Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF13 gas EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.528,2.0573,-.9017;-1.4978,3.3463,.4229;.4669,3.9378,1.1723;3.8441,-.7854,.4565;4.7727,-.9215,.6537;3.5266,.2754,-1.9282;2.9897,1.0674,-1.7511;3.807,-.3699,-.4499;2.9019,-.3561,-2.3195;-2.4236,2.9825,.4699;-3.0059,3.7442,.4895;.0154,3.9528,.3249;.5764,3.3949,-.2601;-2.781,.9926,-1.4695;-2.7239,1.7816,-.9005;-3.35,.3755,-.9815;-2.0269,-2.6698,-.4111;-1.5145,-2.1019,-.9963;-1.3921,-2.9151,.2902;-2.6128,.7304,2.2083;-2.6206,1.585,1.7461;-3.2064,.1597,1.6938;-3.9003,-.9393,.3032;-4.7675,-1.3468,.278;-3.2436,-1.6528,.0962;2.1524,-2.9427,-.039;2.7961,-2.2654,.2447;1.9068,-2.6759,-.9399;-.3948,-.0658,-1.1629;-1.2801,.3434,-1.3741;-.3528,-.1414,-.1777;.0168,-2.9736,1.422;.0891,-3.6516,2.0959;.8627,-3.0031,.8811;-.2441,-.2254,1.5255;-.1867,-1.1769,1.7262;-1.1058,.1151,1.886;1.3877,-1.5691,-2.4243;.668,-1.0149,-2.0382;1.0738,-1.8918,-3.2705;2.117,1.2202,1.5662;1.3023,.7116,1.7382;.837,1.4137,-1.1381;2.8047,.5535,1.4134;1.8106,1.7774,.0076; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372090/Gau-3728.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372090/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF13/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 15-agua/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 13 43 45 10 12 12 5 8 27 7 8 9 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 42 39 40 42 44 45 1.9591 1.7625 0.9734 0.9924 0.9958 1.6331 0.9603 0.9589 0.9978 1.8258 0.973 1.6372 0.9707 1.943 0.9589 1.8467 1.9028 0.984 0.9745 0.971 1.6381 1.9189 0.9631 0.9772 1.6649 1.8082 0.9716 0.9709 1.6594 1.9035 0.9584 0.9916 0.9765 0.9711 1.5855 0.9979 0.989 1.6723 1.9254 1.7088 0.9587 1.0045 1.8336 0.9741 0.9942 1.8206 0.9869 0.9585 0.9757 0.97 1.6834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 7 13 13 43 5 5 8 7 7 8 1 6 2 2 2 11 11 15 2 2 3 1 15 15 16 14 18 18 19 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 32 9 9 39 42 42 44 35 1 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 38 38 38 41 41 41 42 43 13 43 45 43 45 45 8 27 27 8 9 9 6 38 11 15 21 15 21 21 3 13 13 12 16 30 30 23 19 25 25 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 42 37 42 42 35 39 40 40 44 45 45 41 29 160.7641 95.179 92.426 101.9406 91.9587 103.7718 106.376 117.6841 102.1693 104.5333 104.348 102.5779 154.4048 158.3543 105.9757 110.7117 113.3425 115.6543 120.4572 90.1886 112.1394 110.6974 104.3386 162.664 104.8003 103.4805 104.8185 160.0665 103.7976 102.3447 114.1673 164.4707 105.0762 103.9451 103.5577 164.63 161.6851 89.3648 122.2193 99.4008 126.4771 109.0554 106.7321 104.2185 113.2041 110.0653 106.2494 133.2985 104.7912 116.81 91.0724 92.0772 121.4419 108.6679 89.1758 107.1164 125.7844 102.2142 104.8962 106.8197 98.3494 108.1162 115.3844 121.1656 158.3572 101.3419 120.8625 107.1939 105.1548 100.5933 102.1616 163.1186 164.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 4 10 17 4 14 29 26 20 29 1 10 4 10 17 4 14 29 26 20 29 1 2 8 15 25 27 30 31 34 37 39 45 2 8 15 25 27 30 31 34 37 39 45 12 6 14 23 26 29 35 32 35 38 41 12 6 14 23 26 29 35 32 35 38 41 18 2 1 1 2 2 1 1 2 4 2 18 2 1 1 2 2 1 1 2 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3374 174.5839 172.1411 171.7459 175.8286 178.0247 175.6038 174.0301 170.856 175.7298 179.1313 185.4726 166.6857 175.1393 169.6563 171.5582 179.8601 177.893 188.5374 178.2509 174.8938 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 13 43 45 7 43 45 7 7 13 13 43 43 7 13 45 5 5 27 27 5 5 8 8 11 11 15 15 21 21 8 9 7 8 6 6 2 2 11 11 21 21 2 11 15 2 3 15 30 15 15 15 16 16 16 14 14 14 18 25 18 18 18 19 19 19 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 30 31 39 19 33 34 31 37 42 31 36 37 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 12 12 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 41 41 7 7 7 13 13 13 41 41 41 41 41 41 43 43 43 6 6 6 6 26 26 26 26 12 12 12 12 12 12 7 7 9 9 38 38 14 14 14 14 14 14 21 21 21 13 13 16 16 29 29 29 29 29 29 23 23 23 19 19 23 23 23 23 23 23 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 36 36 36 36 36 36 42 42 42 42 42 6 6 6 12 12 12 42 44 42 44 42 44 29 29 29 7 9 7 9 28 34 28 34 3 13 3 13 3 13 1 1 38 38 39 40 16 30 16 30 16 30 20 20 20 1 1 23 23 31 39 43 31 39 43 22 24 25 32 32 16 22 24 16 22 24 33 34 36 10 10 23 23 31 36 42 31 36 42 16 24 25 19 33 36 19 33 36 36 37 42 36 37 42 36 37 42 9 40 9 40 9 40 1 1 1 35 35 35 32 32 32 41 41 41 35 35 156.3101 -50.7764 53.2923 -134.1602 73.4534 -31.0653 -115.5066 -7.7808 82.9014 -169.3728 -19.4406 88.2852 89.1965 -99.6235 -4.5864 -125.6811 126.721 110.0065 2.4086 -119.5276 125.0353 -4.9561 -120.3931 101.4341 -142.3398 -132.734 -16.5078 -33.0131 83.213 -45.9364 61.4323 -66.5112 42.3008 49.1617 167.2669 143.1744 36.638 -93.3345 160.1291 29.7695 -76.7669 -79.1857 153.8356 33.5584 -69.6185 51.2047 -79.6165 29.0047 54.3759 -151.7215 -39.832 -53.9219 99.9807 -148.1298 53.4729 -172.4388 -55.7419 19.6322 -90.9465 9.1193 -81.4409 135.7035 119.1246 28.5644 -114.2913 178.8151 -56.3866 46.2331 -64.2501 44.2341 72.8485 -35.9169 -54.8158 -165.266 52.4453 53.4127 -57.0375 160.6738 -47.3594 -178.2717 52.3697 129.4615 -96.8643 37.2835 14.4625 148.1368 -77.7154 117.0696 2.1122 -123.8534 -45.3028 -160.2602 73.7742 -137.5405 107.5021 -18.4635 120.264 -8.4272 -83.8457 147.4631 7.6195 -121.0717 130.4341 23.3124 -93.5654 -58.4365 172.3126 50.4937 11.6783 125.3859 -95.3316 -1.7587 109.1714 -117.2614 -85.8766 19.9484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1468.8920874046 45 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= 510 RedAO= T EigKep= 7.75D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00066 0.00107 0.00355 0.00404 0.00451 0.00468 0.00534 0.00604 0.00640 0.00698 0.00732 0.00776 0.00891 0.00933 0.01081 0.01114 0.01232 0.01538 0.01579 0.01682 0.01724 0.01802 0.02033 0.02191 0.02333 0.02469 0.02648 0.02740 0.03142 0.03264 0.03306 0.03450 0.03514 0.03645 0.03766 0.04000 0.04117 0.04199 0.04312 0.04396 0.04445 0.04581 0.04680 0.04815 0.04897 0.04964 0.05080 0.05187 0.05345 0.05418 0.05563 0.05603 0.05653 0.05846 0.06115 0.06228 0.06409 0.06523 0.06611 0.06675 0.06961 0.07122 0.07221 0.07445 0.07525 0.07577 0.07786 0.08076 0.08097 0.08274 0.08323 0.08407 0.08631 0.08848 0.08889 0.09433 0.09528 0.09662 0.10387 0.10657 0.11071 0.11193 0.11355 0.11655 0.12299 0.12573 0.12776 0.13059 0.13286 0.13510 0.14393 0.14761 0.16480 0.17373 0.17984 0.18194 0.19033 0.29449 0.41580 0.42199 0.43745 0.44692 0.45008 0.45916 0.46630 0.47048 0.47634 0.47994 0.48809 0.49594 0.50413 0.50572 0.50734 0.50806 0.51417 0.51708 0.52024 0.52416 0.52929 0.53676 0.54648 0.55310 0.55490 0.55675 0.55756 0.55808 0.55842 0.57048 -9.36008934e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 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1.97476 1.83198 2.89336 1.83776 1.87502 1.84673 2.76683 1.81325 1.79962 2.04022 2.83970 1.84065 