.905026 3.378429 3.764150 6.553826 6.942890 5.767824 6.146921 6.940908 5.411981 4.392063 4.003429 6.296385 0.000000 8.914389 5.161336 8.075999 3.225484 3.578141 7.839025 6.897880 3.594062 8.298043 4.937386 4.237859 7.454023 7.395262 4.836228 4.289861 4.524789 7.254796 7.724051 6.443389 6.848721 7.684655 6.161519 5.231139 4.914877 7.000598 0.961597 0.000000 7.456322 5.403513 7.211156 1.792741 2.279704 6.342364 5.387693 2.383622 6.808126 4.922448 4.277244 6.552541 6.650468 3.819959 3.521598 2.963111 6.170477 6.597967 5.479934 5.443052 6.235737 4.692870 3.705088 3.502179 5.776993 0.981161 1.564852 0.000000 7.754069 3.296763 5.195253 4.670909 4.867700 6.870691 6.150410 5.501828 7.463569 2.750247 1.790714 4.723818 4.541253 2.758604 1.834606 4.709997 6.057736 6.144578 5.204198 6.475126 7.125892 5.797909 4.819177 3.976848 6.153246 2.644560 3.322042 3.280062 0.000000 8.445828 3.826478 5.487068 5.340455 5.652515 7.373261 6.682472 6.109699 7.889999 3.406202 2.435237 5.167459 5.004312 3.437695 2.460702 5.368700 6.945936 6.960589 6.112188 7.330344 7.938622 6.608885 5.484776 4.637808 7.047585 3.112685 3.685658 3.848565 0.963527 0.000000 7.844743 3.738822 5.925651 3.906255 4.168988 6.855714 6.042905 4.674203 7.411598 3.266997 2.368876 5.388891 5.281651 3.044672 2.242030 4.255974 6.187052 6.399782 5.336957 6.300205 7.017832 5.586315 4.558203 3.851301 6.148491 1.654925 2.346482 2.362548 0.994606 1.571855 0.000000 5.535293 3.545449 5.077528 4.249244 3.678837 5.941990 5.326195 5.146973 6.820357 2.812895 3.059245 4.143908 3.896598 2.722402 3.083656 4.038532 2.598926 3.134404 1.638312 3.678151 4.449033 3.525274 3.878661 3.369615 2.831232 4.269114 4.906777 4.124857 3.778547 4.725728 3.820224 0.000000 5.198430 3.723522 4.378207 3.968806 3.604845 5.261432 4.634299 4.918053 6.110629 2.850824 2.834805 3.483346 3.381466 1.735104 2.163067 3.483849 2.906820 3.162542 2.086621 3.643236 4.328177 3.265458 3.239611 2.568404 3.016818 3.901761 4.675709 3.767900 3.176686 4.092541 3.291790 0.988089 0.000000 6.404412 2.598582 5.232824 4.823459 4.303840 6.768631 6.153332 5.718437 7.635568 1.940849 2.365805 4.346788 3.899364 3.094962 3.198158 4.797247 3.316759 3.788981 2.314432 4.648651 5.406371 4.488158 4.693309 4.081232 3.717446 4.291028 4.844909 4.359792 3.479722 4.393908 3.631811 0.974633 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2307,.0442,-.118;-4.1648,2.0644,1.1498;.671,3.3223,-2.2854;-1.0804,-3.5779,-.0145;-.8941,-3.2311,.8984;3.2635,-1.2598,-2.242;2.4279,-1.6836,-1.9629;-1.057,-4.54,.0321;3.6336,-1.7784,-2.9619;-3.3234,1.872,.7219;-3.5222,1.3187,-.0668;.5327,2.8169,-1.4769;-.1305,3.3078,-.9308;-.6618,.3598,-1.205;-1.5776,.3585,-1.5501;.3067,-2.6231,-.8218;1.3819,.9987,2.1637;1.8361,1.6066,1.4227;.3906,.9597,2.0164;2.2195,-1.2762,1.383;3.1259,-1.0718,1.0866;1.7432,-1.5357,.5579;.9157,-1.8717,-.9643;.3387,-1.1095,-1.1843;1.719,.0519,1.9405;-3.4461,-2.3403,-.7509;-4.1952,-2.8497,-.4283;-2.6332,-2.8402,-.5227;-3.4039,.2058,-1.4646;-3.9343,.3391,-2.2579;-3.4959,-.7528,-1.2156;-1.0546,.3966,1.4887;-.9204,.3528,.5107;-1.8829,.9006,1.587;-.5365,-2.3079,2.254;-.8244,-1.3835,2.1421;.3914,-2.2707,2.5183;-1.3339,3.7692,.1688;-2.1168,3.2221,.3735;-1.4854,4.6469,.5316;2.5519,2.2065,.3427;3.2251,1.566,.0283;4.0449,-.4263,-.9672;1.9843,2.4693,-.4088;5.1875,.1257,-.041;-.233,1.1972,-1.4837; 0.3092636 0.2521158 0.1902840 