Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF11 gas EM64L-G16RevC.01 4-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.892,-.625,.8066;1.9501,-2.7048,-3.1369;2.2747,1.2896,.7316;-.5685,1.3576,-.4533;-1.0675,.6087,-.0487;.4337,.1014,3.6663;.4441,-.7154,3.1355;-.6823,2.1192,.1722;-.4864,.406,3.6201;1.4505,-2.1056,-2.5791;1.8083,-1.194,-2.7618;2.0778,.8061,-.0869;1.1205,.9745,-.2289;.1495,-2.0518,1.8764;.9019,-2.058,1.2008;.0515,-2.9515,2.1932;2.0542,-1.9156,.1789;2.2036,-.947,.1316;1.8252,-2.1656,-.7333;-.731,3.1288,1.5247;.1517,2.9601,1.8971;-1.3367,2.6414,2.1023;-2.1807,1.0129,2.8962;-3.0048,.9522,3.3809;-2.2505,.3982,2.13;-1.2649,-1.4802,-3.1768;-.3855,-1.8559,-3.0017;-1.1018,-.5283,-3.2752;1.7364,2.0394,2.4559;2.3403,2.45,3.0769;1.3096,1.2797,2.9386;-2.9507,-1.9475,-1.1944;-2.3224,-1.8087,-1.9506;-3.8242,-1.7576,-1.5381;-.4474,1.2514,-3.0682;-.5732,1.3919,-2.0956;-.8239,2.0108,-3.5152;2.2524,.3846,-2.9331;2.4819,.6889,-2.0419;-1.2106,-1.2412,1.1542;1.4078,.8227,-3.1342;-2.3978,-1.1202,.1089; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520696/Gau-2653261.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520696/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF11/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 14H2O CONF11 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 12 14 14 14 15 17 17 20 20 21 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 39 15 16 40 17 18 19 21 22 29 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7128 1.7108 0.9822 0.9939 0.9591 0.9708 1.9558 0.9867 0.9921 1.7464 1.6427 0.9741 0.9703 1.6386 1.8597 1.6885 1.9398 0.9962 1.8844 1.9005 1.6488 0.9824 1.7711 1.9997 1.0112 0.9589 1.7403 1.5467 0.9811 0.9732 0.9728 0.9685 1.9161 0.958 0.9848 0.9722 0.9707 1.6522 0.9586 0.996 0.9929 0.9577 1.6397 0.9907 0.9583 1.9053 0.9693 0.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 25 25 40 12 5 5 5 8 8 13 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 7 15 15 16 15 15 18 10 8 8 21 20 9 9 24 1 27 27 28 10 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 21 23 23 23 25 26 26 26 27 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 39 41 25 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 23 11 19 27 19 27 27 13 18 39 18 39 39 15 16 40 16 40 40 18 19 19 17 21 22 22 29 24 25 25 23 28 33 33 26 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 38 38 93.2306 107.1357 104.6723 104.2912 137.2565 106.789 151.4549 105.4332 105.6624 115.1118 101.4382 127.8764 97.8066 104.3232 110.8108 105.0732 160.7666 106.1362 116.4995 117.1315 97.8948 100.7228 114.461 103.5351 111.9994 144.3336 104.8758 93.7642 92.7693 109.8091 117.8263 94.0171 106.9202 107.8883 119.6193 103.66 114.8495 104.142 163.0816 100.1769 101.2337 104.5952 160.9872 122.8751 99.0327 107.0414 163.8049 104.198 111.6147 112.194 164.7221 98.8984 124.1894 104.6419 120.2711 98.8288 106.4247 106.0257 108.7509 119.5263 107.1957 100.9253 123.006 105.5936 102.6425 104.7328 150.3911 160.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 4 10 4 14 12 6 26 4 1 1 1 6 4 10 4 14 12 6 26 4 1 1 5 7 8 11 13 15 18 31 33 36 40 42 5 7 8 11 13 15 18 31 33 36 40 42 4 14 20 38 12 17 17 29 32 35 14 32 4 14 20 38 12 17 17 29 32 35 14 32 2 3 3 1 2 4 1 2 3 10 2 2 2 3 3 1 2 4 1 2 3 10 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.4896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0623 170.9318 172.7225 182.6849 175.4641 168.081 179.9652 177.4302 168.1448 182.379 168.924 184.5873 193.5909 191.6399 180.5051 178.8018 176.6348 173.5899 173.0256 177.4227 181.8747 168.7218 181.7418 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 40 42 5 5 25 25 40 40 29 29 29 12 12 12 5 5 5 8 8 8 36 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 31 7 7 7 9 9 9 6 6 2 2 19 19 27 27 2 11 27 2 11 19 3 3 13 13 39 39 3 13 18 7 7 16 16 40 40 15 18 8 22 20 20 20 9 24 28 33 27 27 28 28 36 37 11 41 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 21 21 21 23 23 26 26 26 26 26 26 35 35 38 38 38 38 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 25 25 25 32 32 32 32 32 32 12 12 12 29 29 29 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 9 9 29 29 29 29 29 29 23 23 38 38 38 38 38 38 19 19 19 27 27 27 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 21 21 29 29 29 25 25 27 27 32 32 32 32 41 41 39 39 41 41 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 39 21 30 31 3 18 39 3 18 39 3 18 39 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 23 23 3 21 30 3 21 30 24 25 39 41 39 41 39 41 17 17 17 26 26 26 15 19 15 19 15 19 38 38 38 18 19 18 19 18 19 10 10 29 29 3 30 31 1 1 10 10 34 42 34 42 38 38 12 12 35 35 -1.8403 103.6523 -148.6533 -107.2089 -1.7163 105.9781 138.923 -115.5844 -7.89 74.7133 -36.2552 -161.0139 -20.7747 -131.7432 103.4981 -173.1064 75.9251 -48.8336 -57.5725 51.0244 -173.3487 29.2057 -91.4711 139.2418 18.565 -81.3432 157.98 27.4939 -84.967 144.3168 -48.9372 174.7443 52.6859 -94.6366 22.9748 117.1862 15.024 132.6353 -133.1532 146.1011 -96.2875 -2.076 98.88 -6.9838 -8.2517 -114.1154 -116.7518 137.3844 120.8502 -109.2219 -20.502 109.4259 -129.9711 -0.0432 133.1455 -100.4514 24.2771 24.7546 151.1577 -84.1137 -58.8199 57.8283 3.4908 103.9705 -131.7561 -107.4796 -6.9999 117.2735 159.6209 42.4871 -125.064 126.5367 -3.8873 -112.2866 111.8761 3.4768 126.8498 14.3515 -91.2795 -135.7593 -21.2483 82.6219 61.5527 178.9223 -48.5192 68.8503 -142.7425 -25.373 -161.5159 -41.9161 63.1993 -35.8991 -147.8539 -165.2065 82.8387 63.6935 -48.2612 112.2319 -0.4167 -40.2733 64.2793 58.6459 -162.7674 -47.8079 -32.5211 -161.1001 14.2348 -107.0548 -165.4527 65.9125 78.6666 -49.9682 51.8757 170.8502 -45.4841 62.4753 39.7482 -70.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1301.3811174392 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.53D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 21 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00154 0.00366 0.00390 0.00437 0.00529 0.00601 0.00648 0.00681 0.00735 0.00777 0.00841 0.00924 0.00968 0.01024 0.01125 0.01240 0.01509 0.01592 0.01890 0.02013 0.02204 0.02295 0.02425 0.02580 0.02824 0.02937 0.03141 0.03271 0.03479 0.03578 0.03647 0.03805 0.03940 0.04034 0.04076 0.04191 0.04392 0.04492 0.04622 0.04692 0.04824 0.04878 0.04948 0.04981 0.05130 0.05204 0.05402 0.05429 0.05557 0.05651 0.05700 0.05828 0.05965 0.06090 0.06254 0.06302 0.06442 0.06517 0.06661 0.06841 0.07002 0.07087 0.07373 0.07540 0.07674 0.07801 0.07974 0.08028 0.08165 0.08341 0.08562 0.08633 0.09344 0.09581 0.09876 0.10020 0.10335 0.11160 0.11368 0.11606 0.12347 0.12795 0.13091 0.13314 0.14042 0.14371 0.16259 0.16468 0.17593 0.18110 0.21038 0.39329 0.41266 0.42540 0.43444 0.44621 0.45222 0.46179 0.47321 0.47767 0.47963 0.49066 0.49379 0.49819 0.50198 0.50547 0.51277 0.51548 0.51966 0.52342 0.52539 0.54110 0.54517 0.55608 0.55707 0.55802 0.55915 0.55921 0.56228 -1.43757132e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 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1.71812 2.17344 1.80922 2.14235 1.67260 1.86367 1.86961 1.91549 2.29960 1.87284 1.78215 2.18288 1.88889 1.84842 1.82872 2.65305 2.79264 3.20127 3.07541 2.96173 2.94377 3.16234 3.02833 2.94746 3.10724 3.05307 2.87430 3.16326 2.87756 3.23911 3.35809 3.34665 3.15015 3.12491 3.05124 3.04875 2.96662 3.12201 3.17308 2.91815 3.16280 0.02473 1.82083 -2.58265 -1.85258 -0.05649 1.82322 2.44165 -2.04544 -0.16573 1.26737 -0.64888 -2.84317 -0.39189 -2.30814 1.78075 -3.06112 1.30582 -0.88847 -1.03492 0.89962 -2.99965 0.51353 -1.87239 2.36010 -0.02582 -1.43617 2.46110 0.49994 -1.45850 2.58054 -0.83783 3.00212 0.87525 -1.65610 0.42504 2.04231 0.24483 2.32597 -2.33995 2.52398 -1.67807 -0.06080 1.75455 -0.11556 -0.11212 -1.98222 -1.92956 2.48352 2.05663 -1.89621 -0.48292 1.84742 -2.32135 0.00899 2.29042 -1.77656 0.43337 0.28961 2.50581 -1.56745 -1.10984 1.03913 0.16341 1.88426 -2.20720 -1.83832 -0.11748 2.07425 2.87391 0.81176 -2.20046 2.16424 -0.00706 -1.92554 1.87003 -0.04845 2.25305 0.25256 -1.54345 -2.35205 -0.32193 1.44485 1.05390 -3.05963 -0.87436 1.29530 -2.54254 -0.37288 -2.85807 -0.73522 1.08194 -0.54045 -2.56890 -2.81897 1.43577 1.12210 -0.90635 2.01998 -0.04667 -0.67228 1.17323 0.95146 -2.87142 -0.87735 -0.53417 -2.81301 0.27377 -1.96228 -2.47836 1.22872 1.68072 -0.89538 0.94945 3.06985 -0.88024 1.08607 0.76307 -1.23184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001383 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.952493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 12 14 14 14 15 17 17 20 20 21 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 39 15 16 40 17 18 19 21 22 29 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.776 1.7392 0.9816 0.9871 0.962 0.9747 1.917 0.9842 0.99 1.7726 1.6913 0.9768 0.9734 1.6753 1.8566 1.7286 1.9132 0.9968 1.8867 1.8898 1.674 0.9837 1.8036 1.9239 1.0054 0.9619 1.7854 1.6053 0.9811 0.9751 0.9743 0.9722 1.9316 0.9616 0.9871 0.975 0.9738 1.6909 0.9619 0.9956 0.9912 0.9602 1.7069 0.9904 0.9616 1.904 0.9743 0.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 25 25 40 12 5 5 5 8 8 13 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 7 15 15 16 15 15 18 10 8 8 21 20 9 9 24 1 27 27 28 10 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 21 23 23 23 25 26 26 26 27 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 39 41 25 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 23 11 19 27 19 27 27 13 18 39 18 39 39 15 16 40 16 40 40 18 19 19 17 21 22 22 29 24 25 25 23 28 33 33 26 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 38 38 92.1005 109.3008 103.948 106.5533 135.844 106.2887 153.4681 105.2801 106.1271 116.5631 99.1951 128.236 97.1315 104.7107 114.6826 108.9521 162.105 106.8054 120.3577 120.4047 97.6126 99.9308 107.0727 103.7637 113.6568 143.2601 103.9241 95.3232 91.1645 109.7736 118.9255 91.1086 107.0145 106.4915 122.2762 105.7589 120.0349 104.6974 162.6918 103.1565 101.2309 105.3012 159.676 124.6433 98.8096 107.2503 160.2962 104.7637 117.1411 114.5119 164.9664 98.4473 124.5402 103.6499 122.74 95.8319 106.7777 107.1197 109.7494 131.7625 107.3046 102.1114 125.0785 108.2219 105.9058 104.7718 152.0035 160.