1.89879 1.83963 2.89574 2.84070 1.48397 2.18909 1.74639 2.21563 1.89018 1.86950 1.82975 2.06764 1.97409 1.85279 2.34564 1.77915 2.05844 1.57695 1.55960 2.15478 1.88378 1.50190 1.87021 2.24099 1.75260 1.86255 1.81780 1.69033 1.88493 2.02557 2.13773 2.72672 1.81351 2.15850 1.86954 1.85033 1.78256 1.85756 2.82015 2.84887 3.09217 2.98346 3.02078 2.93289 2.97806 3.09965 3.15500 3.02090 3.02346 2.91461 3.09476 3.12175 3.28449 2.91621 3.06841 2.95979 2.98935 3.14439 3.07749 3.32830 3.08715 3.05705 2.71137 -0.89967 0.91172 -2.35318 1.26934 -0.56452 -2.06084 -0.13506 1.44758 -2.90982 -0.37621 1.54957 1.66429 -1.65153 0.05373 -2.18428 2.20144 1.85275 -0.04473 -2.07844 2.08195 -0.04898 -2.17178 1.59084 -2.57151 -2.44024 -0.31940 -0.82178 1.29906 -0.88098 1.07021 -1.11502 0.86035 0.83583 2.96439 2.54122 0.64371 -1.56295 2.82272 0.59749 -1.30002 -1.35778 2.67269 0.55070 -1.16399 1.07548 -1.53987 0.44267 0.92046 -2.54344 -0.70562 -1.01135 1.80794 -2.63743 1.00544 -2.96124 -0.87492 0.35053 -1.61814 0.24048 -1.25211 2.52477 2.17526 0.68267 -1.82364 3.06448 -1.02244 0.71731 -1.12445 0.84179 1.41254 -0.59489 -0.96846 -2.90042 0.82928 0.96240 -0.96956 2.76014 -0.93862 3.04955 0.78873 2.27180 -1.63972 0.74099 0.16006 2.53172 -1.37075 2.04530 0.05574 -2.14534 -0.87973 -2.86930 1.21281 -2.44566 1.84796 -0.35312 2.00879 -0.34230 -1.39365 2.53845 0.16586 -2.18523 2.14951 0.28894 -1.76947 -1.11431 2.88983 0.76236 0.35791 2.30341 -1.50236 0.09501 2.05691 -1.85306 -1.69374 0.24824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001784 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.868328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 13 43 45 10 12 12 5 8 27 7 8 9 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 42 39 40 42 44 45 1.9408 1.7751 0.9752 0.9938 0.9936 1.6819 0.9628 0.9619 0.9967 1.8572 0.9763 1.679 0.9733 1.9275 0.9622 1.8613 1.9034 0.9863 0.9759 0.9737 1.6806 1.9087 0.9703 0.9769 1.7029 1.8648 0.974 0.9736 1.7128 1.9023 0.9616 0.9924 0.977 0.9742 1.6459 0.9956 0.9898 1.7228 1.9374 1.7378 0.9616 0.9988 1.8551 0.9756 0.9911 1.8291 0.9866 0.9621 0.9774 0.9732 1.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 7 13 13 43 5 5 8 7 7 8 1 6 2 2 2 11 11 15 2 2 3 1 15 15 16 14 18 18 19 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 32 9 9 39 42 42 44 35 1 1 1 1 1 1 1 4 4 4 6 6 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102.1285 106.4234 161.5823 163.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 4 10 17 4 14 29 26 20 29 1 10 4 10 17 4 14 29 26 20 29 2 8 15 25 27 30 31 34 37 39 45 2 8 15 25 27 30 31 34 37 39 12 6 14 23 26 29 35 32 35 38 41 12 6 14 23 26 29 35 32 35 38 18 2 1 1 2 2 1 1 2 4 2 18 2 1 1 2 2 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9345 173.0844 168.0384 170.6336 177.5924 180.7784 173.0717 173.2275 166.9974 177.3153 178.8693 188.2047 167.0979 175.8099 169.5863 171.2736 180.1663 176.325 190.6921 176.8784 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 13 43 45 7 43 45 7 7 13 13 43 43 7 13 45 5 5 27 27 5 5 8 8 11 11 15 15 21 21 8 9 7 8 6 6 2 2 11 11 21 21 2 11 15 2 3 15 30 15 15 15 16 16 16 14 14 14 18 25 18 18 18 19 19 19 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 30 31 39 19 33 34 31 37 42 31 36 37 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 12 12 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 41 7 7 7 13 13 13 41 41 41 41 41 41 43 43 43 6 6 6 6 26 26 26 26 12 12 12 12 12 12 7 7 9 9 38 38 14 14 14 14 14 14 21 21 21 13 13 16 16 29 29 29 29 29 29 23 23 23 19 19 23 23 23 23 23 23 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 36 36 36 36 36 36 42 42 42 42 6 6 6 12 12 12 42 44 42 44 42 44 29 29 29 7 9 7 9 28 34 28 34 3 13 3 13 3 13 1 1 38 38 39 40 16 30 16 30 16 30 20 20 20 1 1 23 23 31 39 43 31 39 43 22 24 25 32 32 16 22 24 16 22 24 33 34 36 10 10 23 23 31 36 42 31 36 42 16 24 25 19 33 36 19 33 36 36 37 42 36 37 42 36 37 42 9 40 9 40 9 40 1 1 1 35 35 35 32 32 32 41 41 41 35 155.3462 -51.5455 52.2443 -134.7814 72.7685 -32.3076 -118.0741 -7.7419 82.9424 -166.7254 -21.5546 88.7776 95.3855 -94.5939 3.1062 -125.1369 126.1408 106.1617 -2.5607 -119.0998 119.2625 -2.8131 -124.4509 91.1847 -147.3154 -139.771 -18.2711 -47.0439 74.4561 -50.4958 61.3088 -63.8756 49.3069 47.8728 169.8296 145.5928 36.872 -89.5534 161.7258 34.2349 -74.4859 -77.8118 153.1206 31.5374 -66.7448 61.5472 -88.1959 25.3906 52.7271 -145.7306 -40.4341 -57.9564 103.5859 -151.1175 57.582 -169.6898 -50.1565 20.1051 -92.6991 13.7777 -71.7418 144.656 124.6365 39.117 -104.4852 175.5516 -58.6018 41.078 -64.4145 48.2391 80.9302 -34.0916 -55.4836 -166.1792 47.5196 55.1495 -55.5461 158.1528 -53.7708 174.7317 45.1937 130.1637 -93.9407 42.4595 9.1654 145.0609 -78.5389 117.19 3.1919 -122.9177 -50.4028 -164.4009 69.4895 -140.1186 105.8833 -20.2263 115.1043 -19.6011 -79.8342 145.4604 9.5104 -125.195 123.132 16.5294 -101.4117 -63.8354 165.5901 43.6919 20.4966 131.9668 -86.0902 5.4427 117.8512 -106.1726 -97.0425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0505990262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.528,2.0573,-.9017;-1.4978,3.3463,.4229;.4669,3.9378,1.1723;3.8441,-.7854,.4565;4.7727,-.9215,.6537;3.5266,.2754,-1.9282;2.9897,1.0674,-1.7511;3.807,-.3699,-.4499;2.9019,-.3561,-2.3195;-2.4236,2.9825,.4699;-3.0059,3.7442,.4895;.0154,3.9528,.3249;.5764,3.3949,-.2601;-2.781,.9926,-1.4695;-2.7239,1.7816,-.9005;-3.35,.3755,-.9815;-2.0269,-2.6698,-.4111;-1.5145,-2.1019,-.9963;-1.3921,-2.9151,.2902;-2.6128,.7304,2.2083;-2.6206,1.585,1.7461;-3.2064,.1597,1.6938;-3.9003,-.9393,.3032;-4.7675,-1.3468,.278;-3.2436,-1.6528,.0962;2.1524,-2.9427,-.039;2.7961,-2.2654,.2447;1.9069,-2.6759,-.9399;-.3948,-.0658,-1.1629;-1.2801,.3434,-1.3741;-.3528,-.1414,-.1777;.0168,-2.9736,1.422;.0891,-3.6516,2.0959;.8627,-3.0031,.8811;-.2441,-.2254,1.5256;-.1867,-1.1769,1.7262;-1.1057,.1151,1.886;1.3877,-1.5691,-2.4243;.668,-1.0149,-2.0382;1.0738,-1.8918,-3.2705;2.117,1.2202,1.5662;1.3023,.7116,1.7382;.8371,1.4137,-1.138;2.8047,.5535,1.4134;1.8106,1.7774,.0076; 0.000000 3.545720 0.000000 2.993963 2.184354 0.000000 3.910241 6.753433 5.850358 0.000000 4.671226 7.588603 6.513191 0.958947 0.000000 2.867574 6.340592 5.691034 2.629276 3.106727 0.000000 1.959082 5.482548 4.811490 3.006027 3.594106 0.972998 0.000000 3.359917 6.535555 5.687186 0.997827 1.566778 1.637192 2.103953 0.000000 3.118035 6.370751 6.046445 2.962826 3.558022 0.970693 1.535277 2.077210 0.000000 4.284068 0.995846 3.124242 7.313161 8.189142 6.963102 6.156745 7.134833 6.876674 0.000000 5.033639 1.561075 3.544524 8.212257 9.072033 7.781451 6.937809 8.013980 7.720414 0.958947 0.000000 2.717658 1.633146 0.960296 6.093216 6.819020 5.561317 4.634912 5.801937 5.821646 2.628927 3.032902 0.000000 1.762513 2.184332 1.535711 5.354093 6.088924 4.606224 3.669430 4.964507 4.870229 3.115012 3.676499 0.983982 0.000000 4.474838 3.281469 5.118811 7.124884 8.076544 6.364837 5.778132 6.804314 5.902304 2.801607 3.385211 4.450010 4.301890 0.000000 4.260827 2.388078 4.373358 7.181210 8.119149 6.510999 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0.3401537 0.2467405 0.1912236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 8.