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.88D-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= 929 924 924 924 929 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56926289929 -1147.59905868821 -0.029795788925 -1147.59920137899 -0.000142690777 -1147.59927317095 -0.000071791958 -1147.59928731651 -0.000014145559 -1147.59928765976 -0.000000343250 -1147.59928771937 -0.000000059616 -1147.59928772444 -0.000000005063 -1147.59928772456 -0.000000000125 -1147.59928772 9 1.143748307802e+03 -5.636923204219e+03 1.875248040111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.23633 3.24168 3.24833 3.25328 3.25849 3.26296 3.26757 3.27933 3.28260 3.28383 3.29522 3.29688 3.29754 3.30322 3.30869 3.31341 3.31957 3.32924 3.33301 3.33768 3.34212 3.34898 3.35515 3.36489 3.36832 3.38020 3.38327 3.39335 3.39774 3.39982 3.40822 3.41482 3.42210 3.42491 3.43306 3.43968 3.44781 3.45478 3.45867 3.46476 3.47435 3.47812 3.48628 3.49780 3.50425 3.52224 3.53170 3.54570 3.55729 3.65408 3.67526 3.68377 3.69690 3.70561 3.72401 3.73588 3.75256 3.76837 3.78176 3.81539 3.82796 3.85722 3.86462 3.87351 3.87573 3.89244 3.90325 3.90917 3.92156 3.92800 3.93174 3.94394 3.94742 3.97941 3.99137 3.99960 4.00633 4.00816 4.01186 4.01452 4.03678 4.04355 4.05504 4.06775 4.08079 4.08692 4.08997 4.10470 4.11031 4.11878 4.13099 4.15811 4.17317 4.18699 4.20862 4.21361 4.22216 4.23063 4.23771 4.24362 4.25542 4.26328 4.27206 4.27823 4.28869 4.29487 4.30418 4.31515 4.33007 4.35310 4.39553 4.50268 4.51518 4.52849 4.53032 4.53357 4.53498 4.54039 4.54911 4.55456 4.58487 4.59976 4.60751 4.61619 4.61812 4.65135 4.69303 4.70368 4.71006 4.72264 4.72887 4.73688 4.74619 4.75753 4.75916 4.75985 4.77269 4.77751 4.79708 4.80367 4.80870 4.82064 4.92446 4.93392 4.93693 4.96087 4.97279 4.98849 5.00437 5.01189 5.01590 5.02506 5.03887 5.04523 5.05022 5.06600 5.07159 5.08085 5.08495 5.09270 5.10206 5.11193 5.11584 5.11818 5.12483 5.13039 5.13380 5.13795 5.14188 5.14871 5.15603 5.16349 5.16558 5.17537 5.18584 5.18867 5.19984 5.20444 5.20910 5.21529 5.22096 5.22646 5.23422 5.24248 5.25006 5.25258 5.25618 5.26296 5.27083 5.27433 5.27617 5.28198 5.29555 5.29698 5.29865 5.30823 5.32548 5.32684 5.33269 5.33579 5.34530 5.34728 5.34783 5.35267 5.35706 5.37129 5.37843 5.38216 5.39770 5.40269 5.40837 5.42538 5.42878 5.43486 5.44145 5.44212 5.44685 5.45192 5.45660 5.45907 5.46265 5.46598 5.46965 5.47176 5.47664 5.48060 5.49191 5.49970 5.50369 5.50943 5.51859 5.52788 5.53859 5.55098 5.57123 5.57608 5.58317 5.59437 5.61089 5.61277 5.62074 5.63180 5.64041 5.64940 5.65452 5.66332 5.67792 5.67920 5.68117 5.69299 5.70988 5.71325 5.71545 5.73047 5.73996 5.74708 5.76204 5.77687 5.80415 5.83506 5.86292 6.58137 6.67503 6.80251 6.82170 6.82941 6.84109 6.84839 6.85671 6.87004 6.87238 6.87682 6.88262 6.88454 6.89221 6.90143 6.91054 6.91434 6.92036 6.92229 6.92457 6.93004 6.94011 6.94750 6.95626 6.97390 6.98497 7.00326 7.01875 7.02821 7.05147 7.08371 14.23347 14.23711 14.24034 14.24826 14.24948 14.25010 14.25204 14.25919 14.26291 14.26828 14.26957 14.27306 14.27982 14.28348 14.28805 14.29005 14.29565 14.29757 14.30408 14.30908 14.31151 14.31997 14.32151 14.32472 14.33238 14.33850 14.33985 14.34216 14.34788 14.35050 14.35471 14.36102 14.36634 14.37093 14.37341 14.37935 14.38025 14.39204 14.39380 14.40035 14.40994 14.41142 14.42021 14.42714 14.45260 14.54160 14.55221 14.55694 14.55870 14.56138 14.56512 14.57470 14.57722 