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 4 10 4 14 12 6 26 4 1 1 1 6 4 10 4 14 12 6 26 4 1 5 7 8 11 13 15 18 31 33 36 40 42 5 7 8 11 13 15 18 31 33 36 40 4 14 20 38 12 17 17 29 32 35 14 32 4 14 20 38 12 17 17 29 32 35 14 2 3 3 1 2 4 1 2 3 10 2 2 2 3 3 1 2 4 1 2 3 10 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2086 169.7065 168.6933 181.1889 173.5014 168.8863 178.0359 174.9276 164.6746 181.2406 164.859 185.5883 192.4012 191.7464 180.4892 179.039 174.8092 174.6757 169.9774 178.8755 181.8255 167.1868 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 40 42 5 5 25 25 40 40 29 29 29 12 12 12 5 5 5 8 8 8 36 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 31 7 7 7 9 9 9 6 6 2 2 19 19 27 27 2 11 27 2 11 19 3 3 13 13 39 39 3 13 18 7 7 16 16 40 40 15 18 8 22 20 20 20 9 24 28 33 27 27 28 28 36 37 11 41 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 21 21 21 23 23 26 26 26 26 26 26 35 35 38 38 38 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 25 25 25 32 32 32 32 32 32 12 12 12 29 29 29 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 9 9 29 29 29 29 29 29 23 23 38 38 38 38 38 38 19 19 19 27 27 27 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 21 21 29 29 29 25 25 27 27 32 32 32 32 41 41 39 39 41 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 39 21 30 31 3 18 39 3 18 39 3 18 39 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 23 23 3 21 30 3 21 30 24 25 39 41 39 41 39 41 17 17 17 26 26 26 15 19 15 19 15 19 38 38 38 18 19 18 19 18 19 10 10 29 29 3 30 31 1 1 10 10 34 42 34 42 38 38 12 12 35 1.4118 104.3167 -147.9586 -106.157 -3.2521 104.4726 139.8695 -117.2256 -9.5008 72.6185 -37.1779 -162.9031 -22.4606 -132.257 102.0178 -175.3684 74.8352 -50.89 -59.3001 51.5517 -171.8834 29.4368 -107.2614 135.2372 -1.461 -82.2806 141.0212 28.6445 -83.5522 147.8424 -48.0064 171.999 50.1442 -94.8891 24.3578 117.0153 14.0254 133.2723 -134.0702 144.6058 -96.1473 -3.4898 100.5272 -6.6194 -6.4308 -113.5774 -110.5883 142.2651 117.8213 -108.6545 -27.6713 105.8529 -133.0072 0.517 131.2284 -101.7863 24.838 16.5886 143.5739 -89.8018 -63.6134 59.5238 9.3562 107.9595 -126.4738 -105.3417 -6.7384 118.8283 164.6783 46.5244 -126.0739 124.0093 -0.4083 -110.325 107.1607 -2.7561 129.1367 14.534 -88.3549 -134.7828 -18.4833 82.7299 60.3742 -175.3024 -50.1013 74.2221 -145.674 -21.3507 -163.7271 -42.1072 61.9932 -30.9504 -147.1808 -161.5023 82.2673 64.2942 -51.9361 115.6769 -2.7462 -38.4838 67.2588 54.483 -164.5345 -50.2898 -30.599 -161.1761 15.7363 -112.3781 -142.0221 70.3734 96.2787 -51.3258 54.4576 175.9537 -50.431 62.2248 43.6418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0451969555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.892,-.625,.8066;1.9501,-2.7048,-3.1369;2.2747,1.2896,.7316;-.5685,1.3576,-.4533;-1.0675,.6087,-.0487;.4337,.1014,3.6663;.4441,-.7153,3.1355;-.6823,2.1192,.1722;-.4864,.406,3.6201;1.4505,-2.1056,-2.5791;1.8083,-1.194,-2.7618;2.0778,.806,-.0869;1.1205,.9745,-.2289;.1495,-2.0518,1.8764;.9019,-2.058,1.2008;.0515,-2.9515,2.1932;2.0542,-1.9156,.1789;2.2036,-.947,.1316;1.8252,-2.1657,-.7333;-.7311,3.1288,1.5247;.1517,2.9601,1.8971;-1.3367,2.6414,2.1023;-2.1807,1.0129,2.8962;-3.0048,.9522,3.3809;-2.2505,.3982,2.13;-1.2649,-1.4802,-3.1768;-.3855,-1.8559,-3.0017;-1.1018,-.5283,-3.2752;1.7364,2.0393,2.4559;2.3403,2.45,3.0769;1.3096,1.2797,2.9386;-2.9507,-1.9475,-1.1944;-2.3224,-1.8087,-1.9506;-3.8242,-1.7576,-1.5381;-.4474,1.2514,-3.0682;-.5732,1.3919,-2.0956;-.8239,2.0108,-3.5152;2.2524,.3846,-2.9331;2.4819,.6889,-2.0418;-1.2106,-1.2412,1.1542;1.4078,.8227,-3.1342;-2.3978,-1.1202,.1089; 0.000000 5.885488 0.000000 4.586155 5.570087 0.000000 2.696259 5.481597 3.080933 0.000000 1.712759 5.442654 3.498952 0.986652 0.000000 3.756895 7.513796 3.662396 4.421884 4.038811 0.000000 3.299937 6.750525 3.626254 4.266390 3.765317 0.974075 0.000000 3.065403 6.414855 3.121638 0.992092 1.574390 4.186328 4.252614 0.000000 3.309743 7.827560 4.092416 4.183887 3.720080 0.970319 1.535576 3.855076 0.000000 4.982724 0.959080 4.813254 4.537480 4.484492 6.701421 5.966803 5.474208 6.963449 0.000000 5.172021 1.563135 4.311533 4.181950 4.345220 6.699781 6.071946 5.078216 6.968072 0.996228 0.000000 4.313485 4.652392 0.970840 2.727902 3.151762 4.157625 3.920184 3.067515 4.525192 3.883584 3.350764 0.000000 3.564539 4.762540 1.534268 1.746361 2.225669 4.050438 3.825227 2.172830 4.209527 3.888335 3.404522 0.982360 0.000000 2.710721 5.366710 4.122098 4.191260 3.502213 2.814359 1.859668 4.581832 3.079862 4.641840 4.999993 3.967375 3.812240 0.000000 3.164642 4.509224 3.648431 4.069927 3.542797 3.310655 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0.3886809 0.2570598 0.2357768 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.75D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 4.37808064e-01 9.21775516e-01 -1.68085268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000068766 0.000652479 0.000191571 0.001603529 -0.002404607 -0.001975373 0.000455746 0.001811723 0.002492099 0.000835307 -0.000249862 -0.000684211 -0.001052713 -0.000074665 0.000501206 0.001540216 0.000950721 0.000567284 -0.000493417 -0.003032420 -0.001153684 -0.000445670 0.000110225 -0.000608685 -0.003590621 0.000755797 0.000179382 -0.002778146 -0.000350619 0.002405856 0.001308482 0.000566108 -0.001200712 0.002375630 -0.001641006 -0.002512851 -0.001843390 0.001195405 -0.000094618 -0.000862963 0.002526553 0.001457073 0.000052148 -0.001332741 0.000384927 -0.000291020 -0.003035792 0.001346515 0.001136275 -0.000684634 0.000460296 0.000899250 0.001631468 -0.000591384 -0.000006925 -0.000872631 -0.002781120 -0.000080978 0.001414158 -0.001709238 0.002684485 0.000098377 0.001504697 -0.002348797 -0.001445031 0.002766590 0.004505351 0.002871186 0.000348585 -0.003077874 0.000000391 0.001837974 -0.001629147 -0.001899552 -0.001892547 -0.001650156 -0.001444962 0.000280224 0.003385571 -0.001287329 -0.000045996 0.000996406 0.003498098 -0.000899858 -0.000861598 0.000953188 -0.004538232 0.002321616 0.001463983 0.002058252 0.000485987 -0.000577502 0.001735631 0.000261104 -0.000776347 0.001911475 -0.000100278 -0.000037334 -0.001584624 -0.003698251 -0.000534623 -0.001441561 0.002125567 -0.003937864 -0.002057288 -0.000763835 0.001504698 0.001780903 -0.001386223 0.002670526 -0.001747496 0.000414450 -0.001648099 -0.000818486 0.001222932 0.001770409 0.003342171 0.000248634 -0.001412221 0.000584407 -0.002369998 0.002018342 -0.000873783 0.000404551 0.000216007 0.001074632 0.004538232 0.001727815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69580486424 -1070.69580525973 -0.000000395491 -1070.69580525328 0.000000006451 -1070.69580526919 -0.000000015915 -1070.69580526936 -0.000000000173 -1070.69580526944 -0.000000000074 -1070.69580527 6 1.067239162299e+03 -5.119426685832e+03 1.688240047232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20737.200S Tue Nov 5 00:01:23 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.864784 0.289181 0.393637 -0.871059 0.405563 -0.625871 0.354475 0.449554 0.323346 -0.743195 0.394994 -0.787970 0.385542 -0.807532 0.452538 0.303449 -0.682780 0.369580 0.366190 -0.627226 0.350191 0.336423 -0.727626 0.310387 0.369560 -0.660263 0.350497 0.347343 -0.781516 0.299753 0.423735 -0.711716 0.429330 0.268065 -0.754357 0.409938 0.299374 -0.618467 0.330216 0.403462 0.350140 0.497899 -0.00000 -19.14833 -19.14160 -19.13851 -19.13699 -19.13509 -19.12802 -19.12601 -19.12170 -19.12085 -19.12018 -19.11799 -19.11783 -19.11221 -19.11139 -1.04146 -1.03532 -1.03099 -1.02856 -1.02673 -1.02099 -1.01778 -1.01123 -1.00762 -1.00516 -1.00380 -0.99726 -0.99449 -0.99228 -0.56803 -0.56057 -0.55618 -0.55269 -0.54969 -0.54485 -0.53814 -0.53708 -0.53538 -0.53180 -0.52911 -0.52389 -0.52327 -0.52255 -0.45660 -0.44861 -0.43660 -0.43040 -0.42420 -0.42259 -0.40396 -0.40096 -0.39768 -0.39698 -0.38601 -0.37837 -0.37378 -0.35866 -0.34413 -0.33886 -0.33802 -0.33477 -0.33157 -0.33006 -0.32848 -0.32271 -0.32040 -0.32003 -0.31691 -0.31288 -0.31126 -0.31001 -0.01071 0.01134 0.02334 0.02454 0.03514 0.03978 0.06576 0.07441 0.08380 0.08787 0.08996 0.09569 0.10068 0.10600 0.11571 0.11658 0.11928 0.12920 0.13434 0.14208 0.14374 0.15050 0.15570 0.15656 0.16596 0.17056 0.17186 0.17550 0.18034 0.18426 0.18791 0.19333 0.19827 0.20401 0.21207 0.21261 0.21689 0.22011 0.22747 0.23071 0.23158 0.23402 0.23877 0.24311 0.24408 0.24582 0.24770 0.25288 0.26032 0.26228 0.26507 0.26683 0.26935 0.27300 0.27654 0.28257 0.28522 0.28731 0.28913 0.29233 0.29528 0.30042 0.30231 0.30876 0.30981 0.31747 0.32366 0.33417 0.34499 0.35609 0.36495 0.38581 0.41571 0.41953 0.42643 0.44440 0.45115 0.45474 0.45617 0.46804 0.48247 0.48644 0.51029 0.51460 0.51982 0.52558 0.53221 0.54162 0.54707 0.54821 0.56392 0.56937 0.56973 0.57693 0.58450 0.58938 0.59875 0.60447 0.61027 0.61168 0.62375 0.63153 0.63911 0.64357 0.65400 0.66430 0.66789 0.67570 0.68243 0.70013 0.70119 0.71735 0.92173 0.93269 0.94411 0.94619 0.95876 0.96386 0.96451 0.97328 0.98095 0.99003 0.99756 1.00275 1.01340 1.02108 1.02295 1.03054 1.03695 1.03959 1.04447 1.04688 1.05521 1.05834 1.06163 1.06788 1.07183 1.07919 1.08649 1.09043 1.09205 1.10116 1.10416 1.10894 1.11757 1.12336 1.12984 1.14262 1.14721 1.16063 1.16987 1.18144 1.20385 1.20641 1.22593 1.25087 1.25997 1.26710 1.27892 1.28268 1.29440 1.30328 1.31315 1.31605 1.31967 1.33184 1.33629 1.34259 1.35172 1.35558 1.37124 1.37264 1.37617 1.38733 1.39074 1.39493 1.40951 1.41312 1.42758 1.43626 1.44143 1.44953 1.46382 1.46586 1.47665 1.49347 1.49786 1.50311 1.52219 1.53350 1.53424 1.53902 1.54915 1.56059 1.56782 1.58073 1.58657 1.59876 1.61765 1.62025 1.62354 1.62793 1.64333 1.66624 1.67458 1.68321 1.69767 1.70886 1.71699 1.72995 1.74757 1.75471 1.76048 1.76763 1.77577 1.77696 1.78703 1.78965 1.81054 1.82107 1.82830 1.86104 1.86633 1.87928 2.02242 2.02379 2.02679 2.02972 2.03688 2.03922 2.15639 2.19572 2.21597 2.22512 2.23212 2.26035 2.26969 2.27267 2.29299 2.30263 2.30815 2.31063 2.32674 2.34662 2.36020 2.36902 2.37593 2.38942 2.40658 2.41801 2.43334 2.46394 2.47038 2.49199 2.51061 2.51929 2.53887 2.54818 2.60198 2.62331 2.63577 2.65773 2.66763 2.67824 2.69676 2.70227 2.71610 2.72534 2.72678 2.74827 2.76045 2.79508 2.80491 2.80755 2.82646 2.82990 2.84532 2.87472 2.90064 2.91022 3.05742 3.06151 3.06886 3.07062 3.08196 3.09529 3.10458 3.10950 3.12010 3.12113 3.12488 3.12792 3.13037 3.13739 3.13953 3.14476 3.15426 3.15536 3.15800 3.17288 3.17419 3.18167 3.18491 3.19238 3.20186 3.21168 3.21613 3.22593 3.29381 3.29950 3.30709 3.30941 3.31437 3.31953 3.32938 3.34247 3.34849 3.35186 3.35521 3.36584 3.38016 3.39429 3.66912 3.67458 3.69183 3.70253 3.71220 3.72012 3.73263 3.74412 3.74698 3.75814 3.76081 3.76910 3.77682 3.78769 3.88986 3.89310 3.90145 3.90485 3.91146 3.91359 3.91834 3.92298 3.94009 3.94176 3.95443 3.96276 3.98372 4.01181 4.97364 4.99443 5.00765 5.01148 5.01581 5.02196 5.02276 5.02924 5.03661 5.04895 5.05347 5.07994 5.11041 5.12763 5.37352 5.38214 5.39030 5.40907 5.41442 5.41748 5.43073 5.45801 5.47424 5.48779 5.49989 5.51133 5.53283 5.54301 5.64122 5.65569 5.66180 5.66423 5.67136 5.67398 5.68412 5.69427 5.71146 5.72502 5.73214 5.74443 5.75085 5.75674 49.87771 49.89429 49.90035 49.90659 49.91034 49.91682 49.92822 49.93172 49.93897 49.94648 49.95012 49.95462 49.96280 49.97744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.829169 0.292931 0.407825 -0.825100 0.381095 -0.640852 0.357655 0.433726 