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 3.97933372e-01 -1.05950287e+00 -1.81583554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002028127 0.001249468 -0.001811759 0.000116151 0.001296573 -0.000133320 0.002072879 0.000840857 0.002934023 -0.002875720 0.000216465 0.002248944 0.003336168 -0.000560246 0.001097387 0.001872813 -0.000293929 0.000773273 -0.002031694 0.003028573 -0.000407551 0.001457983 0.000259954 -0.001176671 -0.002124338 -0.001877397 -0.001842014 -0.000714859 -0.003783610 0.000164753 -0.002118833 0.002868667 0.000211616 -0.001574435 0.001044567 -0.000669861 0.001678027 -0.000863168 -0.001540014 0.000178129 0.000302480 -0.002206357 -0.000557516 0.002109991 0.001430150 -0.002366216 -0.001525653 0.001702673 -0.002405561 -0.000828692 0.000249679 0.002746875 0.002480070 -0.002748404 0.001881059 -0.000903790 0.001412904 0.000895721 -0.000035821 0.002195608 -0.000735333 0.002859821 -0.001502387 -0.002394878 -0.001516871 -0.001755202 0.001373603 0.003982271 0.000323593 -0.003245699 -0.001316508 0.000231143 -0.000042771 -0.002009185 -0.000165482 -0.000313680 -0.001120501 0.000543709 0.002152419 0.001544049 0.000428248 -0.000221181 0.000823965 -0.003511508 0.001045530 -0.000219042 -0.000898570 0.001075728 -0.000905131 -0.000138340 -0.000456695 0.000269713 0.000613210 -0.002026940 0.001965744 -0.000336738 0.000230389 -0.002335815 0.002265259 0.000447829 -0.001116475 0.000713918 0.002166020 0.001411015 -0.000331590 -0.000449067 -0.002051638 0.000976652 0.000338213 -0.000779110 0.000796752 0.004913358 -0.000940097 0.002390815 -0.002923407 0.001500200 -0.000039241 -0.001146733 -0.001221426 -0.003033168 0.000565369 0.002563960 -0.000449116 -0.002168221 -0.001757418 0.001040315 -0.001811835 -0.002182374 -0.001063438 0.002259131 -0.002657739 0.000501868 -0.000125909 0.000183233 0.000514239 0.004913358 0.001702690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.17184021106 -1147.17184444955 -0.000004238487 -1147.17184444845 0.000000001102 -1147.17184450322 -0.000000054775 -1147.17184450479 -0.000000001571 -1147.17184450482 -0.000000000029 -1147.17184450487 -0.000000000046 -1147.17184450 7 1.143473460359e+03 -5.632275750100e+03 1.882099062495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT43248.300S Thu Jul 18 09:23:26 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.801199 0.450975 0.267243 -0.765186 0.296663 -0.664495 0.369825 0.422017 0.342961 -0.781017 0.298191 -0.657953 0.405565 -0.639530 0.339174 0.332304 -0.608378 0.275895 0.384555 -0.626504 0.342212 0.334187 -0.757690 0.309800 0.402982 -0.637184 0.359563 0.332979 -0.987996 0.533545 0.437543 -0.815964 0.306141 0.446211 -0.853584 0.389448 0.459306 -0.732108 0.383408 0.297903 -0.651051 0.347705 0.383871 0.341372 0.386296 -0.00000 -19.15218 -19.14474 -19.14428 -19.14399 -19.14061 -19.13365 -19.13265 -19.13107 -19.12725 -19.12388 -19.12191 -19.12146 -19.12129 -19.11734 -19.11263 -1.04582 -1.03970 -1.03691 -1.03481 -1.03200 -1.02755 -1.02262 -1.01870 -1.01568 -1.01209 -1.00833 -1.00607 -1.00309 -1.00097 -0.99222 -0.57054 -0.56464 -0.56161 -0.55730 -0.55620 -0.54649 -0.54272 -0.54138 -0.53952 -0.53615 -0.53564 -0.53320 -0.53040 -0.52894 -0.52631 -0.45643 -0.45507 -0.44890 -0.43322 -0.43206 -0.42478 -0.41511 -0.40732 -0.40223 -0.40023 -0.39451 -0.39032 -0.38346 -0.37782 -0.36414 -0.34920 -0.34466 -0.34214 -0.34117 -0.33925 -0.33731 -0.33306 -0.33093 -0.32643 -0.32511 -0.32321 -0.32042 -0.31437 -0.31322 -0.30980 -0.01539 0.00733 0.01474 0.02132 0.02913 0.04271 0.06122 0.06498 0.07037 0.07867 0.08651 0.08987 0.09593 0.10410 0.10494 0.11053 0.12016 0.12634 0.12907 0.13181 0.13720 0.14358 0.14594 0.15025 0.15783 0.15879 0.16153 0.16674 0.17578 0.17674 0.18084 0.18323 0.18697 0.19052 0.19667 0.19946 0.20329 0.21097 0.21522 0.21819 0.22236 0.22391 0.22481 0.22889 0.23056 0.23600 0.23934 0.24215 0.24450 0.24701 0.25174 0.25583 0.25784 0.25996 0.26325 0.26720 0.26754 0.27266 0.27563 0.27738 0.27913 0.28084 0.28699 0.28821 0.29203 0.29449 0.30052 0.30339 0.31358 0.31703 0.32054 0.33440 0.34273 0.35344 0.36104 0.38282 0.40076 0.41795 0.42018 0.42524 0.43822 0.44408 0.45578 0.46072 0.46978 0.48008 0.48952 0.49971 0.50674 0.51394 0.51975 0.52098 0.53019 0.53533 0.53949 0.54568 0.54997 0.55925 0.56566 0.56855 0.58497 0.58809 0.59627 0.59931 0.60583 0.61201 0.61728 0.62356 0.62943 0.64068 0.64434 0.64621 0.65343 0.66011 0.66980 0.68873 0.69306 0.70800 0.71446 0.75297 0.92627 0.92844 0.93199 0.94477 0.95484 0.95932 0.96458 0.96927 0.97731 0.98214 0.98579 0.99132 0.99985 1.00201 1.00745 1.01736 1.02930 1.03266 1.03720 1.04429 1.04655 1.05036 1.05505 1.06001 1.06389 1.06867 1.07080 1.07241 1.08079 1.08882 1.08981 1.10010 1.10223 1.10627 1.10841 1.12055 1.12911 1.13199 1.13968 1.14659 1.16224 1.16262 1.17550 1.20200 1.21757 1.24904 1.25600 1.26325 1.26650 1.27613 1.28112 1.28759 1.28957 1.30065 1.30751 1.31506 1.32201 1.32528 1.33229 1.33500 1.34399 1.34811 1.35287 1.36744 1.37477 1.38475 1.38713 1.40776 1.40990 1.41767 1.42748 1.43966 1.44466 1.45077 1.46080 1.46945 1.47796 1.49166 1.49936 1.50603 1.51049 1.52105 1.52680 1.53456 1.54660 1.55078 1.56267 1.56414 1.57125 1.57180 1.59246 1.59732 1.60710 1.61972 1.62369 1.64166 1.65810 1.66139 1.67762 1.69515 1.69617 1.70480 1.71384 1.71783 1.72562 1.73153 1.74214 1.75523 1.75894 1.77261 1.77386 1.78738 1.80069 1.80456 1.81237 1.82648 1.83316 1.84530 1.85815 1.90633 2.01440 2.01822 2.02601 2.03260 2.03819 2.04712 2.14665 2.15562 2.18551 2.21281 2.21946 2.23372 2.23918 2.27016 2.28215 2.29468 2.30456 2.31633 2.31998 2.33225 2.33670 2.34662 2.36078 2.36678 2.39346 2.40754 2.41285 2.42707 2.44159 2.48397 2.49208 2.50350 2.51216 2.51583 2.52332 2.53981 2.60990 2.62376 2.63807 2.65493 2.66730 2.67666 2.68728 2.70045 2.70304 2.71508 2.72204 2.72653 2.75344 2.76676 2.78925 2.80882 2.82558 2.83401 2.84147 2.85401 2.87026 2.87812 2.90344 2.93674 3.05445 3.05947 3.06847 3.07527 3.07705 3.08066 3.09296 3.09775 3.10509 3.10872 3.11803 3.12178 3.12285 3.12543 3.13101 3.13609 3.14138 3.14444 3.15098 3.15815 3.16410 3.17021 3.17311 3.18099 3.18669 3.18975 3.19216 3.19799 3.22278 3.22590 3.29609 3.29877 3.30131 3.30719 3.31089 3.31193 3.31917 3.32595 3.34194 3.34929 3.35303 3.36023 3.37159 3.37776 3.39732 3.65898 3.67704 3.68926 3.69328 3.70358 3.72360 3.72685 3.73134 3.73770 3.73889 3.74671 3.75257 3.78983 3.79945 3.84977 3.89066 3.89674 3.90120 3.90270 3.90760 3.91368 3.92023 3.92607 3.92861 3.93491 3.94281 3.95584 3.95938 3.96854 3.99166 4.98682 4.99201 4.99699 5.00294 5.00453 5.00994 5.01463 5.02474 5.03007 5.03542 5.05894 5.06720 5.13584 5.18233 5.21042 5.37093 5.37867 5.39578 5.40374 5.40610 5.42185 5.42634 5.43357 5.45198 5.46364 5.48138 5.48992 5.51278 5.52489 5.55802 5.64093 