14.58315 14.58489 14.58840 14.59498 14.60541 14.61096 14.71126 14.80096 14.91233 14.91727 14.91953 14.92121 14.93190 14.93458 14.93918 14.95744 14.95862 14.96343 14.97571 14.97913 14.97955 14.98202 49.87324 49.88851 49.89530 49.90368 49.90905 49.91111 49.92188 49.92440 49.92993 49.94400 49.94669 49.96119 49.96986 49.99097 50.01691 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 -0.698498 0.277913 0.274927 -0.758074 0.489524 -0.645422 0.383966 0.269116 0.255646 -0.661309 0.402912 -0.735312 0.455690 -0.793971 0.375124 0.364475 -0.728678 0.573780 0.431566 -0.723872 0.315527 0.440421 -0.747841 0.397150 0.529977 -0.652895 0.241752 0.415004 -0.747445 0.266030 0.497015 -0.803145 0.513655 0.342113 -0.566068 0.316367 0.252471 -0.632577 0.386118 0.256208 -0.738302 0.404712 0.432283 0.394610 0.282391 0.394968 1.00000 -3.1777 0.7819 -3.0895 4.5005 -33.2732 -51.7963 -84.7973 -8.3200 -5.3250 0.5279 23.3491 4.8259 -28.1750 -8.3200 -5.3250 0.5279 -23.5853 -1.9887 -50.4603 -69.6833 -11.9233 -37.5405 2.5274 17.5324 -21.3763 -6.5112 -1758.3067 -1540.7086 -1062.6964 -77.2529 -75.5466 -19.1887 3.4075 -42.9513 4.2137 -762.6347 -570.1313 -542.1588 99.6017 -119.5976 -109.2798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF46 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5992877 RMSD=6.337e-09 Dipole=-0.4192669,0.8751971,1.4809914 Quadrupole=0.7352993,18.1318176,-18.8671169,-4.2840211,4.3070195,7.1458084 PG=C01 [X(H31O15)] 0 -0.6750517466 -3.9610099413 -1.3118243067 0 -1.0893483299 4.666738165 -0.0614484117 0 -3.8457468512 -0.5719590041 1.2525485335 0 3.5804229845 0.2348805933 1.0593738013 0 3.4498312575 0.403364576 0.088408298 0 0.1812114359 -3.9632488249 1.2206897366 0 0.7765595218 -3.1946404684 1.323399717 0 4.5100542332 0.0191067326 1.1923095579 0 0.4447920315 -4.6306503396 1.8604896289 0 -1.1327265815 3.7161370026 0.0889175172 0 -0.7715807756 3.5510647277 0.9889367071 0 -3.1398350952 -0.3155608224 0.6490257753 0 -3.3784230436 0.5680117154 0.2729250081 0 -0.547855329 0.3464274402 1.2664574217 0 -0.5016409734 1.0982399808 1.8912808832 0 2.2655044232 -1.0874775311 1.1585854833 0 -0.6103711662 -0.4333983711 -2.6476913336 0 -1.4427860436 -0.9422224489 -2.2316987791 0 -0.4677255567 0.4385005002 -2.1730227205 0 1.2528440686 -1.9331712419 -1.7728437115 0 0.8531187204 -2.8201313872 -1.8412649934 0 1.363275498 -1.7870469448 -0.8025890701 0 1.4231014311 -1.5342450026 0.9431111851 0 0.7209542476 -0.8966708206 1.1934751389 0 0.1922013514 -1.0171689628 -2.3736452638 0 2.55032435 2.490187854 2.2934913345 0 3.2261004908 3.1724648827 2.3434303718 0 2.9695300562 1.6918607 1.9066872728 0 -0.0722334232 2.7914557014 2.4520033828 0 -0.3222484962 3.0821113524 3.3359694964 0 0.9210722292 2.7432071919 2.4359556583 0 0.1466837252 1.5086674086 -1.0953823583 0 -0.0751269618 1.0879400048 -0.2292942223 0 -0.1927207367 2.4178624895 -1.0055071468 0 2.853486657 0.6663670149 -1.4584864422 0 1.9815702181 1.1013482282 -1.4355488895 0 2.7509873362 -0.1126300741 -2.019701736 0 -3.3728632209 2.1104217137 -0.4277703075 0 -2.6855232995 2.7815955794 -0.25050991 0 -4.1008612761 2.5472225788 -0.8795165705 0 -2.3898144896 -1.7956634152 -1.5887814852 0 -1.9516532944 -2.6529900929 -1.4012699276 0 -0.4101735149 -4.1380922733 -0.3761408885 0 -2.7480366902 -1.430155725 -0.7556460255 0 -0.8710086466 -4.8121417154 -1.718309139 0 -1.4808278595 0.0461103956 1.2204373725