0.326721 -0.748154 0.393365 -0.795361 0.377276 -0.781223 0.435641 0.304139 -0.694367 0.368366 0.375011 -0.635011 0.348248 0.335634 -0.716806 0.315898 0.361223 -0.681210 0.367710 0.350195 -0.763439 0.303470 0.412637 -0.721713 0.421151 0.283973 -0.738011 0.393247 0.304712 -0.623571 0.332064 0.390719 0.344543 0.474811 -0.00000 4.29808367e-01 1.00364211e+00 -6.85712963e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0925 2.5510 -0.1743 2.7806 -87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553 -0.3058 2.3422 -2.0364 1.6061 1.9159 -1.8553 13.7878 49.8302 1.1893 58.9438 1.9761 12.3038 -51.8135 25.9657 -8.2722 1.9027 -3055.2143 -1484.4527 -1200.6634 109.1447 -202.4921 -173.3666 -96.5206 167.2164 85.3724 -670.3177 -732.9624 -506.7030 -91.1596 4.6048 57.0788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.6958053 5.977E-9 1.21E-5 2.2932717,-2.9640974,0.6708257,0.3774976,-0.4152889,-0.6953207 C01 [X(H28O14)] -0.9782226 -0.2065873 0.4440011 -0.000011262 0.000005725 0.000022900 -0.000003826 -0.000006175 0.000009295 0.000004884 -0.000005283 0.000007390 -0.000015645 -0.000013367 -0.000021873 0.000013272 0.000023988 -0.000009396 -0.000008668 -0.000004209 -0.000013688 -0.000004160 -0.000010444 -0.000002119 0.000003965 0.000004315 0.000013087 0.000000109 0.000010485 0.000013495 0.000019773 0.000025378 -0.000017938 -0.000009367 -0.000026652 -0.000001899 -0.000009625 -0.000002797 -0.000013389 0.000003310 0.000009383 -0.000000847 -0.000003151 0.000008837 -0.000001960 0.000005353 0.000002004 0.000000344 -0.000006626 0.000000555 0.000003046 0.000021324 0.000000733 -0.000000904 0.000005607 0.000007714 -0.000001814 -0.000033233 -0.000008590 -0.000004782 -0.000001034 -0.000005518 0.000014924 0.000001180 0.000001527 -0.000019239 -0.000001120 -0.000001484 -0.000004897 0.000011056 -0.000001339 0.000000329 0.000002449 0.000000280 0.000003530 -0.000006940 -0.000008116 -0.000021984 -0.000014210 0.000025278 -0.000002410 0.000001137 -0.000008322 0.000036952 0.000008702 -0.000003511 -0.000013068 -0.000000563 -0.000010860 0.000025167 0.000003057 0.000002048 -0.000011649 0.000005062 0.000014877 -0.000010460 0.000008044 0.000002605 0.000015916 0.000018666 -0.000008191 -0.000015332 -0.000005337 0.000004315 0.000006669 -0.000012456 -0.000000882 -0.000004412 0.000004390 0.000002434 0.000031061 0.000005261 -0.000004931 -0.000002566 0.000006084 0.000013924 0.000003656 -0.000003987 0.000005360 0.000018494 0.000007579 -0.000007700 0.000013042 0.000007479 -0.000011540 -0.000012762 -0.000016535 -0.000021854 -0.000029910 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9652,-.6345,.8637;2.0689,-2.7268,-3.2527;2.264,1.3129,.7242;-.6327,1.3906,-.4475;-1.131,.6441,-.0438;.4087,.1347,3.5799;.397,-.7104,3.0903;-.7169,2.1386,.1955;-.5125,.4482,3.5542;1.563,-2.1418,-2.6805;1.9081,-1.2193,-2.834;2.043,.8321,-.0944;1.0849,1.0151,-.2218;.0961,-2.1205,1.9208;.8118,-2.1355,1.2148;.031,-3.0126,2.2746;1.9632,-1.9288,.1156;2.1232,-.9617,.0759;1.807,-2.192,-.8103;-.6777,3.1298,1.6111;.2199,2.9824,1.9603;-1.2682,2.6358,2.2047;-2.2034,1.0809,2.921;-3.0146,1.0825,3.4372;-2.3323,.4472,2.1752;-1.164,-1.4663,-3.1144;-.2789,-1.8569,-2.9923;-1,-.5148,-3.2413;1.8481,2.0606,2.4397;2.4973,2.4318,3.0447;1.4024,1.3114,2.9207;-2.9777,-1.981,-1.2104;-2.334,-1.8272,-1.9482;-3.841,-2.1095,-1.6107;-.4408,1.2901,-3.0977;-.6122,1.4602,-2.1372;-.8429,2.0104,-3.5919;2.2525,.4183,-2.8775;2.4528,.7117,-1.9703;-1.3038,-1.2741,1.2055;1.4144,.8616,-3.1026;-2.4846,-1.1147,.1752; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF11 gas EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9652,-.6345,.8637;2.0689,-2.7268,-3.2527;2.264,1.3129,.7242;-.6327,1.3906,-.4475;-1.1311,.6441,-.0438;.4087,.1347,3.5799;.397,-.7104,3.0903;-.7169,2.1386,.1955;-.5125,.4482,3.5542;1.563,-2.1418,-2.6805;1.9081,-1.2193,-2.834;2.043,.8321,-.0944;1.0849,1.0151,-.2218;.0961,-2.1205,1.9208;.8118,-2.1355,1.2148;.031,-3.0126,2.2746;1.9632,-1.9288,.1156;2.1232,-.9617,.0759;1.807,-2.192,-.8103;-.6777,3.1298,1.6111;.2198,2.9824,1.9603;-1.2682,2.6358,2.2047;-2.2034,1.0809,2.921;-3.0146,1.0825,3.4372;-2.3323,.4472,2.1752;-1.164,-1.4663,-3.1144;-.2789,-1.8569,-2.9923;-1,-.5148,-3.2413;1.8481,2.0606,2.4397;2.4973,2.4318,3.0447;1.4024,1.3114,2.9207;-2.9777,-1.981,-1.2104;-2.334,-1.8272,-1.9482;-3.841,-2.1095,-1.6107;-.4408,1.2901,-3.0977;-.6122,1.4602,-2.1372;-.8429,2.0103,-3.5919;2.2525,.4183,-2.8775;2.4528,.7117,-1.9703;-1.3038,-1.2741,1.2055;1.4144,.8616,-3.1026;-2.4846,-1.1147,.1752; Optimization 14H2O CONF11 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 12 14 14 14 15 17 17 20 20 21 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 39 15 16 40 17 18 19 21 22 29 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.776 1.7392 0.9816 0.9871 0.962 0.9747 1.917 0.9842 0.99 1.7726 1.6913 0.9768 0.9734 1.6753 1.8566 1.7286 1.9132 0.9968 1.8867 1.8898 1.674 0.9837 1.8036 1.9239 1.0054 0.9619 1.7854 1.6053 0.9811 0.9751 0.9743 0.9722 1.9316 0.9616 0.9871 0.975 0.9738 1.6909 0.9619 0.9956 0.9912 0.9602 1.7069 0.9904 0.9616 1.904 0.9743 0.9745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 25 25 40 12 5 5 5 8 8 13 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 7 15 15 16 15 15 18 10 8 8 21 20 9 9 24 1 27 27 28 10 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 21 23 23 23 25 26 26 26 27 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 39 41 25 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 23 11 19 27 19 27 27 13 18 39 18 39 39 15 16 40 16 40 40 18 19 19 17 21 22 22 29 24 25 25 23 28 33 33 26 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 38 38 92.1005 109.3008 103.948 106.5533 135.844 106.2887 153.4681 105.2801 106.1271 116.5631 99.1951 128.236 97.1315 104.7107 114.6826 108.9521 162.105 106.8054 120.3577 120.4047 97.6126 99.9308 107.0727 103.7637 113.6568 143.2601 103.9241 95.3232 91.1645 109.7736 118.9255 91.1086 107.0145 106.4915 122.2762 105.7589 120.0349 104.6974 162.6918 103.1565 101.2309 105.3012 159.676 124.6433 98.8096 107.2503 160.2962 104.7637 117.1411 114.5119 164.9664 98.4473 124.5402 103.6499 122.74 95.8319 106.7777 107.1197 109.7494 131.7625 107.3046 102.1114 125.0785 108.2219 105.9058 104.7718 152.0035 160.0105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 4 10 4 14 12 6 26 4 1 1 1 6 4 10 4 14 12 6 26 4 1 1 5 7 8 11 13 15 18 31 33 36 40 42 5 7 8 11 13 15 18 31 33 36 40 42 4 14 20 38 12 17 17 29 32 35 14 32 4 14 20 38 12 17 17 29 32 35 14 32 2 3 3 1 2 4 1 2 3 10 2 2 2 3 3 1 2 4 1 2 3 10 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.4232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2086 169.7065 168.6933 181.1889 173.5014 168.8863 178.0359 174.9276 164.6746 181.2406 164.859 185.5883 192.4012 191.7464 180.4892 179.039 174.8092 174.6757 169.9774 178.8755 181.8255 167.1868 181.232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 40 42 5 5 25 25 40 40 29 29 29 12 12 12 5 5 5 8 8 8 36 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 31 7 7 7 9 9 9 6 6 2 2 19 19 27 27 2 11 27 2 11 19 3 3 13 13 39 39 3 13 18 7 7 16 16 40 40 15 18 8 22 20 20 20 9 24 28 33 27 27 28 28 36 37 11 41 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 21 21 21 23 23 26 26 26 26 26 26 35 35 38 38 38 38 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 25 25 25 32 32 32 32 32 32 12 12 12 29 29 29 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 9 9 29 29 29 29 29 29 23 23 38 38 38 38 38 38 19 19 19 27 27 27 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 21 21 29 29 29 25 25 27 27 32 32 32 32 41 41 39 39 41 41 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 39 21 30 31 3 18 39 3 18 39 3 18 39 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 23 23 3 21 30 3 21 30 24 25 39 41 39 41 39 41 17 17 17 26 26 26 15 19 15 19 15 19 38 38 38 18 19 18 19 18 19 10 10 29 29 3 30 31 1 1 10 10 34 42 34 42 38 38 12 12 35 35 1.4118 104.3167 -147.9586 -106.157 -3.2521 104.4726 139.8695 -117.2256 -9.5008 72.6185 -37.1779 -162.9031 -22.4606 -132.257 102.0178 -175.3684 74.8352 -50.89 -59.3001 51.5517 -171.8834 29.4368 -107.2614 135.2372 -1.461 -82.2806 141.0212 28.6445 -83.5522 147.8424 -48.0064 171.999 50.1442 -94.8891 24.3578 117.0153 14.0254 133.2723 -134.0702 144.6058 -96.1473 -3.4898 100.5272 -6.6194 -6.4308 -113.5774 -110.5883 142.2651 117.8213 -108.6545 -27.6713 105.8529 -133.0072 0.517 131.2284 -101.7863 24.838 16.5886 143.5739 -89.8018 -63.6134 59.5238 9.3562 107.9595 -126.4738 -105.3417 -6.7384 118.8283 164.6783 46.5244 -126.0739 124.0093 -0.4083 -110.325 107.1607 -2.7561 129.1367 14.534 -88.3549 -134.7828 -18.4833 82.7299 60.3742 -175.3024 -50.1013 74.2221 -145.674 -21.3507 -163.7271 -42.1072 61.9932 -30.9504 -147.1808 -161.5023 82.2673 64.2942 -51.9361 115.6769 -2.7462 -38.4838 67.2588 54.483 -164.5345 -50.2898 -30.599 -161.1761 15.7363 -112.3781 -142.0221 70.3734 96.2787 -51.3258 54.4576 175.9537 -50.431 62.2248 43.6418 -70.6511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00040 0.00047 0.00057 0.00063 0.00070 0.00075 0.00084 0.00110 0.00141 0.00173 0.00207 0.00242 0.00268 0.00297 0.00327 0.00337 0.00372 0.00388 0.00417 0.00432 0.00445 0.00497 0.00522 0.00550 0.00585 0.00611 0.00612 0.00677 0.00712 0.00738 0.00784 0.00806 0.00839 0.00880 0.00946 0.00998 0.01014 0.01034 0.01068 0.01104 0.01165 0.01210 0.01237 0.01258 0.01281 0.01348 0.01365 0.01413 0.01468 0.01478 0.01527 0.01532 0.01569 0.01619 0.01639 0.01731 0.01775 0.01811 0.01845 0.01926 0.01977 0.02063 0.02085 0.02143 0.02279 0.02304 0.02365 0.02561 0.02597 0.02758 0.02813 0.02884 0.02911 0.03318 0.03981 0.04083 0.04199 0.04311 0.04639 0.04911 0.05271 0.05523 0.05850 0.06194 0.06245 0.07392 0.07683 0.08302 0.10125 0.10912 0.14963 0.33111 0.34888 0.35836 0.38496 0.38717 0.40261 0.41573 0.41776 0.42928 0.43317 0.44339 0.44811 0.45558 0.45947 0.46645 0.47097 0.47708 0.47879 0.48303 0.48468 0.48742 0.49012 0.53990 0.54040 0.54048 0.54195 0.54217 0.54620 Angle between quadratic step and forces= 71.67 degrees. 