5.64592 5.65562 5.65770 5.66250 5.66536 5.67000 5.67905 5.68355 5.69302 5.70942 5.73994 5.75704 5.76042 5.77006 49.87954 49.88497 49.89526 49.89685 49.90350 49.91192 49.91991 49.93278 49.93405 49.94187 49.94431 49.95032 49.96032 49.97184 49.98862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796692 0.437699 0.267699 -0.764880 0.303868 -0.659382 0.361267 0.415439 0.337785 -0.761300 0.298750 -0.667226 0.411208 -0.647459 0.343213 0.325281 -0.620327 0.290567 0.372337 -0.637154 0.345044 0.330308 -0.741094 0.312720 0.392401 -0.648402 0.362823 0.338081 -0.954223 0.523852 0.427235 -0.787802 0.308155 0.423400 -0.828877 0.382797 0.450787 -0.710784 0.358445 0.303701 -0.655628 0.338803 0.370830 0.351001 0.395731 -0.00000 3.80876221e-01 -1.00388023e+00 -2.50930566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9681 -2.5516 -0.6378 2.8026 -86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489 9.5122 -2.5436 -6.9686 3.3416 4.4935 -2.4489 51.8102 -33.7779 20.4479 51.9768 2.7219 -23.1925 -46.2151 -33.9803 -47.8881 2.0284 -3016.4429 -2415.6852 -1066.6808 -48.4021 266.8808 0.7759 31.6189 -41.4379 -7.2827 -866.1241 -854.3183 -516.7603 -107.0944 6.3389 81.3520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.1718445 2.645E-9 1.414E-5 5.5527865,0.5109223,-6.0637088,-4.5518123,2.0519231,1.4156198 C01 [X(H30O15)] -0.6355114 -0.8319159 0.346193 0.000025890 -0.000021462 -0.000036391 0.000014771 0.000018888 -0.000009264 0.000010547 0.000004507 -0.000007604 0.000002253 0.000006507 -0.000005273 -0.000004512 -0.000008609 0.000004686 0.000022811 -0.000005310 0.000000685 -0.000025394 -0.000008247 0.000001688 -0.000002626 -0.000003751 0.000007207 0.000004754 0.000016492 -0.000014167 0.000018524 -0.000030797 0.000009732 -0.000005225 0.000003133 -0.000001742 -0.000041542 -0.000015927 -0.000001841 0.000035235 0.000019360 0.000019088 0.000025910 -0.000001045 -0.000016337 -0.000013089 0.000014081 0.000001800 -0.000014871 -0.000005606 0.000021224 -0.000011409 -0.000008090 -0.000010574 0.000015466 0.000002883 0.000001010 -0.000012000 0.000014954 0.000007869 0.000028107 -0.000002323 0.000018694 -0.000031027 0.000003351 -0.000019554 -0.000011605 0.000001544 -0.000006254 0.000022731 0.000001957 -0.000003075 -0.000004368 0.000007874 0.000000612 -0.000008175 -0.000007809 0.000004204 -0.000006164 -0.000012327 0.000015401 0.000006102 0.000005235 0.000002709 0.000001839 -0.000002011 -0.000007532 0.000034877 -0.000002938 -0.000024133 -0.000022076 0.000007365 0.000000379 -0.000005153 -0.000018157 0.000010228 0.000013426 0.000011066 -0.000005758 -0.000004025 -0.000002401 0.000000773 0.000011321 -0.000006637 0.000005359 0.000017149 0.000033182 -0.000014721 -0.000015815 -0.000021102 0.000015608 -0.000011221 -0.000006038 0.000003556 0.000001220 0.000000938 -0.000011240 -0.000018923 0.000005089 0.000020102 -0.000000942 -0.000001669 -0.000001875 0.000002437 -0.000001522 -0.000005013 -0.000000105 -0.000006500 -0.000002570 -0.000035639 0.000011695 0.000020369 0.000004242 0.000001468 0.000003633 -0.000013707 0.000008709 0.000008300 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.49,2.0021,-.9143;-1.5934,3.4473,.4261;.4916,4.1164,1.0699;4.0255,-.7751,.4709;4.9588,-.8922,.6719;3.5308,.2854,-1.9199;2.9726,1.0678,-1.7483;3.9703,-.3596,-.4334;2.9191,-.3599,-2.3158;-2.5193,3.0933,.4938;-3.098,3.8607,.5384;-.0064,3.9782,.2577;.5508,3.3694,-.2824;-2.8272,1.0333,-1.4021;-2.8034,1.8386,-.8513;-3.4284,.4231,-.939;-1.9915,-2.5702,-.4461;-1.4484,-1.9273,-.9289;-1.3935,-2.9077,.2488;-2.6414,.7547,2.1322;-2.6628,1.6266,1.6985;-3.2516,.195,1.6201;-3.9879,-.9356,.2791;-4.8534,-1.3546,.2876;-3.3236,-1.642,.0678;2.187,-2.8483,-.0268;2.8804,-2.2216,.2576;1.9578,-2.5726,-.9325;-.4392,-.1309,-1.1408;-1.3055,.3245,-1.3235;-.361,-.189,-.1557;.0167,-3.0739,1.4575;.0884,-3.792,2.093;.8702,-3.0528,.9392;-.2358,-.3118,1.5731;-.2209,-1.2637,1.7865;-1.091,.0632,1.9053;1.424,-1.569,-2.4481;.6652,-1.0475,-2.0937;1.1323,-1.9683,-3.2734;2.1581,1.0882,1.5229;1.3558,.574,1.7401;.8064,1.3529,-1.1639;2.8689,.4358,1.396;1.7855,1.6972,-.0158; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF13 gas EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.49,2.0021,-.9143;-1.5934,3.4473,.4261;.4916,4.1164,1.0699;4.0255,-.7751,.4709;4.9588,-.8922,.6719;3.5308,.2854,-1.9199;2.9726,1.0678,-1.7483;3.9703,-.3596,-.4334;2.9191,-.3599,-2.3158;-2.5193,3.0933,.4938;-3.098,3.8607,.5384;-.0064,3.9782,.2577;.5508,3.3694,-.2824;-2.8272,1.0333,-1.4021;-2.8034,1.8386,-.8513;-3.4284,.4231,-.939;-1.9915,-2.5702,-.4461;-1.4484,-1.9273,-.9289;-1.3935,-2.9077,.2488;-2.6414,.7547,2.1322;-2.6628,1.6266,1.6985;-3.2516,.195,1.6201;-3.9879,-.9356,.2791;-4.8534,-1.3546,.2876;-3.3236,-1.642,.0678;2.187,-2.8483,-.0268;2.8804,-2.2216,.2576;1.9578,-2.5726,-.9325;-.4392,-.1309,-1.1408;-1.3055,.3245,-1.3235;-.361,-.189,-.1557;.0167,-3.0739,1.4575;.0884,-3.792,2.093;.8702,-3.0528,.9392;-.2358,-.3118,1.5731;-.2209,-1.2637,1.7865;-1.091,.0632,1.9053;1.424,-1.569,-2.4481;.6652,-1.0475,-2.0937;1.1323,-1.9683,-3.2734;2.1581,1.0882,1.5229;1.3558,.574,1.7401;.8064,1.3529,-1.1639;2.8689,.4358,1.396;1.7855,1.6972,-.0158; Optimization 15-agua/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 13 43 45 10 12 12 5 8 27 7 8 9 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 42 39 40 42 44 45 1.9408 1.7751 0.9752 0.9938 0.9936 1.6819 0.9628 0.9619 0.9967 1.8572 0.9763 1.679 0.9733 1.9275 0.9622 1.8613 1.9034 0.9863 0.9759 0.9737 1.6806 1.9087 0.9703 0.9769 1.7029 1.8648 0.974 0.9736 1.7128 1.9023 0.9616 0.9924 0.977 0.9742 1.6459 0.9956 0.9898 1.7228 1.9374 1.7378 0.9616 0.9988 1.8551 0.9756 0.9911 1.8291 0.9866 0.9621 0.9774 0.9732 1.6963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 7 13 13 43 5 5 8 7 7 8 1 6 2 2 2 11 11 15 2 2 3 1 15 15 16 14 18 18 19 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 32 9 9 39 42 42 44 35 1 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 38 38 38 41 41 41 42 43 13 43 45 43 45 45 8 27 27 8 9 9 6 38 11 15 21 15 21 21 3 13 13 12 16 30 30 23 19 25 25 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 42 37 42 42 35 39 40 40 44 45 45 41 29 158.1241 96.0337 90.7835 103.4691 94.1153 103.6259 107.1039 121.8315 100.7414 107.5727 104.0917 105.661 153.9088 158.6466 106.2288 109.4562 112.8252 118.643 122.6799 85.7817 116.6777 113.1447 104.9651 165.7707 105.2974 107.4262 105.8098 158.5284 103.8922 103.1142 116.9021 162.7057 105.4647 108.7977 105.3964 165.9095 162.7617 85.0269 125.4259 100.0556 126.9466 108.3004 107.1151 104.8391 118.47 113.1107 106.1583 134.3933 101.9422 117.9431 90.3463 89.3539 123.4599 107.9355 86.0503 107.1596 128.3939 100.4164 106.716 104.1515 96.8507 108.0038 116.0551 122.4784 156.239 103.9061 123.6711 107.1173 106.012 102.1285 106.4234 161.5823 163.2194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 4 10 17 4 14 29 26 20 29 1 10 4 10 17 4 14 29 26 20 29 1 2 8 15 25 27 30 31 34 37 39 45 2 8 15 25 27 30 31 34 37 39 45 12 6 14 23 26 29 35 32 35 38 41 12 6 14 23 26 29 35 32 35 38 41 18 2 1 1 2 2 1 1 2 4 2 18 2 1 1 2 2 1 1 2 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9345 173.0844 168.0384 170.6336 177.5924 180.7784 173.0717 173.2275 166.9974 177.3153 178.8693 188.2047 167.0979 175.8099 169.5863 171.2736 180.1663 176.325 190.6921 176.8784 175.1662 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 13 43 45 7 43 45 7 7 13 13 43 43 7 13 45 5 5 27 27 5 5 8 8 11 11 15 15 21 21 8 9 7 8 6 6 2 2 11 11 21 21 2 11 15 2 3 15 30 15 15 15 16 16 16 14 14 14 18 25 18 18 18 19 19 19 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 30 31 39 19 33 34 31 37 42 31 36 37 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 12 12 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 41 41 7 7 7 13 13 13 41 41 41 41 41 41 43 43 43 6 6 6 6 26 26 26 26 12 12 12 12 12 12 7 7 9 9 38 38 14 14 14 14 14 14 21 21 21 13 13 16 16 29 29 29 29 29 29 23 23 23 19 19 23 23 23 23 23 23 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 36 36 36 36 36 36 42 42 42 42 42 6 6 6 12 12 12 42 44 42 44 42 44 29 29 29 7 9 7 9 28 34 28 34 3 13 3 13 3 13 1 1 38 38 39 40 16 30 16 30 16 30 20 20 20 1 1 23 23 31 39 43 31 39 43 22 24 25 32 32 16 22 24 16 22 24 33 34 36 10 10 23 23 31 36 42 31 36 42 16 24 25 19 33 36 19 33 36 36 37 42 36 37 42 36 37 42 9 40 9 40 9 40 1 1 1 35 35 35 32 32 32 41 41 41 35 35 155.3462 -51.5455 52.2443 -134.7814 72.7685 -32.3076 -118.0741 -7.7419 82.9424 -166.7254 -21.5546 88.7776 95.3855 -94.5939 3.1062 -125.1369 126.1408 106.1617 -2.5607 -119.0998 119.2625 -2.8131 -124.4509 91.1847 -147.3154 -139.771 -18.2711 -47.0439 74.4561 -50.4958 61.3088 -63.8756 49.3069 47.8728 169.8296 145.5928 36.872 -89.5534 161.7258 34.2349 -74.4859 -77.8118 153.1206 31.5374 -66.7448 61.5472 -88.1959 25.3906 52.7271 -145.7306 -40.4341 -57.9564 103.5859 -151.1175 57.582 -169.6898 -50.1565 20.1051 -92.6991 13.7777 -71.7418 144.656 124.6365 39.117 -104.4852 175.5516 -58.6018 41.078 -64.4145 48.2391 80.9302 -34.0916 -55.4836 -166.1792 47.5196 55.1495 -55.5461 158.1528 -53.7708 174.7317 45.1937 130.1637 -93.9407 42.4595 9.1654 145.0609 -78.5389 117.19 3.1919 -122.9177 -50.4028 -164.4009 69.4895 -140.1186 105.8833 -20.2263 115.1043 -19.6011 -79.8342 145.4604 9.5104 -125.195 123.132 16.5294 -101.4117 -63.8354 165.5901 43.6919 20.4966 131.9668 -86.0902 5.4427 117.8512 -106.1726 -97.0425 14.2132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00025 0.00035 0.00041 0.00047 0.00063 0.00066 0.00072 0.00081 0.00090 0.00140 0.00160 0.00196 0.00222 0.00230 0.00278 0.00300 0.00320 0.00346 0.00384 0.00409 0.00447 0.00500 0.00533 0.00552 0.00592 0.00629 0.00633 0.00708 0.00716 0.00775 0.00784 0.00813 0.00846 0.00874 0.00905 0.00937 0.00988 0.01013 0.01082 0.01098 0.01112 0.01128 0.01201 0.01210 0.01235 0.01274 0.01313 0.01359 0.01387 0.01430 0.01453 0.01488 0.01507 0.01582 0.01640 0.01685 0.01746 0.01768 0.01834 0.01898 0.01941 0.02012 0.02023 0.02096 0.02131 0.02174 0.02267 0.02322 0.02363 0.02448 0.02477 0.02566 0.02584 0.02665 0.02722 0.02828 0.02952 0.03031 0.03483 0.03541 0.03869 0.04535 0.04755 0.05091 0.05455 0.05585 0.05638 0.05909 0.06055 0.06129 0.06462 0.06937 0.07488 0.07672 0.08263 0.11468 0.13983 0.17516 0.34294 0.36652 0.36804 0.38809 0.40235 0.40869 0.42021 0.42073 0.42833 0.42898 0.43560 0.44459 0.45592 0.46226 0.46533 0.46846 0.47614 0.47788 0.47852 0.48099 0.48440 0.49056 0.49515 0.49746 0.53721 0.53965 0.54053 0.54065 0.54159 0.54182 Angle between quadratic step and forces= 81.31 degrees. 1 2 3 0.00321140 0.00002026 0.00000000 0.00001599 0.00000360 0.00000360 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.66749 3.35448 1.84292 1.87804 1.87766 3.17827 1.81936 1.81776 1.88344 3.50951 1.84488 3.17281 1.83924 3.64237 1.81821 3.51732 3.59699 1.86384 1.84416 1.84006 3.17587 3.60686 1.83352 1.84603 3.21808 3.52390 1.84063 1.83985 3.23674 3.59486 1.81721 1.87537 1.84617 1.84093 3.11023 1.88133 1.87052 3.25556 3.66120 3.28388 1.81712 1.88747 3.50572 1.84362 1.87286 3.45650 1.86441 1.81806 1.84705 1.83904 3.20550 2.75979 1.67610 1.58447 1.80588 1.64262 1.80861 1.86932 2.12636 1.75827 1.87750 1.81674 1.84413 2.68622 2.76891 1.85404 1.91037 1.96917 2.07071 2.14117 1.49717 2.03641 1.97475 1.83199 2.89324 1.83779 1.87494 1.84673 2.76684 1.81326 1.79968 2.04033 2.83975 1.84071 1.89888 1.83951 2.89567 2.84073 1.48400 2.18909 1.74630 2.21564 1.89020 1.86951 1.82979 2.06769 1.97415 1.85281 2.34560 1.77923 2.05849 1.57684 1.55952 2.15478 1.88383 1.50186 1.87029 2.24090 1.75260 1.86255 1.81779 1.69036 1.88502 2.02554 2.13765 2.72688 1.81350 2.15847 1.86955 1.85026 1.78248 1.85744 2.82014 2.84872 3.09211 2.98337 3.02089 2.93282 2.97812 3.09957 3.15518 3.02067 3.02339 2.91465 3.09474 3.12186 3.28479 2.91641 3.06846 2.95984 2.98929 3.14450 3.07745 3.32820 3.08711 3.05723 2.71130 -0.89964 0.91184 -2.35238 1.27005 -0.56387 -2.06078 -0.13512 1.44762 -2.90991 -0.37620 1.54946 1.66479 -1.65097 0.05421 -2.18405 2.20157 1.85287 -0.04469 -2.07868 2.08152 -0.04910 -2.17208 1.59147 -2.57114 -2.43946 -0.31889 -0.82107 1.29950 -0.88132 1.07004 -1.11484 0.86057 0.83554 2.96409 2.54107 0.64354 -1.56300 2.82265 0.59751 -1.30002 -1.35807 2.67246 0.55043 -1.16492 1.07420 -1.53931 0.44315 0.92026 -2.54348 -0.70571 -1.01153 1.80791 -2.63750 1.00500 -2.96165 -0.87540 0.35090 -1.61790 0.24047 -1.25213 2.52472 2.17532 0.68272 -1.82361 3.06395 -1.02279 0.71695 -1.12425 0.84193 1.41250 -0.59501 -0.96837 -2.90037 0.82937 0.96254 -0.96946 2.76029 -0.93848 3.04964 0.78878 2.27179 -1.63957 0.74106 0.15997 2.53179 -1.37076 2.04535 0.05571 -2.14532 -0.87970 -2.86934 1.21282 -2.44553 1.84801 -0.35302 2.00895 -0.34210 -1.39337 2.53876 0.16599 -2.18506 2.14906 0.28849 -1.76997 -1.11414 2.89009 0.76257 0.35773 2.30326 -1.50256 0.09499 2.05689 -1.85306 -1.69371 0.24807 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 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 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00205 -0.00185 0.00010 0.00011 0.00004 -0.00021 -0.00007 -0.00001 0.00001 -0.00072 0.00010 0.00003 -0.00005 0.00155 0.00002 -0.00040 -0.00019 0.00016 0.00003 0.00007 -0.00068 -0.00104 -0.00001 0.00001 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5.625693 0.977417 0.000000 0.975230 3.559961 3.567298 4.190912 5.064972 3.022195 2.261745 3.671068 2.953694 4.103323 4.942757 3.094126 2.215523 3.655396 3.655617 4.341417 4.871796 3.987363 4.998760 4.807257 4.505913 5.055551 5.504944 6.439742 5.248124 4.566160 4.370321 4.097391 1.937423 2.354352 2.180954 5.205005 6.131304 4.882305 3.368809 4.075119 3.831861 3.250881 2.578035 3.947964 3.019350 3.056457 0.000000 3.113218 5.470122 4.393680 1.913009 2.579850 3.384615 3.208843 2.278599 3.796412 6.075316 6.933231 4.702350 4.098344 6.374337 6.260385 6.716228 6.004404 5.443145 5.537405 5.568458 5.666482 6.129357 7.081220 8.004241 6.665398 3.643385 2.890927 3.911769 4.207106 4.983318 3.637369 4.522914 5.107938 