1 2 3 0.00076376 0.00000103 0.00000000 0.00000169 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.35613 3.28658 1.85490 1.86533 1.81797 1.84192 3.62266 1.85985 1.87074 3.34971 3.19602 1.84583 1.83949 3.16582 3.50842 3.26659 3.61548 1.88371 3.56540 3.57121 3.16332 1.85885 3.40836 3.63570 1.89987 1.81767 3.37396 3.03353 1.85393 1.84276 1.84111 1.83714 3.65018 1.81711 1.86541 1.84257 1.84024 3.19534 1.81768 1.88143 1.87306 1.81458 3.22563 1.87153 1.81721 3.59808 1.84111 1.84154 1.60746 1.90766 1.81424 1.85971 2.37093 1.85509 2.67852 1.83748 1.85227 2.03441 1.73128 2.23814 1.69526 1.82755 2.00159 1.90157 2.82927 1.86411 2.10064 2.10146 1.70366 1.74412 1.86877 1.81102 1.98368 2.50036 1.81382 1.66370 1.59112 1.91591 2.07564 1.59014 1.86776 1.85863 2.13412 1.84584 2.09500 1.82731 2.83951 1.80042 1.76681 1.83785 2.78687 2.17544 1.72455 1.87187 2.79770 1.82847 2.04450 1.99861 2.87921 1.71823 2.17364 1.80903 2.14222 1.67258 1.86362 1.86959 1.91549 2.29969 1.87282 1.78218 2.18303 1.88883 1.84840 1.82861 2.65296 2.79271 3.20134 3.07542 2.96194 2.94425 3.16234 3.02817 2.94762 3.10731 3.05306 2.87411 3.16325 2.87733 3.23913 3.35803 3.34661 3.15013 3.12482 3.05100 3.04867 2.96667 3.12197 3.17345 2.91796 3.16309 0.02464 1.82067 -2.58236 -1.85279 -0.05676 1.82339 2.44118 -2.04597 -0.16582 1.26743 -0.64888 -2.84320 -0.39201 -2.30832 1.78055 -3.06076 1.30612 -0.88820 -1.03498 0.89975 -2.99993 0.51377 -1.87206 2.36034 -0.02550 -1.43607 2.46128 0.49994 -1.45826 2.58034 -0.83787 3.00195 0.87518 -1.65613 0.42512 2.04230 0.24479 2.32604 -2.33997 2.52385 -1.67809 -0.06091 1.75453 -0.11553 -0.11224 -1.98230 -1.93013 2.48299 2.05637 -1.89638 -0.48296 1.84748 -2.32141 0.00902 2.29037 -1.77651 0.43351 0.28953 2.50584 -1.56734 -1.11026 1.03889 0.16330 1.88425 -2.20738 -1.83856 -0.11761 2.07395 2.87418 0.81200 -2.20041 2.16437 -0.00713 -1.92553 1.87031 -0.04810 2.25386 0.25367 -1.54208 -2.35240 -0.32259 1.44391 1.05373 -3.05960 -0.87443 1.29542 -2.54249 -0.37264 -2.85758 -0.73491 1.08199 -0.54019 -2.56879 -2.81875 1.43584 1.12215 -0.90646 2.01894 -0.04793 -0.67167 1.17389 0.95091 -2.87167 -0.87772 -0.53405 -2.81305 0.27465 -1.96137 -2.47875 1.22825 1.68038 -0.89580 0.95046 3.07097 -0.88019 1.08603 0.76169 -1.23309 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 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 -0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 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0.00066 -0.00195 0.00010 -0.00049 -0.00019 0.00047 0.00076 -0.00024 0.00011 0.00007 0.00007 0.00009 0.00018 -0.00048 -0.00010 -0.00041 -0.00005 -0.00042 0.00012 -0.00032 0.00014 0.00004 -0.00034 0.00085 0.00005 -0.00020 0.00005 -0.00076 0.00147 0.00024 -0.00051 -0.00030 0.00013 0.00065 -0.00018 0.00021 0.00002 -0.00042 -0.00176 0.00005 0.00073 -0.00031 -0.00008 -0.00037 -0.00011 0.00076 -0.00055 -0.00010 -0.00027 -0.00004 -0.00091 -0.00027 -0.00015 0.00002 -0.00036 -0.00022 0.00015 -0.00027 0.00028 0.00026 -0.00026 -0.00017 0.00004 0.00021 0.00025 0.00036 -0.00024 0.00041 -0.00058 0.00055 -0.00032 0.00059 0.00002 -0.00117 0.00131 0.00074 -0.00044 0.00155 0.00098 -0.00021 -0.00017 -0.00037 -0.00012 0.00035 0.00015 0.00040 -0.00051 -0.00071 -0.00046 -0.00109 -0.00137 -0.00088 -0.00101 0.00225 -0.00110 0.00216 -0.00096 0.00230 -0.00058 -0.00097 0.00090 0.00096 0.00087 0.00066 0.00018 -0.00015 -0.00017 0.00005 -0.00028 -0.00031 0.00029 -0.00004 -0.00006 0.00033 0.00022 0.00052 0.00041 0.00238 0.00227 0.00017 0.00059 -0.00155 -0.00113 -0.00033 0.00009 0.00015 0.00037 -0.00009 -0.00030 -0.00007 -0.00053 0.00178 0.00213 0.00052 -0.00008 0.00065 0.00034 -0.00026 0.00047 -0.00119 -0.00181 -0.00088 -0.00043 -0.00046 -0.00001 -0.00239 -0.00195 -0.00418 -0.00486 -0.00533 0.00400 0.00523 0.00553 0.00001 -0.00048 -0.00019 -0.00068 -0.00097 -0.00146 -0.00178 -0.00052 -0.00003 -0.00027 0.00015 -0.00063 -0.00021 -0.00013 0.00029 0.00548 0.00590 -0.00184 -0.00210 0.00133 0.00092 0.00131 0.00083 0.00074 -0.00491 -0.00636 -0.00160 0.00149 -0.00225 0.00085 -0.00310 -0.00254 0.00032 -0.00019 0.00379 0.00408 0.00128 -0.00079 0.00002 0.00016 -0.00002 0.00004 -0.00088 -0.00009 0.00006 0.00026 -0.00064 0.00003 -0.00000 0.00008 -0.00081 -0.00048 -0.00028 -0.00010 -0.00035 -0.00061 0.00066 -0.00002 -0.00008 -0.00155 0.00002 0.00000 -0.00023 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00044 -0.00000 0.00009 0.00002 0.00001 -0.00078 -0.00002 -0.00004 0.00010 0.00001 -0.00108 0.00006 -0.00001 0.00126 0.00006 -0.00005 -0.00046 -0.00005 -0.00013 -0.00051 0.00108 -0.00011 0.00053 0.00005 -0.00011 0.00034 -0.00046 0.00062 -0.00096 0.00001 0.00017 0.00026 -0.00050 0.00026 0.00002 0.00086 0.00049 0.00066 -0.00195 0.00010 -0.00049 -0.00019 0.00047 0.00076 -0.00024 0.00011 0.00007 0.00007 0.00009 0.00018 -0.00048 -0.00010 -0.00041 -0.00005 -0.00042 0.00012 -0.00032 0.00014 0.00004 -0.00034 0.00085 0.00005 -0.00020 0.00005 -0.00076 0.00147 0.00024 -0.00051 -0.00030 0.00013 0.00065 -0.00018 0.00021 0.00002 -0.00042 -0.00176 0.00005 0.00073 -0.00031 -0.00008 -0.00037 -0.00011 0.00076 -0.00055 -0.00010 -0.00027 -0.00004 -0.00091 -0.00027 -0.00015 0.00002 -0.00036 -0.00022 0.00015 -0.00027 0.00028 0.00026 -0.00026 -0.00017 0.00004 0.00021 0.00025 0.00036 -0.00024 0.00041 -0.00058 0.00055 -0.00032 0.00059 0.00002 -0.00117 0.00131 0.00074 -0.00044 0.00155 0.00098 -0.00021 -0.00017 -0.00037 -0.00012 0.00035 0.00015 0.00040 -0.00051 -0.00071 -0.00046 -0.00109 -0.00137 -0.00088 -0.00101 0.00225 -0.00110 0.00216 -0.00096 0.00230 -0.00058 -0.00097 0.00090 0.00096 0.00087 0.00066 0.00018 -0.00015 -0.00017 0.00005 -0.00028 -0.00031 0.00029 -0.00004 -0.00006 0.00033 0.00022 0.00052 0.00041 0.00238 0.00227 0.00017 0.00059 -0.00155 -0.00113 -0.00033 0.00009 0.00014 0.00037 -0.00009 -0.00030 -0.00007 -0.00053 0.00178 0.00213 0.00052 -0.00008 0.00065 0.00034 -0.00026 0.00047 -0.00119 -0.00181 -0.00088 -0.00043 -0.00046 -0.00001 -0.00240 -0.00195 -0.00418 -0.00486 -0.00533 0.00399 0.00523 0.00552 0.00001 -0.00048 -0.00019 -0.00068 -0.00097 -0.00146 -0.00178 -0.00052 -0.00003 -0.00027 0.00015 -0.00063 -0.00021 -0.00013 0.00029 0.00548 0.00590 -0.00184 -0.00210 0.00133 0.00092 0.00131 0.00083 0.00074 -0.00491 -0.00636 -0.00160 0.00149 -0.00225 0.00085 -0.00310 -0.00254 0.00032 -0.00019 0.00379 0.00408 3.35741 3.28579 1.85492 1.86549 1.81795 1.84196 3.62179 1.85976 1.87079 3.34997 3.19538 1.84586 1.83949 3.16589 3.50761 3.26612 3.61519 1.88361 3.56504 3.57060 3.16398 1.85882 3.40828 3.63415 1.89989 1.81768 3.37373 3.03356 1.85394 1.84278 1.84109 1.83715 3.65062 1.81711 1.86550 1.84259 1.84025 3.19456 1.81767 1.88139 1.87316 1.81459 3.22455 1.87160 1.81720 3.59934 1.84117 1.84150 1.60700 1.90761 1.81410 1.85919 2.37201 1.85498 2.67905 1.83753 1.85215 2.03475 1.73082 2.23876 1.69430 1.82755 2.00176 1.90184 2.82876 1.86437 2.10066 2.10232 1.70416 1.74478 1.86682 1.81112 1.98320 2.50017 1.81429 1.66447 1.59088 1.91602 2.07571 1.59021 1.86785 1.85880 2.13364 1.84574 2.09460 1.82726 2.83909 1.80054 1.76649 1.83799 2.78692 2.17510 1.72540 1.87192 2.79750 1.82852 2.04374 2.00008 2.87945 1.71772 2.17334 1.80916 2.14287 1.67240 1.86384 1.86961 1.91507 2.29793 1.87286 1.78292 2.18272 1.88875 1.84803 1.82850 2.65372 2.79216 3.20124 3.07515 2.96190 2.94335 3.16207 3.02802 2.94764 3.10695 3.05285 2.87426 3.16297 2.87761 3.23939 3.35778 3.34643 3.15018 3.12503 3.05125 3.04902 2.96642 3.12238 3.17288 2.91851 3.16277 0.02523 1.82069 -2.58353 -1.85148 -0.05602 1.82295 2.44273 -2.04499 -0.16603 1.26726 -0.64925 -2.84331 -0.39167 -2.30817 1.78095 -3.06127 1.30541 -0.88865 -1.03607 0.89838 -3.00081 0.51276 -1.86982 2.35924 -0.02334 -1.43703 2.46358 0.49937 -1.45924 2.58124 -0.83691 3.00282 0.87584 -1.65594 0.42498 2.04213 0.24484 2.32576 -2.34027 2.52414 -1.67813 -0.06097 1.75486 -0.11531 -0.11172 -1.98189 -1.92775 2.48527 2.05654 -1.89579 -0.48450 1.84635 -2.32174 0.00911 2.29051 -1.77614 0.43341 0.28923 2.50577 -1.56787 -1.10848 1.04102 0.16381 1.88417 -2.20674 -1.83822 -0.11786 2.07442 2.87299 0.81019 -2.20128 2.16394 -0.00758 -1.92555 1.86791 -0.05005 2.24968 0.24880 -1.54741 -2.34841 -0.31736 1.44943 1.05374 -3.06008 -0.87462 1.29474 -2.54346 -0.37410 -2.85936 -0.73543 1.08195 -0.54046 -2.56864 -2.81938 1.43562 1.12202 -0.90617 2.02443 -0.04203 -0.67351 1.17179 0.95224 -2.87075 -0.87641 -0.53322 -2.81232 0.26974 -1.96773 -2.48035 1.22974 1.67813 -0.89496 0.94737 3.06843 -0.87987 1.08584 0.76548 -1.22901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003185 0.000764 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.773124e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.2961401745 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0444691431 0.000000 6.131597 0.000000 4.658160 5.672063 0.000000 2.756067 5.667513 3.125660 0.000000 1.775987 5.648007 3.544507 0.984192 0.000000 3.688561 7.591394 3.603553 4.345324 3.970071 0.000000 3.247087 6.862584 3.630181 4.241493 3.740555 0.976770 0.000000 3.113620 6.581992 3.138022 0.989951 1.569130 4.091030 4.211513 0.000000 3.243714 7.942165 4.057831 4.112938 3.656008 0.973416 1.544186 3.765630 0.000000 5.223208 0.962029 4.900829 4.720757 4.687422 6.760791 6.058976 5.638381 7.063121 0.000000 5.386781 1.572787 4.381687 4.354605 4.527046 6.724586 6.135147 5.229141 7.031998 0.996817 0.000000 4.374263 4.758261 0.974701 2.756033 3.179967 4.081339 3.902627 3.067219 4.470987 3.970190 3.425187 0.000000 3.633593 4.914896 1.540729 1.772593 2.253862 3.960510 3.797477 2.164002 4.139035 4.029881 3.534643 0.983659 0.000000 2.752253 5.569962 4.233235 4.297446 3.606747 2.817231 1.856576 4.666635 3.104314 4.829531 5.167553 4.070491 3.924402 0.000000 3.176186 4.678555 3.773789 4.157343 3.617327 3.303067 2.391768 4.652291 3.728524 3.967149 4.293552 3.469359 3.473510 1.005368 0.000000 3.410451 5.897948 5.108822 5.219063 4.482945 3.428163 2.469726 5.605044 3.729583 5.259146 5.730379 4.943810 4.854423 0.961872 1.581739 0.000000 4.203281 3.463120 3.312042 4.251402 4.027390 4.321623 3.575861 4.871669 4.858333 2.832614 3.034235 2.770011 3.090648 2.604150 1.605274 3.093419 0.000000 4.176446 3.768012 2.369372 3.660893 3.630837 4.052128 3.482764 4.206203 4.586191 3.050281 2.929194 1.803626 2.252667 2.975816 2.096380 3.662987 0.981056 0.000000 4.411065 2.513943 3.853239 4.349534 4.154871 5.161668 4.404325 5.112260 5.603507 1.886726 2.247593 3.116563 3.339620 3.223521 2.257178 3.652964 0.975149 1.548816 0.000000 4.048061 8.093241 3.569552 2.695339 3.020440 3.745282 4.253243 1.728607 3.315759 7.157464 6.735013 3.948461 3.307345 5.316127 5.486327 6.218696 5.899253 5.190627 6.352836 0.000000 4.365706 7.949156 2.914444 3.009657 3.362862 3.281512 3.865895 2.168861 3.082121 7.042645 6.594673 3.488449 3.062710 5.104629 5.205734 6.006242 5.528352 4.767577 6.080249 0.974276 0.000000 3.602623 8.347229 4.051990 2.998047 3.006824 3.310381 3.841068 2.141915 2.679178 7.396370 7.094977 4.416186 3.748548 4.956260 5.298257 5.796304 5.970092 5.382851 6.469463 0.972170 1.547330 0.000000 2.689193 8.418127 4.983709 3.729528 3.182792 2.855260 3.162120 3.279656 1.913227 7.479850 7.437377 5.213950 4.549091 4.066591 4.727302 4.708198 5.855680 5.566470 6.380979 2.870806 3.226569 1.950699 0.000000 3.266880 9.225395 5.939500 4.567200 3.982097 3.554979 3.869568 4.111334 2.583928 8.293234 8.298160 6.173619 5.495377 4.715478 5.471385 5.234283 6.699265 6.471020 7.211895 3.603784 4.031464 2.642276 0.961574 0.000000 1.739186 7.675031 4.897019 3.264502 2.530873 3.095803 3.102579 3.064171 2.283276 6.741948 6.771229 4.943825 4.212516 3.543280 4.180619 4.191076 5.323381 