4.046395 3.198360 3.547876 4.009843 4.569886 4.385690 5.531562 0.973178 1.557940 3.412943 0.000000 0.993814 3.830836 2.950493 3.371399 4.153046 2.943573 2.192474 3.029478 3.287316 4.554188 5.369992 2.913590 2.095685 4.862089 4.666436 5.446088 5.715030 4.942521 5.601831 5.009998 4.767708 5.505019 6.352210 7.313023 6.104045 4.563185 4.078013 4.370402 3.091377 3.626093 2.860869 5.297386 6.120282 4.930655 3.262878 4.005040 3.825509 4.088354 3.620192 4.947118 1.696278 2.128239 1.547705 2.181260 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8833,2.4111,.6872;2.6619,2.7501,-.155;1.0178,4.0163,-1.1054;-3.9385,.5221,-1.09;-4.8201,.6977,-1.4323;-3.4895,1.4712,1.3561;-2.6922,2.0291,1.2776;-3.8876,.9364,-.1849;-3.1808,.6829,1.8362;3.426,2.1191,-.0828;4.219,2.6617,-.0327;1.3204,3.762,-.2276;.525,3.3837,.2164;2.7783,.1488,1.8228;3.0938,.8965,1.2807;3.2149,-.639,1.4527;.9881,-3.0426,.7238;.6133,-2.2414,1.1225;.423,-3.2026,-.0568;3.0363,-.2047,-1.7003;3.2703,.6331,-1.2621;3.3538,-.9066,-1.1049;3.4851,-2.1547,.3247;4.1632,-2.8257,.4457;2.6069,-2.6054,.4266;-2.9513,-2.0031,-.332;-3.3588,-1.2018,-.7146;-2.7822,-1.7762,.6002;.2098,-.2108,1.1906;1.1391,-.0453,1.5071;.2632,-.2825,.2048;-.7723,-2.9651,-1.4683;-.9747,-3.6497,-2.1124;-1.6411,-2.6536,-1.0865;.3616,-.4318,-1.5237;.0756,-1.3383,-1.7438;1.3307,-.3606,-1.7183;-2.1858,-.9302,2.1869;-1.2568,-.6905,1.9566;-2.1615,-1.3662,3.0442;-1.441,1.6539,-1.8302;-.8217,.9038,-1.9258;-.4869,1.5902,1.0337;-2.3333,1.2654,-1.8183;-1.1248,2.1778,-.2482; 0.3401537 0.2467405 0.1912236 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= 510 RedAO= T EigKep= 8.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17184450484 -1147.17184450 1 1.143473462920e+03 -5.632275750061e+03 1.882099059894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13761 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.51% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.82D+01 1.25D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 3.12D+00 1.98D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.44D-02 1.62D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.14D-05 1.04D-03. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.12D-07 2.86D-05. 84 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.78D-11 6.07D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 6.33D-14 2.27D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.14D-16 2.31D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.87D-15 4.43D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 9.97D-16 2.40D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-15 5.16D-09. 1 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.65D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 777 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.859 -0.303 134.770 1.195 -0.285 123.249 163.488 -0.704 157.824 2.147 -0.299 153.784 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16391.200S Thu Jul 18 09:41:23 2024 -19.15218 -19.14474 -19.14428 -19.14399 -19.14061 -19.13365 -19.13265 -19.13107 -19.12725 -19.12388 -19.12191 -19.12146 -19.12129 -19.11734 -19.11263 -1.04582 -1.03970 -1.03691 -1.03481 -1.03200 -1.02755 -1.02262 -1.01870 -1.01568 -1.01209 -1.00833 -1.00607 -1.00309 -1.00097 -0.99222 -0.57054 -0.56464 -0.56161 -0.55730 -0.55620 -0.54649 -0.54272 -0.54138 -0.53952 -0.53615 -0.53564 -0.53320 -0.53040 -0.52894 -0.52631 -0.45643 -0.45507 -0.44890 -0.43322 -0.43206 -0.42478 -0.41511 -0.40732 -0.40223 -0.40023 -0.39451 -0.39032 -0.38346 -0.37782 -0.36414 -0.34920 -0.34466 -0.34214 -0.34117 -0.33925 -0.33731 -0.33306 -0.33093 -0.32643 -0.32511 -0.32321 -0.32042 -0.31437 -0.31322 -0.30980 -0.01539 0.00733 0.01474 0.02132 0.02913 0.04271 0.06122 0.06498 0.07037 0.07867 0.08651 0.08987 0.09593 0.10410 0.10494 0.11053 0.12016 0.12634 0.12907 0.13181 0.13720 0.14358 0.14594 0.15025 0.15783 0.15879 0.16153 0.16674 0.17578 0.17674 0.18084 0.18323 0.18697 0.19052 0.19667 0.19946 0.20329 0.21097 0.21522 0.21819 0.22236 0.22391 0.22481 0.22889 0.23056 0.23600 0.23934 0.24215 0.24450 0.24701 0.25174 0.25583 0.25784 0.25996 0.26325 0.26720 0.26754 0.27266 0.27563 0.27738 0.27913 0.28084 0.28699 0.28821 0.29203 0.29449 0.30052 0.30339 0.31358 0.31703 0.32054 0.33440 0.34273 0.35344 0.36104 0.38282 0.40076 0.41795 0.42018 0.42524 0.43822 0.44408 0.45578 0.46072 0.46978 0.48008 0.48952 0.49971 0.50674 0.51394 0.51975 0.52098 0.53019 0.53533 0.53949 0.54568 0.54997 0.55925 0.56566 0.56855 0.58497 0.58809 0.59627 0.59931 0.60583 0.61201 0.61728 0.62356 0.62943 0.64068 0.64434 0.64621 0.65343 0.66011 0.66980 0.68873 0.69306 0.70800 0.71446 0.75297 0.92627 0.92844 0.93199 0.94477 0.95484 0.95932 0.96458 0.96927 0.97731 0.98214 0.98579 0.99132 0.99985 1.00201 1.00745 1.01736 1.02930 1.03266 1.03720 1.04429 1.04655 1.05036 1.05505 1.06001 1.06389 1.06867 1.07080 1.07241 1.08079 1.08882 1.08981 1.10010 1.10223 1.10627 1.10841 1.12055 1.12911 1.13199 1.13968 1.14659 1.16224 1.16262 1.17550 1.20200 1.21757 1.24904 1.25600 1.26325 1.26650 1.27613 1.28112 1.28759 1.28957 1.30065 1.30751 1.31506 1.32201 1.32528 1.33229 1.33500 1.34399 1.34811 1.35287 1.36744 1.37477 1.38475 1.38713 1.40776 1.40990 1.41767 1.42748 1.43966 1.44466 1.45077 1.46080 1.46945 1.47796 1.49166 1.49936 1.50603 1.51049 1.52105 1.52680 1.53456 1.54660 1.55078 1.56267 1.56414 1.57125 1.57180 1.59246 1.59732 1.60710 1.61972 1.62369 1.64166 1.65810 1.66139 1.67762 1.69515 1.69617 1.70480 1.71384 1.71783 1.72562 1.73153 1.74214 1.75523 1.75894 1.77261 1.77386 1.78738 1.80069 1.80456 1.81237 1.82648 1.83316 1.84530 1.85815 1.90633 2.01440 2.01822 2.02601 2.03260 2.03819 2.04712 2.14665 2.15562 2.18551 2.21281 2.21946 2.23372 2.23918 2.27016 2.28215 2.29468 2.30456 2.31633 2.31998 2.33225 2.33670 2.34662 2.36078 2.36678 2.39346 2.40754 2.41285 2.42707 2.44159 2.48397 2.49208 2.50350 2.51216 2.51583 2.52332 2.53981 2.60990 2.62376 2.63807 2.65493 2.66730 2.67666 2.68728 2.70045 2.70304 2.71508 2.72204 2.72653 2.75344 2.76676 2.78925 2.80882 2.82558 2.83401 2.84147 2.85401 2.87026 2.87812 2.90344 2.93674 3.05445 3.05947 3.06847 3.07527 3.07704 3.08066 3.09296 3.09775 3.10509 3.10872 3.11803 3.12178 3.12285 3.12543 3.13101 3.13609 3.14138 3.14444 3.15098 3.15815 3.16410 3.17021 3.17311 3.18099 3.18669 3.18975 3.19216 3.19799 3.22278 3.22590 3.29609 3.29877 3.30131 3.30719 3.31089 3.31193 3.31917 3.32595 3.34194 3.34929 3.35303 3.36023 3.37159 3.37776 3.39732 3.65898 3.67704 3.68926 3.69328 3.70358 3.72360 3.72685 3.73134 3.73770 3.73889 3.74671 3.75257 3.78983 3.79945 3.84977 3.89066 3.89674 3.90120 3.90270 3.90760 3.91368 3.92023 3.92607 3.92861 3.93491 3.94281 3.95584 3.95938 3.96854 3.99166 4.98682 4.99201 4.99699 5.00294 5.00453 5.00994 5.01463 5.02474 5.03007 5.03542 5.05894 5.06720 5.13584 5.18233 5.21042 5.37093 5.37867 5.39578 5.40374 5.40610 5.42185 5.42634 5.43357 5.45198 5.46364 5.48138 5.48992 5.51278 5.52489 5.55802 5.64093 5.64592 5.65562 5.65770 5.66250 5.66536 5.67000 5.67905 5.68355 5.69302 5.70942 5.73994 5.75704 5.76042 5.77006 49.87954 49.88497 49.89526 49.89685 49.90350 49.91192 49.91991 49.93278 49.93405 49.94187 49.94431 49.95032 49.96032 49.97184 49.98862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796692 0.437699 0.267699 -0.764880 0.303868 -0.659382 0.361267 0.415439 0.337785 -0.761300 0.298750 -0.667226 0.411208 -0.647459 0.343213 0.325281 -0.620327 0.290568 0.372337 -0.637154 0.345044 0.330308 -0.741094 0.312720 0.392401 -0.648402 0.362823 0.338081 -0.954223 0.523852 0.427235 -0.787802 0.308155 0.423400 -0.828877 0.382797 0.450787 -0.710784 0.358445 0.303701 -0.655628 0.338803 0.370830 0.351001 0.395731 -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 41 O O O O O O O O O O O O O O O -0.030131 -0.045573 0.039670 -0.024851 0.011680 0.021036 0.042578 0.038198 -0.035973 0.052502 -0.003135 -0.056248 0.004707 -0.048638 0.034176 -0.00000 3.80876206e-01 -1.00387987e+00 -2.50930541e-01 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF13/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 15-agua/ CONF13 gas Redundant internal coordinates found in file. 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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 525 A 510 A 510 780 525 75 75 1459.5812942703 45 45 45 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) -0.0499115284 0.000000 3.659616 0.000000 3.066623 2.282451 0.000000 4.007506 7.028692 6.064083 0.000000 4.788093 7.862809 6.723096 0.961918 0.000000 2.850064 6.462080 5.731621 2.661816 3.184896 0.000000 1.940754 5.589143 4.836467 3.070765 3.693802 0.976269 0.000000 3.458394 6.795994 5.864706 0.996672 1.575617 1.678980 2.182163 0.000000 3.096005 6.509636 6.114927 3.026895 3.656532 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4.885081 6.324430 6.280766 2.837284 3.221358 1.908668 2.680120 2.981895 3.258903 2.846849 3.214947 1.902316 0.000000 7.276724 5.805625 7.688506 8.899659 9.830643 8.823684 8.441516 8.908810 8.257075 5.027363 5.508511 7.206454 7.200429 3.558431 3.961836 2.587573 3.194713 3.660872 3.792651 3.570002 3.959452 2.596655 0.961624 0.000000 6.116719 5.387281 6.979868 7.410960 8.338177 7.392442 7.091047 7.422644 6.804170 4.821958 5.527369 6.528858 6.344054 3.092612 3.637267 2.299856 1.702936 2.142703 2.315101 3.235948 3.712071 2.406085 0.992403 1.572031 0.000000 4.979958 7.357432 7.251471 2.815276 3.463718 3.900006 4.349341 3.088527 3.459502 7.597628 8.559329 7.175908 6.434468 6.488590 6.895711 6.562558 4.208765 3.857226 3.591641 6.399805 6.820717 6.446163 6.471594 7.204011 5.641888 0.000000 4.598497 7.223570 6.821709 1.857154 2.501742 3.383765 3.853883 2.265465 3.176511 7.580326 8.533157 6.838963 6.080931 6.776920 7.072476 6.944573 4.934846 4.498083 4.328665 6.547028 6.900122 6.730390 6.987679 7.782317 6.233883 0.976951 0.000000 4.598515 7.120066 7.134480 3.078287 3.795279 3.408431 3.866197 3.032576 2.780957 7.360767 8.313313 6.941687 6.140749 6.009926 6.490982 6.163145 3.979148 3.466705 3.569152 6.451069 6.775295 6.427515 6.284754 7.025949 5.455185 0.974177 1.546266 0.000000 2.884897 4.073130 4.877756 4.790206 5.744960 4.067121 3.666947 4.471734 3.565354 4.170610 5.081455 4.362034 3.737466 2.669502 3.090552 3.046714 2.973663 2.071373 3.248393 4.043090 4.011777 3.954500 3.905962 4.798185 3.473263 3.939913 4.164947 3.427948 0.000000 3.285798 3.591111 4.830795 5.731327 6.686089 4.873060 4.362902 5.393871 4.393201 3.527416 4.380037 4.187768 3.714990 1.680599 2.181535 2.159679 3.101594 2.290611 3.595363 3.729927 3.559582 3.531180 3.369213 4.242971 3.142545 4.893469 5.148241 4.381151 0.995554 0.000000 2.966886 3.883259 4.556865 4.469636 5.429598 4.299258 3.902413 4.343536 3.931228 3.981644 4.936860 4.202604 3.675483 3.021521 3.249556 3.224387 2.900560 2.191348 2.936158 3.365364 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4.158105 4.515653 4.425858 5.304105 5.171597 4.819684 4.660416 5.007987 4.239600 5.164564 4.493030 4.196755 4.168556 4.134524 4.128365 3.501465 3.215630 3.135727 2.690194 3.108579 3.058459 4.017690 4.905328 3.683684 3.855361 3.884422 4.025060 2.727529 3.152750 1.737755 2.776022 3.533707 3.022913 0.000000 4.570200 5.091956 5.474126 4.472263 5.311295 5.496556 5.303671 4.828132 5.244555 5.092855 6.007901 5.464491 5.132330 4.715532 4.821923 4.534472 3.134734 3.052904 2.538178 3.170589 3.784740 3.367612 4.070643 4.869820 3.566992 3.405438 3.587899 3.721909 3.146378 3.656613 2.224154 1.855145 2.565539 2.260354 0.975603 0.000000 4.286140 3.727315 4.430669 5.379430 6.247739 6.003511 5.556138 5.591434 5.837588 3.635118 4.507522 4.383870 4.290932 3.859326 3.699044 3.699039 3.643438 3.481698 3.414893 1.712807 2.226560 2.183370 3.469044 4.333926 3.356817 4.791132 4.868967 4.928992 3.121019 3.246464 2.200943 3.356883 4.035909 3.806391 0.991073 1.591139 0.000000 3.887084 6.521406 6.750486 3.989839 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8833,2.4111,.6872;2.6619,2.7501,-.155;1.0178,4.0163,-1.1054;-3.9385,.5221,-1.09;-4.8201,.6977,-1.4323;-3.4895,1.4712,1.3561;-2.6922,2.0291,1.2776;-3.8876,.9364,-.1849;-3.1808,.6829,1.8362;3.426,2.1191,-.0828;4.219,2.6617,-.0327;1.3204,3.762,-.2276;.525,3.3837,.2164;2.7783,.1488,1.8228;3.0938,.8965,1.2807;3.2149,-.639,1.4527;.9881,-3.0426,.7238;.6133,-2.2414,1.1225;.423,-3.2026,-.0568;3.0363,-.2047,-1.7003;3.2703,.6331,-1.2621;3.3538,-.9066,-1.1049;3.4851,-2.1547,.3247;4.1632,-2.8257,.4457;2.6069,-2.6054,.4266;-2.9513,-2.0031,-.332;-3.3588,-1.2018,-.7146;-2.7822,-1.7762,.6002;.2098,-.2108,1.1906;1.1391,-.0453,1.5071;.2632,-.2825,.2048;-.7723,-2.9651,-1.4683;-.9747,-3.6497,-2.1124;-1.6411,-2.6536,-1.0865;.3616,-.4318,-1.5237;.0756,-1.3383,-1.7438;1.3307,-.3606,-1.7183;-2.1858,-.9302,2.1869;-1.2568,-.6905,1.9566;-2.1615,-1.3662,3.0442;-1.441,1.6539,-1.8302;-.8217,.9038,-1.9258;-.4869,1.5902,1.0337;-2.3333,1.2654,-1.8183;-1.1248,2.1778,-.2482; 0.3401537 0.2467405 0.1912236 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= 510 RedAO= T EigKep= 8.