5.122774 5.745561 3.201955 3.603756 2.433740 0.987132 1.569082 0.000000 4.142378 3.472694 5.848951 3.944237 3.726142 7.060558 6.442587 4.914369 6.968554 2.842752 3.094732 4.968701 4.425204 5.231575 4.805640 5.732445 4.519558 4.608513 3.829141 6.610012 6.889064 6.717968 6.632851 7.269497 5.745113 0.000000 4.382507 2.517360 5.506941 4.140943 3.959165 6.901733 6.226532 5.130076 6.944415 1.889804 2.283585 4.584738 4.217126 4.934456 4.355179 5.401147 3.832964 3.998193 3.037215 6.798383 6.942322 6.940550 6.877552 7.580417 6.018939 0.975047 0.000000 4.218610 3.783018 5.451551 3.401617 3.403610 6.995397 6.486826 4.351141 6.880696 3.087190 3.019810 4.580068 3.975543 5.516053 5.076060 6.142236 4.695611 4.577972 4.074524 6.077297 6.385550 6.297366 6.478250 7.156292 5.660246 0.973812 1.543684 0.000000 4.928390 7.441134 1.917032 3.865123 4.129099 2.660977 3.194880 3.409089 3.068308 6.630055 6.210705 2.822862 2.959580 4.562943 4.492382 5.391293 4.618429 3.846720 5.352385 2.865266 1.931593 3.177700 4.195961 5.059436 4.488741 7.236040 7.026916 6.856988 0.000000 5.837197 8.151754 2.586734 4.803759 5.089113 3.150362 3.779734 4.305206 3.640453 7.387043 6.945251 3.552344 3.830382 5.268039 5.200913 6.026312 5.280120 4.524311 6.059400 3.552873 2.581844 3.863441 4.892464 5.688174 5.293313 8.156902 7.908571 7.773499 0.961876 0.000000 4.399862 7.406863 2.359464 3.936032 3.956197 1.675278 2.264354 3.549938 2.193936 6.582083 6.306860 3.119372 3.172359 3.805848 3.891035 4.582046 4.322289 3.712052 5.133953 3.057512 2.261217 3.065737 3.613128 4.452990 3.905176 7.122134 6.915812 6.861239 0.995610 1.571405 0.000000 2.672086 5.495071 6.486010 4.177205 3.415042 6.236335 5.612415 4.904977 5.888974 4.775520 5.204562 5.862264 5.143849 4.390028 4.501784 4.718290 5.116042 5.358428 4.806048 6.274715 6.701754 5.991658 5.200303 5.566601 4.216023 2.679522 3.236347 3.191459 7.276436 8.219136 6.862317 0.000000 3.076571 4.679356 6.176042 3.937125 3.343867 6.475506 5.838845 4.789358 6.226720 3.977675 4.375988 5.446653 4.769502 4.578273 4.471663 4.983047 4.768170 4.971150 4.309926 6.323343 6.703065 6.188756 5.673018 6.158961 4.709057 1.690902 2.305231 2.274591 7.201296 8.149182 6.893301 0.991179 0.000000 3.437571 6.164792 7.378093 4.888502 4.169149 7.073894 6.482111 5.573943 6.655638 5.509031 5.944855 6.750813 5.996446 5.288921 5.443622 5.559157 6.058217 6.303479 5.705047 6.916498 7.427700 6.610180 5.778998 6.029409 4.811029 3.137099 3.828967 3.643224 8.134005 9.081316 7.728507 0.960233 1.569976 0.000000 4.660525 4.738978 4.682178 2.659030 3.196918 6.829857 6.557046 3.411941 6.705347 3.995905 3.447277 3.924098 3.267083 6.091453 5.648163 6.899091 5.144487 4.660053 4.733844 5.060982 5.374307 5.532666 6.274913 7.026560 5.664917 2.849796 3.152902 1.895064 6.041119 6.903930 6.294298 4.549529 3.824036 5.032934 0.000000 3.901750 5.095402 4.059742 1.691259 2.306010 5.956884 5.749463 2.431619 5.781538 4.242752 3.743899 3.408423 2.597461 5.458055 5.117897 6.315333 4.815905 4.271467 4.577229 4.103895 4.449575 4.545790 5.316072 6.081798 4.751986 3.134317 3.441663 2.295679 5.230819 6.120840 5.446336 4.277440 3.715808 4.842048 0.990372 0.000000 5.301611 5.570833 5.363570 3.211796 3.813009 7.517960 7.320625 3.791698 7.322337 4.884627 4.309640 4.685016 4.008046 6.952398 6.559817 7.772379 6.094011 5.575271 5.693741 5.324665 5.735943 5.845711 6.718044 7.415227 6.157994 3.523974 3.953853 2.554255 6.604881 7.441707 6.924129 5.114676 4.433046 5.466920 0.961628 1.572301 0.000000 5.735321 3.172661 3.711094 3.895467 4.419220 6.721456 6.350696 4.606546 7.000910 2.658598 1.673956 2.821500 2.961753 5.841146 5.034353 6.576459 3.814575 3.262441 3.359313 6.007181 5.840411 6.568183 7.342736 8.249789 6.822774 3.909017 3.405559 3.403245 5.579681 6.259888 5.927804 5.990915 5.190529 6.717566 2.839423 3.136877 3.553419 0.000000 5.418702 3.689810 2.767138 3.507144 4.069398 5.942703 5.644293 4.095587 6.275527 3.072184 2.184326 1.923930 2.240589 5.358695 4.576500 6.144425 3.400384 2.663760 3.192730 5.336100 5.058816 5.914242 6.763157 7.698756 6.336514 4.374231 3.886436 3.878369 4.651117 5.301951 5.038285 6.108876 5.418439 6.906556 3.158850 3.159457 3.895896 0.974271 0.000000 0.981570 5.775849 4.433218 3.206775 2.295648 3.248936 2.600550 3.607049 3.018117 4.906352 5.161041 4.162457 3.603277 1.785420 2.284206 2.438658 3.505652 3.621794 3.818707 4.466707 4.583604 4.035717 3.049319 3.668990 2.227330 4.326442 4.360190 4.521332 4.751620 5.618206 4.117065 3.022969 3.363486 3.881563 5.083029 4.373564 5.832238 5.672894 5.304746 0.000000 5.421427 3.650637 3.945876 3.394158 3.985404 6.796796 6.469841 4.129304 6.942447 3.036538 2.155436 3.073388 2.903661 5.988806 5.290230 6.770363 4.294713 3.732279 3.838362 5.633957 5.617656 6.205786 7.029945 7.901558 6.485721 3.473820 3.204623 2.782663 5.687104 6.436454 6.040098 5.563419 4.755272 6.218749 1.904020 2.323234 2.579636 0.974501 1.543700 5.523538 0.000000 0.987089 5.923221 5.361392 3.177126 2.230156 4.639481 4.118841 3.702572 4.213025 5.059056 5.325659 4.935766 4.175603 3.273993 3.604074 3.786577 4.522157 4.611439 4.533208 4.831469 5.223721 4.434465 3.526872 3.968527 2.542132 3.562262 3.930557 3.773137 5.829511 6.755067 5.341600 1.706930 2.244868 2.453368 4.546710 3.934903 5.162615 5.840358 5.684817 1.575224 5.463770 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7561,2.1056,.037;-4.2108,-.9615,1.9129;.9316,-2.5485,.1214;.1567,-.0439,-1.5805;.3047,.7493,-1.0168;3.3214,-.1708,1.3944;2.5596,.1595,1.9088;1.0342,-.2355,-1.9968;3.5019,.5294,.7428;-3.4178,-.7082,1.4306;-3.2549,-1.4186,.7506;.0193,-2.2053,.124;.0613,-1.4243,-.4726;.9894,.9397,2.5192;.2614,.2479,2.5653;.9958,1.3983,3.3647;-.7914,-.9595,2.4615;-.4889,-1.5129,1.71;-1.7295,-.774,2.2702;2.7037,-.5856,-2.2762;2.8857,-1.3109,-1.6516;3.1289,.1986,-1.8896;3.3119,1.7486,-.7195;3.8687,2.5189,-.8648;2.4019,2.0777,-.5246;-3.3073,1.4448,-.4223;-3.4234,.8166,.3143;-3.0916,.8881,-1.1916;2.8334,-2.363,-.0326;3.4664,-3.0629,.1537;3.0468,-1.6109,.5838;-1.5587,3.4383,-.0375;-2.2473,2.7384,-.1732;-1.8926,4.2447,-.4378;-2.3508,-.3652,-2.4049;-1.3831,-.2126,-2.2593;-2.5049,-.3389,-3.3537;-2.7278,-2.4206,-.4825;-1.8002,-2.6599,-.305;.7736,1.8,.9696;-2.6923,-1.8643,-1.2819;-.0067,2.7278,-.0361; 0.3886809 0.2570598 0.2357768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.75D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69580526944 -1070.69580527 1 1.067239162070e+03 -5.119426678185e+03 1.688240039813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.21D+01 1.20D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.53D+00 1.78D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.39D-02 1.42D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.63D-05 7.78D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.17D-07 2.79D-05. 74 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.88D-11 4.37D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.89D-14 2.23D-08. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.08D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 712 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.476 0.236 124.471 -1.314 0.747 119.080 149.071 -0.282 148.098 -1.724 0.384 144.081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13928.300S Tue Nov 5 00:30:50 2024 -19.14833 -19.14160 -19.13851 -19.13699 -19.13509 -19.12802 -19.12601 -19.12170 -19.12085 -19.12018 -19.11799 -19.11783 -19.11221 -19.11139 -1.04146 -1.03532 -1.03099 -1.02856 -1.02673 -1.02099 -1.01778 -1.01123 -1.00762 -1.00516 -1.00379 -0.99726 -0.99449 -0.99228 -0.56803 -0.56057 -0.55618 -0.55269 -0.54969 -0.54485 -0.53814 -0.53708 -0.53538 -0.53180 -0.52911 -0.52389 -0.52327 -0.52255 -0.45660 -0.44861 -0.43660 -0.43040 -0.42420 -0.42259 -0.40396 -0.40096 -0.39768 -0.39698 -0.38601 -0.37837 -0.37378 -0.35866 -0.34413 -0.33886 -0.33802 -0.33477 -0.33157 -0.33006 -0.32848 -0.32271 -0.32040 -0.32003 -0.31691 -0.31288 -0.31126 -0.31001 -0.01071 0.01134 0.02334 0.02454 0.03514 0.03978 0.06576 0.07441 0.08380 0.08787 0.08996 0.09569 0.10068 0.10600 0.11571 0.11658 0.11928 0.12920 0.13434 0.14208 0.14374 0.15050 0.15570 0.15656 0.16596 0.17056 0.17186 0.17550 0.18034 0.18426 0.18791 0.19333 0.19827 0.20401 0.21207 0.21261 0.21689 0.22011 0.22747 0.23071 0.23158 0.23402 0.23877 0.24311 0.24408 0.24582 0.24770 0.25288 0.26032 0.26228 0.26507 0.26683 0.26935 0.27300 0.27654 0.28257 0.28522 0.28731 0.28913 0.29233 0.29528 0.30042 0.30231 0.30876 0.30981 0.31747 0.32366 0.33417 0.34499 0.35609 0.36495 0.38581 0.41571 0.41953 0.42643 0.44440 0.45115 0.45474 0.45617 0.46804 0.48247 0.48644 0.51029 0.51460 0.51982 0.52558 0.53221 0.54162 0.54707 0.54821 0.56392 0.56937 0.56973 0.57693 0.58450 0.58938 0.59875 0.60447 0.61027 0.61168 0.62375 0.63153 0.63911 0.64357 0.65400 0.66430 0.66789 0.67570 0.68243 0.70013 0.70119 0.71735 0.92173 0.93269 0.94411 0.94619 0.95876 0.96386 0.96451 0.97328 0.98095 0.99003 0.99756 1.00275 1.01340 1.02108 1.02295 1.03054 1.03695 1.03959 1.04447 1.04688 1.05521 1.05834 1.06163 1.06788 1.07183 1.07919 1.08649 1.09043 1.09205 1.10116 1.10416 1.10894 1.11757 1.12336 1.12984 1.14262 1.14721 1.16063 1.16987 1.18144 1.20385 1.20641 1.22593 1.25087 1.25997 1.26710 1.27892 1.28268 1.29440 1.30328 1.31315 1.31605 1.31967 1.33184 1.33629 1.34259 1.35172 1.35558 1.37124 1.37264 1.37617 1.38733 1.39074 1.39493 1.40951 1.41312 1.42758 1.43626 1.44143 1.44953 1.46382 1.46586 1.47665 1.49347 1.49786 1.50311 1.52219 1.53350 1.53424 1.53902 1.54915 1.56059 1.56782 1.58073 1.58657 1.59876 1.61765 1.62025 1.62354 1.62793 1.64333 1.66624 1.67458 1.68321 1.69767 1.70886 1.71699 1.72995 1.74757 1.75471 1.76048 1.76763 1.77577 1.77696 1.78703 1.78965 1.81054 1.82107 1.82830 1.86104 1.86633 1.87928 2.02242 2.02379 2.02679 2.02972 2.03688 2.03922 2.15639 2.19572 2.21597 2.22512 2.23212 2.26035 2.26969 2.27267 2.29299 2.30263 2.30815 2.31063 2.32674 2.34662 2.36020 2.36902 2.37593 2.38942 2.40658 2.41801 2.43334 2.46394 2.47038 2.49199 2.51061 2.51929 2.53887 2.54818 2.60198 2.62331 2.63577 2.65773 2.66763 2.67824 2.69676 2.70227 2.71610 2.72534 2.72678 2.74827 2.76045 2.79508 2.80491 2.80755 2.82646 2.82990 2.84532 2.87472 2.90064 2.91022 3.05742 3.06151 3.06886 3.07062 3.08196 3.09529 3.10458 3.10950 3.12010 3.12113 3.12488 3.12792 3.13037 3.13739 3.13953 3.14476 3.15426 3.15536 3.15800 3.17288 3.17419 3.18167 3.18491 3.19238 3.20186 3.21168 3.21613 3.22593 3.29381 3.29950 3.30709 3.30941 3.31437 3.31953 3.32938 3.34247 3.34849 3.35186 3.35521 3.36584 3.38016 3.39429 3.66912 3.67458 3.69183 3.70253 3.71220 3.72012 3.73263 3.74412 3.74698 3.75814 3.76081 3.76910 3.77682 3.78769 3.88986 3.89310 3.90145 3.90485 3.91146 3.91359 3.91834 3.92298 3.94009 3.94176 3.95443 3.96276 3.98372 4.01181 4.97364 4.99443 5.00765 5.01148 5.01581 5.02196 5.02276 5.02924 5.03661 5.04895 5.05347 5.07994 5.11041 5.12763 5.37352 5.38214 5.39030 5.40907 5.41442 5.41748 5.43073 5.45801 5.47424 5.48779 5.49989 5.51133 5.53283 5.54301 5.64122 5.65569 5.66180 5.66423 5.67136 5.67398 5.68412 5.69427 5.71146 5.72502 5.73214 5.74443 5.75085 5.75674 49.87771 49.89429 49.90035 49.90659 49.91034 49.91682 49.92822 49.93172 49.93897 49.94648 49.95012 49.95462 49.96280 49.97744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.829169 0.292932 0.407825 -0.825100 0.381094 -0.640852 0.357655 0.433726 0.326721 -0.748154 0.393365 -0.795361 0.377276 -0.781223 0.435641 0.304139 -0.694367 0.368366 0.375011 -0.635011 0.348248 0.335634 -0.716806 0.315898 0.361223 -0.681210 0.367710 0.350195 -0.763439 0.303470 0.412637 -0.721713 0.421151 0.283973 -0.738011 0.393247 0.304712 -0.623571 0.332064 0.390719 0.344543 0.474811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.036361 -0.010279 0.043523 -0.061858 -0.010260 -0.041444 0.049011 0.048871 -0.039686 0.036695 -0.047332 -0.016589 -0.040052 0.053037 0.00000 4.29808643e-01 1.00364186e+00 -6.85718602e-02 1.32476238e+02 2.36047222e-01 1.24470688e+02 -1.31443171e+00 7.47447137e-01 1.19080086e+02 -1.9391 -1.3228 -0.0008 0.0005 0.0010 1.6052 42.6065 50.0350 53.9219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6059 50.0348 53.9215 55.8262 61.4486 65.3909 70.5238 74.0704 77.8818 85.2266 88.3133 88.9612 102.0827 109.8604 145.1898 161.1170 167.3745 176.0145 180.2277 180.9099 186.6944 190.0090 192.0946 198.0646 204.2788 213.3886 219.0679 231.3526 245.9943 256.2648 287.4442 291.4102 295.0796 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF11/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 14H2O CONF11 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.2961401745 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0444691431 0.000000 6.131597 0.000000 4.658160 5.672063 0.000000 2.756067 5.667513 3.125660 0.000000 1.775987 5.648007 3.544507 0.984192 0.000000 3.688561 7.591394 3.603553 4.345324 3.970071 0.000000 3.247087 6.862584 3.630181 4.241493 3.740555 0.976770 0.000000 3.113620 6.581992 3.138022 0.989951 1.569130 4.091030 4.211513 0.000000 3.243714 7.942165 4.057831 4.112938 3.656008 0.973416 1.544186 3.765630 0.000000 5.223208 0.962029 4.900829 4.720757 4.687422 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0.3886809 0.2570598 0.2357768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.75D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69580526942 -1070.69580527 1 1.067239162133e+03 -5.119426680313e+03 1.688240041879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT119.700S Tue Nov 5 00:31:06 2024 -19.14833 -19.14160 -19.13851 -19.13699 -19.13509 -19.12802 -19.12601 -19.12170 -19.12085 -19.12018 -19.11799 -19.11783 -19.11221 -19.11139 -1.04146 -1.03532 -1.03099 -1.02856 -1.02673 -1.02099 -1.01778 -1.01123 -1.00762 -1.00516 -1.00380 -0.99726 -0.99449 -0.99228 -0.56803 -0.56057 -0.55618 -0.55269 -0.54969 -0.54485 -0.53814 -0.53708 -0.53538 -0.53180 -0.52911 -0.52389 -0.52327 -0.52255 -0.45660 -0.44861 -0.43660 -0.43040 -0.42420 -0.42259 -0.40396 -0.40096 -0.39768 -0.39698 -0.38601 -0.37837 -0.37378 -0.35866 -0.34413 -0.33886 -0.33802 -0.33477 -0.33157 -0.33006 -0.32848 -0.32271 -0.32040 -0.32003 -0.31691 -0.31288 -0.31126 -0.31001 -0.01071 0.01134 0.02334 0.02454 0.03514 0.03978 0.06576 0.07441 0.08380 0.08787 0.08996 0.09569 0.10068 0.10600 0.11571 0.11658 0.11928 0.12920 0.13434 0.14208 0.14374 0.15050 0.15570 0.15656 0.16596 0.17056 0.17186 0.17550 0.18034 0.18426 0.18791 0.19333 0.19827 0.20401 0.21207 0.21261 0.21689 0.22011 0.22747 0.23071 0.23158 0.23402 0.23877 0.24311 0.24408 0.24582 0.24770 0.25288 0.26032 0.26228 0.26507 0.26683 0.26935 0.27300 0.27654 0.28257 0.28522 0.28731 0.28913 0.29233 0.29528 0.30042 0.30231 0.30876 0.30981 0.31747 0.32366 0.33417 0.34499 0.35609 0.36495 0.38581 0.41571 0.41953 0.42643 0.44440 0.45115 0.45474 0.45617 0.46804 0.48247 0.48644 0.51029 0.51460 0.51982 0.52558 0.53221 0.54162 0.54707 0.54821 0.56392 0.56937 0.56973 0.57693 0.58450 0.58938 0.59875 0.60447 0.61027 0.61168 0.62375 0.63153 0.63911 0.64357 0.65400 0.66430 0.66789 0.67570 0.68243 0.70013 0.70119 0.71735 0.92173 0.93269 0.94411 0.94619 0.95876 0.96386 0.96451 0.97328 0.98095 0.99003 0.99756 1.00275 1.01340 1.02108 1.02295 1.03054 1.03695 1.03959 1.04447 1.04688 1.05521 1.05834 1.06163 1.06788 1.07183 1.07919 1.08649 1.09043 1.09205 1.10116 1.10416 1.10894 1.11757 1.12336 1.12984 1.14262 1.14721 1.16063 1.16987 1.18144 1.20385 1.20641 1.22593 1.25087 1.25997 1.26710 1.27892 1.28268 1.29440 1.30328 1.31315 1.31605 1.31967 1.33184 1.33629 1.34259 1.35172 1.35558 1.37124 1.37264 1.37617 1.38733 1.39074 1.39493 1.40951 1.41312 1.42758 1.43626 1.44143 1.44953 1.46382 1.46586 1.47665 1.49347 1.49786 1.50311 1.52219 1.53350 1.53424 1.53902 1.54915 1.56059 1.56782 1.58073 1.58657 1.59876 1.61765 1.62025 1.62354 1.62793 1.64333 1.66624 1.67458 1.68321 1.69767 1.70886 1.71699 1.72995 1.74757 1.75471 1.76048 1.76763 1.77577 1.77696 1.78703 1.78965 1.81054 1.82107 1.82830 1.86104 1.86633 1.87928 2.02242 2.02379 2.02679 2.02972 2.03688 2.03922 2.15639 2.19572 2.21597 2.22512 2.23212 2.26035 2.26969 2.27267 2.29299 2.30263 2.30815 2.31063 2.32674 2.34662 2.36020 2.36902 2.37593 2.38942 2.40658 2.41801 2.43334 2.46394 2.47038 2.49199 2.51061 2.51929 2.53887 2.54818 2.60198 2.62331 2.63577 2.65773 2.66763 2.67824 2.69676 2.70227 2.71610 2.72534 2.72678 2.74827 2.76045 2.79508 2.80491 2.80755 2.82646 2.82990 2.84532 2.87472 2.90064 2.91022 3.05742 3.06151 3.06886 3.07062 3.08196 3.09529 3.10458 3.10950 3.12010 3.12113 3.12488 3.12792 3.13037 3.13739 3.13953 3.14476 3.15426 3.15536 3.15800 3.17288 3.17419 3.18167 3.18491 3.19238 3.20186 3.21168 3.21613 3.22593 3.29381 3.29950 3.30709 3.30941 3.31437 3.31953 3.32938 3.34247 3.34849 3.35186 3.35521 3.36584 3.38016 3.39429 3.66912 3.67458 3.69183 3.70253 3.71220 3.72012 3.73263 3.74412 3.74698 3.75814 3.76081 3.76910 3.77682 3.78769 3.88986 3.89310 3.90145 3.90485 3.91146 3.91359 3.91834 3.92298 3.94009 3.94176 3.95443 3.96276 3.98372 4.01181 4.97364 4.99443 5.00765 5.01148 5.01581 5.02196 5.02276 5.02924 5.03661 5.04895 5.05347 5.07994 5.11041 5.12763 5.37352 5.38214 5.39030 5.40907 5.41442 5.41748 5.43073 5.45801 5.47424 5.48779 5.49989 5.51133 5.53283 5.54301 5.64122 5.65569 5.66180 5.66423 5.67136 5.67398 5.68412 5.69427 5.71146 5.72502 5.73214 5.74443 5.75085 5.75674 49.87771 49.89429 49.90035 49.90659 49.91034 49.91682 49.92822 49.93172 49.93897 49.94648 49.95012 49.95462 49.96280 49.97744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.829169 0.292931 0.407825 -0.825100 0.381095 -0.640852 0.357655 0.433726 0.326721 -0.748154 0.393365 -0.795361 0.377276 -0.781223 0.435641 0.304139 -0.694367 0.368366 0.375011 -0.635011 0.348249 0.335634 -0.716806 0.315898 0.361223 -0.681210 0.367710 0.350195 -0.763439 0.303470 0.412637 -0.721713 0.421151 0.283973 -0.738011 0.393247 0.304712 -0.623571 0.332064 0.390719 0.344543 0.474811 -0.00000 1.0925 2.5510 -0.1743 2.7806 -87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553 -0.3058 2.3422 -2.0364 1.6061 1.9159 -1.8553 13.7878 49.8302 1.1893 58.9438 1.9761 12.3038 -51.8135 25.9657 -8.2722 1.9027 -3055.2143 -1484.4527 -1200.6634 109.1447 -202.4921 -173.3666 -96.5206 167.2164 85.3724 -670.3177 -732.9624 -506.7030 -91.1595 4.6048 57.0788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6958053 RMSD=1.879e-09 Dipole=-0.9782227,-0.2065872,0.4440013 Quadrupole=2.2932718,-2.9640979,0.6708261,0.3774983,-0.4152896,-0.6953208 PG=C01 [X(H28O14)] 0 -1.9652260118 -0.6345148364 0.8636679512 0 2.0689413571 -2.7267676375 -3.2526962709 0 2.2640276664 1.3128947101 0.7241574364 0 -0.6326857691 1.3906031863 -0.4474915863 0 -1.1310498309 0.6441008917 -0.0437582432 0 0.4087297935 0.1347402501 3.579926857 0 0.3969564542 -0.7103706726 3.0903050378 0 -0.7169141103 2.1385579415 0.1955265877 0 -0.5124872059 0.4481686333 3.5542115413 0 1.5630478572 -2.1418005914 -2.6805208444 0 1.9080992933 -1.2192897413 -2.8340071408 0 2.0429540386 0.8320634783 -0.0943590343 0 1.0849212164 1.0151213202 -0.2218266756 0 0.0961126454 -2.1205446863 1.9207853748 0 0.8117802149 -2.1355387544 1.2148394945 0 0.0310469346 -3.0126068819 2.2746062548 0 1.9632210201 -1.9288294237 0.1155853024 0 2.1231799613 -0.9617155712 0.0759019705 0 1.8069987237 -2.1919585289 -0.8103051889 0 -0.6776912847 3.1298403116 1.611119957 0 0.2198503702 2.9824319492 1.9602668879 0 -1.2682102284 2.6357721134 2.2046680289 0 -2.203367962 1.0808949407 2.9209523236 0 -3.0146041813 1.0825228783 3.4372053902 0 -2.3322621553 0.4471619427 2.1751657727 0 -1.163982725 -1.4663337489 -3.1144448253 0 -0.2789494291 -1.8568723743 -2.9923253184 0 -1.0000147973 -0.5148441184 -3.2412945215 0 1.8481438828 2.0605524273 2.4396919615 0 2.4972769558 2.4317568794 3.0447039509 0 1.4023994225 1.3114120256 2.9206690328 0 -2.9777173472 -1.981014696 -1.2104204512 0 -2.3339623449 -1.8272215833 -1.9482304665 0 -3.8410176664 -2.1095318251 -1.610725278 0 -0.4407513741 1.2901120315 -3.09768064 0 -0.6121650566 1.4601693675 -2.1371943163 0 -0.8429021092 2.0103500408 -3.5919085114 0 2.2525231787 0.4182730293 -2.8774728252 0 2.452802478 0.7116516084 -1.9702675687 0 -1.303753914 -1.2741309174 1.205465274 0 1.4144110563 0.861577781 -3.1026435356 0 -2.4846496923 -1.1147080952 0.1752221838 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9652,-.6345,.8637;2.0689,-2.7268,-3.2527;2.264,1.3129,.7242;-.6327,1.3906,-.4475;-1.1311,.6441,-.0438;.4087,.1347,3.5799;.397,-.7104,3.0903;-.7169,2.1386,.1955;-.5125,.4482,3.5542;1.563,-2.1418,-2.6805;1.9081,-1.2193,-2.834;2.043,.8321,-.0944;1.0849,1.0151,-.2218;.0961,-2.1205,1.9208;.8118,-2.1355,1.2148;.031,-3.0126,2.2746;1.9632,-1.9288,.1156;2.1232,-.9617,.0759;1.807,-2.192,-.8103;-.6777,3.1298,1.6111;.2198,2.9824,1.9603;-1.2682,2.6358,2.2047;-2.2034,1.0809,2.921;-3.0146,1.0825,3.4372;-2.3323,.4472,2.1752;-1.164,-1.4663,-3.1144;-.2789,-1.8569,-2.9923;-1,-.5148,-3.2413;1.8481,2.0606,2.4397;2.4973,2.4318,3.0447;1.4024,1.3114,2.9207;-2.9777,-1.981,-1.2104;-2.334,-1.8272,-1.9482;-3.841,-2.1095,-1.6107;-.4408,1.2901,-3.0977;-.6122,1.4602,-2.1372;-.8429,2.0103,-3.5919;2.2525,.4183,-2.8775;2.4528,.7117,-1.9703;-1.3038,-1.2741,1.2055;1.4144,.8616,-3.1026;-2.4846,-1.1147,.1752; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF11/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 14H2O CONF11 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.2961401745 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0444691431 0.000000 6.131597 0.000000 4.658160 5.672063 0.000000 2.756067 5.667513 3.125660 0.000000 1.775987 5.648007 3.544507 0.984192 0.000000 3.688561 7.591394 3.603553 4.345324 3.970071 0.000000 3.247087 6.862584 3.630181 4.241493 3.740555 0.976770 0.000000 3.113620 6.581992 3.138022 0.989951 1.569130 4.091030 4.211513 0.000000 3.243714 7.942165 4.057831 4.112938 3.656008 0.973416 1.544186 3.765630 0.000000 5.223208 0.962029 4.900829 4.720757 4.687422 6.760791 6.058976 5.638381 7.063121 0.000000 5.386781 1.572787 4.381687 4.354605 4.527046 6.724586 6.135147 5.229141 7.031998 0.996817 0.000000 4.374263 4.758261 0.974701 2.756033 3.179967 4.081339 3.902627 3.067219 4.470987 3.970190 3.425187 0.000000 3.633593 4.914896 1.540729 1.772593 2.253862 3.960510 3.797477 2.164002 4.139035 4.029881 3.534643 0.983659 0.000000 2.752253 5.569962 4.233235 4.297446 3.606747 2.817231 1.856576 4.666635 3.104314 4.829531 5.167553 4.070491 3.924402 0.000000 3.176186 4.678555 3.773789 4.157343 3.617327 3.303067 2.391768 4.652291 3.728524 3.967149 4.293552 3.469359 3.473510 1.005368 0.000000 3.410451 5.897948 5.108822 5.219063 4.482945 3.428163 2.469726 5.605044 3.729583 5.259146 5.730379 4.943810 4.854423 0.961872 1.581739 0.000000 4.203281 3.463120 3.312042 4.251402 4.027390 4.321623 3.575861 4.871669 4.858333 2.832614 3.034235 2.770011 3.090648 2.604150 1.605274 3.093419 0.000000 4.176446 3.768012 2.369372 3.660893 3.630837 4.052128 3.482764 4.206203 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7561,2.1056,.037;-4.2108,-.9615,1.9129;.9316,-2.5485,.1214;.1567,-.0439,-1.5805;.3047,.7493,-1.0168;3.3214,-.1708,1.3944;2.5596,.1595,1.9088;1.0342,-.2355,-1.9968;3.5019,.5294,.7428;-3.4178,-.7082,1.4306;-3.2549,-1.4186,.7506;.0193,-2.2053,.124;.0613,-1.4243,-.4726;.9894,.9397,2.5192;.2614,.2479,2.5653;.9958,1.3983,3.3647;-.7914,-.9595,2.4615;-.4889,-1.5129,1.71;-1.7295,-.774,2.2702;2.7037,-.5856,-2.2762;2.8857,-1.3109,-1.6516;3.1289,.1986,-1.8896;3.3119,1.7486,-.7195;3.8687,2.5189,-.8648;2.4019,2.0777,-.5246;-3.3073,1.4448,-.4223;-3.4234,.8166,.3143;-3.0916,.8881,-1.1916;2.8334,-2.363,-.0326;3.4664,-3.0629,.1537;3.0468,-1.6109,.5838;-1.5587,3.4383,-.0375;-2.2473,2.7384,-.1732;-1.8926,4.2447,-.4378;-2.3508,-.3652,-2.4049;-1.3831,-.2126,-2.2593;-2.5049,-.3389,-3.3537;-2.7278,-2.4206,-.4825;-1.8002,-2.6599,-.305;.7736,1.8,.9696;-2.6923,-1.8643,-1.2819;-.0067,2.7278,-.0361; 0.3886809 0.2570598 0.2357768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.75D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69580526942 -1070.69580527 1 1.067239162133e+03 -5.119426680313e+03 1.688240041879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT10040.800S Tue Nov 5 00:55:10 2024 -19.14833 -19.14160 -19.13851 -19.13699 -19.13509 -19.12802 -19.12601 -19.12170 -19.12085 -19.12018 -19.11799 -19.11783 -19.11221 -19.11139 -1.04146 -1.03532 -1.03099 -1.02856 -1.02673 -1.02099 -1.01778 -1.01123 -1.00762 -1.00516 -1.00380 -0.99726 -0.99449 -0.99228 -0.56803 -0.56057 -0.55618 -0.55269 -0.54969 -0.54485 -0.53814 -0.53708 -0.53538 -0.53180 -0.52911 -0.52389 -0.52327 -0.52255 -0.45660 -0.44861 -0.43660 -0.43040 -0.42420 -0.42259 -0.40396 -0.40096 -0.39768 -0.39698 -0.38601 -0.37837 -0.37378 -0.35866 -0.34413 -0.33886 -0.33802 -0.33477 -0.33157 -0.33006 -0.32848 -0.32271 -0.32040 -0.32003 -0.31691 -0.31288 -0.31126 -0.31001 -0.01071 0.01134 0.02334 0.02454 0.03514 0.03978 0.06576 0.07441 0.08380 0.08787 0.08996 0.09569 0.10068 0.10600 0.11571 0.11658 0.11928 0.12920 0.13434 0.14208 0.14374 0.15050 0.15570 0.15656 0.16596 0.17056 0.17186 0.17550 0.18034 0.18426 0.18791 0.19333 0.19827 0.20401 0.21207 0.21261 0.21689 0.22011 0.22747 0.23071 0.23158 0.23402 0.23877 0.24311 0.24408 0.24582 0.24770 0.25288 0.26032 0.26228 0.26507 0.26683 0.26935 0.27300 0.27654 0.28257 0.28522 0.28731 0.28913 0.29233 0.29528 0.30042 0.30231 0.30876 0.30981 0.31747 0.32366 0.33417 0.34499 0.35609 0.36495 0.38581 0.41571 0.41953 0.42643 0.44440 0.45115 0.45474 0.45617 0.46804 0.48247 0.48644 0.51029 0.51460 0.51982 0.52558 0.53221 0.54162 0.54707 0.54821 0.56392 0.56937 0.56973 0.57693 0.58450 0.58938 0.59875 0.60447 0.61027 0.61168 0.62375 0.63153 0.63911 0.64357 0.65400 0.66430 0.66789 0.67570 0.68243 0.70013 0.70119 0.71735 0.92173 0.93269 0.94411 0.94619 0.95876 0.96386 0.96451 0.97328 0.98095 0.99003 0.99756 1.00275 1.01340 1.02108 1.02295 1.03054 1.03695 1.03959 1.04447 1.04688 1.05521 1.05834 1.06163 1.06788 1.07183 1.07919 1.08649 1.09043 1.09205 1.10116 1.10416 1.10894 1.11757 1.12336 1.12984 1.14262 1.14721 1.16063 1.16987 1.18144 1.20385 1.20641 1.22593 1.25087 1.25997 1.26710 1.27892 1.28268 1.29440 1.30328 1.31315 1.31605 1.31967 1.33184 1.33629 1.34259 1.35172 1.35558 1.37124 1.37264 1.37617 1.38733 1.39074 1.39493 1.40951 1.41312 1.42758 1.43626 1.44143 1.44953 1.46382 1.46586 1.47665 1.49347 1.49786 1.50311 1.52219 1.53350 1.53424 1.53902 1.54915 1.56059 1.56782 1.58073 1.58657 1.59876 1.61765 1.62025 1.62354 1.62793 1.64333 1.66624 1.67458 1.68321 1.69767 1.70886 1.71699 1.72995 1.74757 1.75471 1.76048 1.76763 1.77577 1.77696 1.78703 1.78965 1.81054 1.82107 1.82830 1.86104 1.86633 1.87928 2.02242 2.02379 2.02679 2.02972 2.03688 2.03922 2.15639 2.19572 2.21597 2.22512 2.23212 2.26035 2.26969 2.27267 2.29299 2.30263 2.30815 2.31063 2.32674 2.34662 2.36020 2.36902 2.37593 2.38942 2.40658 2.41801 2.43334 2.46394 2.47038 2.49199 2.51061 2.51929 2.53887 2.54818 2.60198 2.62331 2.63577 2.65773 2.66763 2.67824 2.69676 2.70227 2.71610 2.72534 2.72678 2.74827 2.76045 2.79508 2.80491 2.80755 2.82646 2.82990 2.84532 2.87472 2.90064 2.91022 3.05742 3.06151 3.06886 3.07062 3.08196 3.09529 3.10458 3.10950 3.12010 3.12113 3.12488 3.12792 3.13037 3.13739 3.13953 3.14476 3.15426 3.15536 3.15800 3.17288 3.17419 3.18167 3.18491 3.19238 3.20186 3.21168 3.21613 3.22593 3.29381 3.29950 3.30709 3.30941 3.31437 3.31953 3.32938 3.34247 3.34849 3.35186 3.35521 3.36584 3.38016 3.39429 3.66912 3.67458 3.69183 3.70253 3.71220 3.72012 3.73263 3.74412 3.74698 3.75814 3.76081 3.76910 3.77682 3.78769 3.88986 3.89310 3.90145 3.90485 3.91146 3.91359 3.91834 3.92298 3.94009 3.94176 3.95443 3.96276 3.98372 4.01181 4.97364 4.99443 5.00765 5.01148 5.01581 5.02196 5.02276 5.02924 5.03661 5.04895 5.05347 5.07994 5.11041 5.12763 5.37352 5.38214 5.39030 5.40907 5.41442 5.41748 5.43073 5.45801 5.47424 5.48779 5.49989 5.51133 5.53283 5.54301 5.64122 5.65569 5.66180 5.66423 5.67136 5.67398 5.68412 5.69427 5.71146 5.72502 5.73214 5.74443 5.75085 5.75674 49.87771 49.89429 49.90035 49.90659 49.91034 49.91682 49.92822 49.93172 49.93897 49.94648 49.95012 49.95462 49.96280 49.97744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.829169 0.292931 0.407825 -0.825100 0.381095 -0.640852 0.357655 0.433726 0.326721 -0.748154 0.393365 -0.795361 0.377276 -0.781223 0.435641 0.304139 -0.694367 0.368366 0.375011 -0.635011 0.348249 0.335634 -0.716806 0.315898 0.361223 -0.681210 0.367710 0.350195 -0.763439 0.303470 0.412637 -0.721713 0.421151 0.283973 -0.738011 0.393247 0.304712 -0.623571 0.332064 0.390719 0.344543 0.474811 -0.00000 1.0925 2.5510 -0.1743 2.7806 -87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553 -0.3058 2.3422 -2.0364 1.6061 1.9159 -1.8553 13.7878 49.8302 1.1893 58.9438 1.9761 12.3038 -51.8135 25.9657 -8.2722 1.9027 -3055.2143 -1484.4527 -1200.6634 109.1447 -202.4921 -173.3666 -96.5206 167.2164 85.3724 -670.3177 -732.9624 -506.7030 -91.1595 4.6048 57.0788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6958053 RMSD=1.879e-09 Dipole=-0.9782227,-0.2065872,0.4440013 Quadrupole=2.2932718,-2.9640979,0.6708261,0.3774983,-0.4152896,-0.6953208 PG=C01 [X(H28O14)] 0 -1.9652260118 -0.6345148364 0.8636679512 0 2.0689413571 -2.7267676375 -3.2526962709 0 2.2640276664 1.3128947101 0.7241574364 0 -0.6326857691 1.3906031863 -0.4474915863 0 -1.1310498309 0.6441008917 -0.0437582432 0 0.4087297935 0.1347402501 3.579926857 0 0.3969564542 -0.7103706726 3.0903050378 0 -0.7169141103 2.1385579415 0.1955265877 0 -0.5124872059 0.4481686333 3.5542115413 0 1.5630478572 -2.1418005914 -2.6805208444 0 1.9080992933 -1.2192897413 -2.8340071408 0 2.0429540386 0.8320634783 -0.0943590343 0 1.0849212164 1.0151213202 -0.2218266756 0 0.0961126454 -2.1205446863 1.9207853748 0 0.8117802149 -2.1355387544 1.2148394945 0 0.0310469346 -3.0126068819 2.2746062548 0 1.9632210201 -1.9288294237 0.1155853024 0 2.1231799613 -0.9617155712 0.0759019705 0 1.8069987237 -2.1919585289 -0.8103051889 0 -0.6776912847 3.1298403116 1.611119957 0 0.2198503702 2.9824319492 1.9602668879 0 -1.2682102284 2.6357721134 2.2046680289 0 -2.203367962 1.0808949407 2.9209523236 0 -3.0146041813 1.0825228783 3.4372053902 0 -2.3322621553 0.4471619427 2.1751657727 0 -1.163982725 -1.4663337489 -3.1144448253 0 -0.2789494291 -1.8568723743 -2.9923253184 0 -1.0000147973 -0.5148441184 -3.2412945215 0 1.8481438828 2.0605524273 2.4396919615 0 2.4972769558 2.4317568794 3.0447039509 0 1.4023994225 1.3114120256 2.9206690328 0 -2.9777173472 -1.981014696 -1.2104204512 0 -2.3339623449 -1.8272215833 -1.9482304665 0 -3.8410176664 -2.1095318251 -1.610725278 0 -0.4407513741 1.2901120315 -3.09768064 0 -0.6121650566 1.4601693675 -2.1371943163 0 -0.8429021092 2.0103500408 -3.5919085114 0 2.2525231787 0.4182730293 -2.8774728252 0 2.452802478 0.7116516084 -1.9702675687 0 -1.303753914 -1.2741309174 1.205465274 0 1.4144110563 0.861577781 -3.1026435356 0 -2.4846496923 -1.1147080952 0.1752221838 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9652,-.6345,.8637;2.0689,-2.7268,-3.2527;2.264,1.3129,.7242;-.6327,1.3906,-.4475;-1.1311,.6441,-.0438;.4087,.1347,3.5799;.397,-.7104,3.0903;-.7169,2.1386,.1955;-.5125,.4482,3.5542;1.563,-2.1418,-2.6805;1.9081,-1.2193,-2.834;2.043,.8321,-.0944;1.0849,1.0151,-.2218;.0961,-2.1205,1.9208;.8118,-2.1355,1.2148;.031,-3.0126,2.2746;1.9632,-1.9288,.1156;2.1232,-.9617,.0759;1.807,-2.192,-.8103;-.6777,3.1298,1.6111;.2198,2.9824,1.9603;-1.2682,2.6358,2.2047;-2.2034,1.0809,2.921;-3.0146,1.0825,3.4372;-2.3323,.4472,2.1752;-1.164,-1.4663,-3.1144;-.2789,-1.8569,-2.9923;-1,-.5148,-3.2413;1.8481,2.0606,2.4397;2.4973,2.4318,3.0447;1.4024,1.3114,2.9207;-2.9777,-1.981,-1.2104;-2.334,-1.8272,-1.9482;-3.841,-2.1095,-1.6107;-.4408,1.2901,-3.0977;-.6122,1.4602,-2.1372;-.8429,2.0103,-3.5919;2.2525,.4183,-2.8775;2.4528,.7117,-1.9703;-1.3038,-1.2741,1.2055;1.4144,.8616,-3.1026;-2.4846,-1.1147,.1752; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF11/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 14H2O CONF11 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1293.2961401745 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0444691431 0.000000 6.131597 0.000000 4.658160 5.672063 0.000000 2.756067 5.667513 3.125660 0.000000 1.775987 5.648007 3.544507 0.984192 0.000000 3.688561 7.591394 3.603553 4.345324 3.970071 0.000000 3.247087 6.862584 3.630181 4.241493 3.740555 0.976770 0.000000 3.113620 6.581992 3.138022 0.989951 1.569130 4.091030 4.211513 0.000000 3.243714 7.942165 4.057831 4.112938 3.656008 0.973416 1.544186 3.765630 0.000000 5.223208 0.962029 4.900829 4.720757 4.687422 6.760791 6.058976 5.638381 7.063121 0.000000 5.386781 1.572787 4.381687 4.354605 4.527046 6.724586 6.135147 5.229141 7.031998 0.996817 0.000000 4.374263 4.758261 0.974701 2.756033 3.179967 4.081339 3.902627 3.067219 4.470987 3.970190 3.425187 0.000000 3.633593 4.914896 1.540729 1.772593 2.253862 3.960510 3.797477 2.164002 4.139035 4.029881 3.534643 0.983659 0.000000 2.752253 5.569962 4.233235 4.297446 3.606747 2.817231 1.856576 4.666635 3.104314 4.829531 5.167553 4.070491 3.924402 0.000000 3.176186 4.678555 3.773789 4.157343 3.617327 3.303067 2.391768 4.652291 3.728524 3.967149 4.293552 3.469359 3.473510 1.005368 0.000000 3.410451 5.897948 5.108822 5.219063 4.482945 3.428163 2.469726 5.605044 3.729583 5.259146 5.730379 4.943810 4.854423 0.961872 1.581739 0.000000 4.203281 3.463120 3.312042 4.251402 4.027390 4.321623 3.575861 4.871669 4.858333 2.832614 3.034235 2.770011 3.090648 2.604150 1.605274 3.093419 0.000000 4.176446 3.768012 2.369372 3.660893 3.630837 4.052128 3.482764 4.206203 4.586191 3.050281 2.929194 1.803626 2.252667 2.975816 2.096380 3.662987 0.981056 0.000000 4.411065 2.513943 3.853239 4.349534 4.154871 5.161668 4.404325 5.112260 5.603507 1.886726 2.247593 3.116563 3.339620 3.223521 2.257178 3.652964 0.975149 1.548816 0.000000 4.048061 8.093241 3.569552 2.695339 3.020440 3.745282 4.253243 1.728607 3.315759 7.157464 6.735013 3.948461 3.307345 5.316127 5.486327 6.218696 5.899253 5.190627 6.352836 0.000000 4.365706 7.949156 2.914444 3.009657 3.362862 3.281512 3.865895 2.168861 3.082121 7.042645 6.594673 3.488449 3.062710 5.104629 5.205734 6.006242 5.528352 4.767577 6.080249 0.974276 0.000000 3.602623 8.347229 4.051990 2.998047 3.006824 3.310381 3.841068 2.141915 2.679178 7.396370 7.094977 4.416186 3.748548 4.956260 5.298257 5.796304 5.970092 5.382851 6.469463 0.972170 1.547330 0.000000 2.689193 8.418127 4.983709 3.729528 3.182792 2.855260 3.162120 3.279656 1.913227 7.479850 7.437377 5.213950 4.549091 4.066591 4.727302 4.708198 5.855680 5.566470 6.380979 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4.129304 6.942447 3.036538 2.155436 3.073388 2.903661 5.988806 5.290230 6.770363 4.294713 3.732279 3.838362 5.633957 5.617656 6.205786 7.029945 7.901558 6.485721 3.473820 3.204623 2.782663 5.687104 6.436454 6.040098 5.563419 4.755272 6.218749 1.904020 2.323234 2.579636 0.974501 1.543700 5.523538 0.000000 0.987089 5.923221 5.361392 3.177126 2.230156 4.639481 4.118841 3.702572 4.213025 5.059056 5.325659 4.935766 4.175603 3.273993 3.604074 3.786577 4.522157 4.611439 4.533208 4.831469 5.223721 4.434465 3.526872 3.968527 2.542132 3.562262 3.930557 3.773137 5.829511 6.755067 5.341600 1.706930 2.244868 2.453368 4.546710 3.934903 5.162615 5.840358 5.684817 1.575224 5.463770 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7561,2.1056,.037;-4.2108,-.9615,1.9129;.9316,-2.5485,.1214;.1567,-.0439,-1.5805;.3047,.7493,-1.0168;3.3214,-.1708,1.3944;2.5596,.1595,1.9088;1.0342,-.2355,-1.9968;3.5019,.5294,.7428;-3.4178,-.7082,1.4306;-3.2549,-1.4186,.7506;.0193,-2.2053,.124;.0613,-1.4243,-.4726;.9894,.9397,2.5192;.2614,.2479,2.5653;.9958,1.3983,3.3647;-.7914,-.9595,2.4615;-.4889,-1.5129,1.71;-1.7295,-.774,2.2702;2.7037,-.5856,-2.2762;2.8857,-1.3109,-1.6516;3.1289,.1986,-1.8896;3.3119,1.7486,-.7195;3.8687,2.5189,-.8648;2.4019,2.0777,-.5246;-3.3073,1.4448,-.4223;-3.4234,.8166,.3143;-3.0916,.8881,-1.1916;2.8334,-2.363,-.0326;3.4664,-3.0629,.1537;3.0468,-1.6109,.5838;-1.5587,3.4383,-.0375;-2.2473,2.7384,-.1732;-1.8926,4.2447,-.4378;-2.3508,-.3652,-2.4049;-1.3831,-.2126,-2.2593;-2.5049,-.3389,-3.3537;-2.7278,-2.4206,-.4825;-1.8002,-2.6599,-.305;.7736,1.8,.9696;-2.6923,-1.8643,-1.2819;-.0067,2.7278,-.0361; 0.3886809 0.2570598 0.2357768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 9.01D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70721971575 -1070.73577425608 -0.028554540335 -1070.73592857487 -0.000154318786 -1070.73601852481 -0.000089949943 -1070.73603502957 -0.000016504765 -1070.73603560313 -0.000000573553 -1070.73603566281 -0.000000059683 -1070.73603567240 -0.000000009590 -1070.73603567246 -0.000000000064 -1070.73603567248 -0.000000000019 -1070.73603567 10 1.067125287211e+03 -5.119593799462e+03 1.688480805547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91270 1.93181 1.94609 1.95735 1.97388 1.99484 2.00672 2.02983 2.04010 2.04456 2.07759 2.08921 2.09814 2.10681 2.12589 2.13443 2.14222 2.15695 2.16881 2.18880 2.21990 2.22696 2.23736 2.25223 2.26036 2.27701 2.30000 2.31732 2.32425 2.32919 2.35334 2.42473 2.68452 2.70115 2.70944 2.71591 2.73178 2.74276 2.74712 2.75549 2.76455 2.78314 2.79953 2.80724 2.82116 2.83358 2.84345 2.84947 2.87704 2.88383 2.89333 2.90840 2.94577 2.97483 2.98425 3.00013 3.02258 3.07346 3.08436 3.09993 3.12103 3.13203 3.15773 3.17205 3.17781 3.18573 3.19797 3.20435 3.21210 3.21654 3.22629 3.23009 3.24094 3.24878 3.26607 3.28031 3.28110 3.28947 3.30010 3.31006 3.31968 3.33154 3.33854 3.35119 3.35438 3.36686 3.37503 3.38205 3.38279 3.38737 3.38809 3.39475 3.41094 3.41385 3.41966 3.42464 3.43030 3.43317 3.43635 3.44366 3.45129 3.45433 3.45877 3.46104 3.46768 3.47282 3.47807 3.49197 3.49338 3.50282 3.51042 3.51104 3.51701 3.52353 3.52996 3.53375 3.54202 3.54392 3.55414 3.55884 3.57097 3.57873 3.58629 3.59533 3.60155 3.61017 3.61951 3.63934 3.65866 3.68516 3.80595 3.81120 3.81290 3.82020 3.83061 3.86510 3.88036 3.91872 3.93145 3.96091 3.97746 3.98495 4.00439 4.01018 4.01932 4.03295 4.03864 4.05101 4.05474 4.07553 4.09777 4.12022 4.12962 4.13699 4.15075 4.15411 4.15862 4.16867 4.17616 4.17937 4.18701 4.20136 4.21450 4.22720 4.24384 4.24947 4.25975 4.26723 4.28283 4.29923 4.30445 4.31422 4.32545 4.33001 4.33837 4.34931 4.35743 4.36210 4.36832 4.38755 4.39216 4.39719 4.40852 4.43293 4.45419 4.47727 4.63659 4.64142 4.64403 4.64879 4.65390 4.66301 4.69827 4.70446 4.73723 4.74409 4.75424 4.75965 4.77590 4.77806 4.82216 4.83300 4.84550 4.85033 4.85955 4.86703 4.87313 4.88364 4.89605 4.90098 4.90850 4.91579 4.92172 4.95230 5.05221 5.08031 5.08430 5.10176 5.11215 5.12230 5.13046 5.14491 5.15310 5.15620 5.16188 5.16932 5.17282 5.19042 5.19739 5.20039 5.21184 5.21618 5.22527 5.23221 5.24285 5.24689 5.25513 5.25915 5.26224 5.26504 5.26939 5.27633 5.27875 5.29007 5.30020 5.30226 5.31106 5.31311 5.31977 5.32251 5.33039 5.34477 5.35141 5.35306 5.36537 5.36922 5.37600 5.38535 5.38829 5.39520 5.40090 5.40668 5.41289 5.42381 5.43140 5.43970 5.44492 5.44945 5.45463 5.45602 5.46356 5.47162 5.47706 5.49073 5.49472 5.50337 5.50830 5.51411 5.52792 5.53366 5.54175 5.54398 5.54900 5.55695 5.56463 5.57105 5.57426 5.57961 5.58372 5.58974 5.59691 5.60006 5.60708 5.60834 5.61678 5.61880 5.62418 5.63152 5.63613 5.64305 5.65361 5.67350 5.68056 5.68250 5.70302 5.73199 5.73456 5.74477 5.75412 5.76232 5.76739 5.77355 5.78594 5.79160 5.80319 5.82010 5.82881 5.84035 5.86722 5.87623 5.88769 5.90275 5.93325 5.93617 5.94021 5.98041 6.89396 6.92939 6.93408 6.95193 6.95981 6.96146 6.98339 6.99726 6.99829 7.00904 7.01181 7.01331 7.01852 7.02115 7.03352 7.03628 7.05004 7.06198 7.07082 7.07539 7.08606 7.09288 7.11413 7.12461 7.14047 7.14733 7.17328 7.19410 14.34548 14.35311 14.35728 14.35766 14.36228 14.37690 14.38180 14.38729 14.39339 14.39828 14.40280 14.40417 14.40606 14.40867 14.41617 14.41887 14.42012 14.42495 14.42736 14.43264 14.43856 14.44151 14.44331 14.44557 14.45451 14.45661 14.46233 14.46567 14.46923 14.47350 14.47762 14.47836 14.48873 14.49061 14.49775 14.50013 14.50572 14.50959 14.51664 14.52990 14.53778 14.57344 14.66354 14.66641 14.66879 14.67206 14.67442 14.67498 14.68117 14.68822 14.69575 14.69628 14.69813 14.69941 14.70960 14.71566 15.02447 15.03809 15.04111 15.04359 15.04507 15.06578 15.07182 15.08016 15.08423 15.08608 15.08822 15.08880 15.09757 15.10989 50.00943 50.01435 50.01874 50.02567 50.03233 50.03935 50.04722 50.05818 50.07154 50.07869 50.08356 50.09142 50.10958 50.16104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.838521 0.255940 0.360176 -0.885216 0.422497 -0.693233 0.370194 0.448716 0.325997 -0.761187 0.482597 -0.810202 0.472998 -0.788817 0.529021 0.256091 -0.787631 0.397032 0.388385 -0.645019 0.332528 0.308630 -0.666494 0.268238 0.391793 -0.712742 0.374463 0.345878 -0.737483 0.264989 0.477221 -0.723179 0.482527 0.229112 -0.715596 0.454905 0.262628 -0.649599 0.306582 0.406809 0.335247 0.463729 -0.00000 1.0114 2.3943 -0.1355 2.6027 -87.1053 -84.7717 -88.7897 1.5585 1.6670 -1.6579 -0.2164 2.1172 -1.9008 1.5585 1.6670 -1.6579 12.3804 47.3018 1.0518 56.5694 1.3717 11.6292 -49.7193 24.7934 -7.6906 1.6516 -3035.8709 -1477.9182 -1190.1246 108.3318 -195.2213 -168.0377 -92.7530 159.5389 83.9503 -667.5813 -725.0795 -505.6249 -88.4442 3.7147 54.5681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7360357 RMSD=1.351e-09 Dipole=-0.9130303,-0.205082,0.4157409 Quadrupole=2.0728,-2.6892006,0.6164006,0.3289171,-0.4744017,-0.600921 PG=C01 [X(H28O14)] 0 -1.9652260118 -0.6345148364 0.8636679512 0 2.0689413571 -2.7267676375 -3.2526962709 0 2.2640276664 1.3128947101 0.7241574364 0 -0.6326857691 1.3906031863 -0.4474915863 0 -1.1310498309 0.6441008917 -0.0437582432 0 0.4087297935 0.1347402501 3.579926857 0 0.3969564542 -0.7103706726 3.0903050378 0 -0.7169141103 2.1385579415 0.1955265877 0 -0.5124872059 0.4481686333 3.5542115413 0 1.5630478572 -2.1418005914 -2.6805208444 0 1.9080992933 -1.2192897413 -2.8340071408 0 2.0429540386 0.8320634783 -0.0943590343 0 1.0849212164 1.0151213202 -0.2218266756 0 0.0961126454 -2.1205446863 1.9207853748 0 0.8117802149 -2.1355387544 1.2148394945 0 0.0310469346 -3.0126068819 2.2746062548 0 1.9632210201 -1.9288294237 0.1155853024 0 2.1231799613 -0.9617155712 0.0759019705 0 1.8069987237 -2.1919585289 -0.8103051889 0 -0.6776912847 3.1298403116 1.611119957 0 0.2198503702 2.9824319492 1.9602668879 0 -1.2682102284 2.6357721134 2.2046680289 0 -2.203367962 1.0808949407 2.9209523236 0 -3.0146041813 1.0825228783 3.4372053902 0 -2.3322621553 0.4471619427 2.1751657727 0 -1.163982725 -1.4663337489 -3.1144448253 0 -0.2789494291 -1.8568723743 -2.9923253184 0 -1.0000147973 -0.5148441184 -3.2412945215 0 1.8481438828 2.0605524273 2.4396919615 0 2.4972769558 2.4317568794 3.0447039509 0 1.4023994225 1.3114120256 2.9206690328 0 -2.9777173472 -1.981014696 -1.2104204512 0 -2.3339623449 -1.8272215833 -1.9482304665 0 -3.8410176664 -2.1095318251 -1.610725278 0 -0.4407513741 1.2901120315 -3.09768064 0 -0.6121650566 1.4601693675 -2.1371943163 0 -0.8429021092 2.0103500408 -3.5919085114 0 2.2525231787 0.4182730293 -2.8774728252 0 2.452802478 0.7116516084 -1.9702675687 0 -1.303753914 -1.2741309174 1.205465274 0 1.4144110563 0.861577781 -3.1026435356 0 -2.4846496923 -1.1147080952 0.1752221838