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17184450487 -1147.17184450 1 1.143473459039e+03 -5.632275748869e+03 1.882099062583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT145.300S Thu Jul 18 09:41:33 2024 -19.15218 -19.14474 -19.14428 -19.14399 -19.14061 -19.13365 -19.13265 -19.13107 -19.12725 -19.12388 -19.12191 -19.12146 -19.12129 -19.11734 -19.11263 -1.04582 -1.03970 -1.03691 -1.03481 -1.03200 -1.02755 -1.02262 -1.01870 -1.01568 -1.01209 -1.00833 -1.00607 -1.00309 -1.00097 -0.99222 -0.57054 -0.56464 -0.56161 -0.55730 -0.55620 -0.54649 -0.54272 -0.54138 -0.53952 -0.53615 -0.53564 -0.53320 -0.53040 -0.52894 -0.52631 -0.45643 -0.45507 -0.44890 -0.43322 -0.43206 -0.42478 -0.41511 -0.40732 -0.40223 -0.40023 -0.39451 -0.39032 -0.38346 -0.37782 -0.36414 -0.34920 -0.34466 -0.34214 -0.34117 -0.33925 -0.33731 -0.33306 -0.33093 -0.32643 -0.32511 -0.32321 -0.32042 -0.31437 -0.31322 -0.30980 -0.01539 0.00733 0.01474 0.02132 0.02913 0.04271 0.06122 0.06498 0.07037 0.07867 0.08651 0.08987 0.09593 0.10410 0.10494 0.11053 0.12016 0.12634 0.12907 0.13181 0.13720 0.14358 0.14594 0.15025 0.15783 0.15879 0.16153 0.16674 0.17578 0.17674 0.18084 0.18323 0.18697 0.19052 0.19667 0.19946 0.20329 0.21097 0.21522 0.21819 0.22236 0.22391 0.22481 0.22889 0.23056 0.23600 0.23934 0.24215 0.24450 0.24701 0.25174 0.25583 0.25784 0.25996 0.26325 0.26720 0.26754 0.27266 0.27563 0.27738 0.27913 0.28084 0.28699 0.28821 0.29203 0.29449 0.30052 0.30339 0.31358 0.31703 0.32054 0.33440 0.34273 0.35344 0.36104 0.38282 0.40076 0.41795 0.42018 0.42524 0.43822 0.44408 0.45578 0.46072 0.46978 0.48008 0.48952 0.49971 0.50674 0.51394 0.51975 0.52098 0.53019 0.53533 0.53949 0.54568 0.54997 0.55925 0.56566 0.56855 0.58497 0.58809 0.59627 0.59931 0.60583 0.61201 0.61728 0.62356 0.62943 0.64068 0.64434 0.64621 0.65343 0.66011 0.66980 0.68873 0.69306 0.70800 0.71446 0.75297 0.92627 0.92844 0.93199 0.94477 0.95484 0.95932 0.96458 0.96927 0.97731 0.98214 0.98579 0.99132 0.99985 1.00201 1.00745 1.01736 1.02930 1.03266 1.03720 1.04429 1.04655 1.05036 1.05505 1.06001 1.06389 1.06867 1.07080 1.07241 1.08079 1.08882 1.08981 1.10010 1.10223 1.10627 1.10841 1.12055 1.12911 1.13199 1.13968 1.14659 1.16224 1.16262 1.17550 1.20200 1.21757 1.24904 1.25600 1.26325 1.26650 1.27613 1.28112 1.28759 1.28957 1.30065 1.30751 1.31506 1.32201 1.32528 1.33229 1.33500 1.34399 1.34811 1.35287 1.36744 1.37477 1.38475 1.38713 1.40776 1.40990 1.41767 1.42748 1.43966 1.44466 1.45077 1.46080 1.46945 1.47796 1.49166 1.49936 1.50603 1.51049 1.52105 1.52680 1.53456 1.54660 1.55078 1.56267 1.56414 1.57125 1.57180 1.59246 1.59732 1.60710 1.61972 1.62369 1.64166 1.65810 1.66139 1.67762 1.69515 1.69617 1.70480 1.71384 1.71783 1.72562 1.73153 1.74214 1.75523 1.75894 1.77261 1.77386 1.78738 1.80069 1.80456 1.81237 1.82648 1.83316 1.84530 1.85815 1.90633 2.01440 2.01822 2.02601 2.03260 2.03819 2.04712 2.14665 2.15562 2.18551 2.21281 2.21946 2.23372 2.23918 2.27016 2.28215 2.29468 2.30456 2.31633 2.31998 2.33225 2.33670 2.34662 2.36078 2.36678 2.39346 2.40754 2.41285 2.42707 2.44159 2.48397 2.49208 2.50350 2.51216 2.51583 2.52332 2.53981 2.60990 2.62376 2.63807 2.65493 2.66730 2.67666 2.68728 2.70045 2.70304 2.71508 2.72204 2.72653 2.75344 2.76676 2.78925 2.80882 2.82558 2.83401 2.84147 2.85401 2.87026 2.87812 2.90344 2.93674 3.05445 3.05947 3.06847 3.07527 3.07705 3.08066 3.09296 3.09775 3.10509 3.10872 3.11803 3.12178 3.12285 3.12543 3.13101 3.13609 3.14138 3.14444 3.15098 3.15815 3.16410 3.17021 3.17311 3.18099 3.18669 3.18975 3.19216 3.19799 3.22278 3.22590 3.29609 3.29877 3.30131 3.30719 3.31089 3.31193 3.31917 3.32595 3.34194 3.34929 3.35303 3.36023 3.37159 3.37776 3.39732 3.65898 3.67704 3.68926 3.69328 3.70358 3.72360 3.72685 3.73134 3.73770 3.73889 3.74671 3.75257 3.78983 3.79945 3.84977 3.89066 3.89674 3.90120 3.90270 3.90760 3.91368 3.92023 3.92607 3.92861 3.93491 3.94281 3.95584 3.95938 3.96854 3.99166 4.98682 4.99201 4.99699 5.00294 5.00453 5.00994 5.01463 5.02474 5.03007 5.03542 5.05894 5.06720 5.13584 5.18233 5.21042 5.37093 5.37867 5.39578 5.40374 5.40610 5.42185 5.42634 5.43357 5.45198 5.46364 5.48138 5.48992 5.51278 5.52489 5.55802 5.64093 5.64592 5.65562 5.65770 5.66250 5.66536 5.67000 5.67905 5.68355 5.69302 5.70942 5.73994 5.75704 5.76042 5.77006 49.87954 49.88497 49.89526 49.89685 49.90350 49.91192 49.91991 49.93278 49.93405 49.94187 49.94431 49.95032 49.96032 49.97184 49.98862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796692 0.437699 0.267699 -0.764880 0.303868 -0.659382 0.361267 0.415439 0.337785 -0.761300 0.298750 -0.667226 0.411208 -0.647459 0.343214 0.325281 -0.620327 0.290567 0.372337 -0.637154 0.345044 0.330308 -0.741094 0.312720 0.392401 -0.648402 0.362823 0.338081 -0.954223 0.523852 0.427235 -0.787802 0.308155 0.423400 -0.828877 0.382798 0.450787 -0.710784 0.358445 0.303701 -0.655627 0.338803 0.370830 0.351001 0.395731 -0.00000 0.9681 -2.5516 -0.6378 2.8026 -86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489 9.5122 -2.5436 -6.9686 3.3416 4.4935 -2.4489 51.8102 -33.7779 20.4479 51.9768 2.7219 -23.1925 -46.2151 -33.9802 -47.8881 2.0284 -3016.4429 -2415.6853 -1066.6807 -48.4021 266.8808 0.7759 31.6188 -41.4379 -7.2827 -866.1241 -854.3183 -516.7603 -107.0944 6.3389 81.3520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1718445 RMSD=2.023e-09 Dipole=-0.6355115,-0.8319161,0.346193 Quadrupole=5.5527871,0.5109216,-6.0637087,-4.5518121,2.0519214,1.4156202 PG=C01 [X(H30O15)] 0 1.4900055869 2.0020749969 -0.9143412176 0 -1.5934010195 3.4473160127 0.4260582325 0 0.4916452726 4.1163641271 1.0699053763 0 4.0254797919 -0.7750860638 0.4708838684 0 4.9588405314 -0.8922064282 0.6718984339 0 3.5307975875 0.2854277438 -1.9199031631 0 2.9726048897 1.0677847091 -1.7483234961 0 3.9702677258 -0.3595874374 -0.4333656105 0 2.9191291039 -0.3598597433 -2.3158109477 0 -2.5193386082 3.0933079199 0.4938236249 0 -3.0980200528 3.8606945924 0.5383745148 0 -0.0064282764 3.9782072651 0.2576576907 0 0.5507926199 3.369377003 -0.282365182 0 -2.8272491185 1.0333235136 -1.4020796072 0 -2.8033501983 1.8385706352 -0.8513009617 0 -3.4283583026 0.4231042657 -0.9390189428 0 -1.9915350946 -2.5702128036 -0.4460853978 0 -1.4483636558 -1.9273383483 -0.9288651806 0 -1.3935228932 -2.9076618202 0.248751816 0 -2.641441383 0.7547344018 2.1322406441 0 -2.6627723562 1.626599489 1.6985217419 0 -3.2516233646 0.1950059903 1.6200915127 0 -3.9878817339 -0.9356497297 0.2790673847 0 -4.8533977327 -1.3546133073 0.2875687281 0 -3.3235576121 -1.6419891612 0.0678290438 0 2.187043921 -2.8483175744 -0.0267536125 0 2.8804185195 -2.2215936903 0.2576445024 0 1.957767967 -2.572551618 -0.9325168868 0 -0.4392303828 -0.1308601092 -1.1407650122 0 -1.3054760993 0.3244852307 -1.3235425425 0 -0.3610268211 -0.1889550461 -0.1557361578 0 0.0166768837 -3.0739000283 1.4574955823 0 0.0884013915 -3.7919986723 2.092968313 0 0.870190642 -3.0527549183 0.9391510606 0 -0.2358129144 -0.3118041171 1.5731430836 0 -0.2208870593 -1.2636801018 1.7864764218 0 -1.0909756003 0.0631797827 1.9052712097 0 1.4239502399 -1.5690030775 -2.4481152886 0 0.6651538181 -1.0474535736 -2.0937208016 0 1.1322510389 -1.9682712349 -3.2733945406 0 2.1580947159 1.0882300174 1.5229452016 0 1.3557514188 0.5740061006 1.7401172851 0 0.8063516303 1.3529175364 -1.1639121966 0 2.8689001424 0.4357698401 1.3959534161 0 1.7855026337 1.6971530955 -0.0158030332 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readpop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.49,2.0021,-.9143;-1.5934,3.4473,.4261;.4916,4.1164,1.0699;4.0255,-.7751,.4709;4.9588,-.8922,.6719;3.5308,.2854,-1.9199;2.9726,1.0678,-1.7483;3.9703,-.3596,-.4334;2.9191,-.3599,-2.3158;-2.5193,3.0933,.4938;-3.098,3.8607,.5384;-.0064,3.9782,.2577;.5508,3.3694,-.2824;-2.8272,1.0333,-1.4021;-2.8034,1.8386,-.8513;-3.4284,.4231,-.939;-1.9915,-2.5702,-.4461;-1.4484,-1.9273,-.9289;-1.3935,-2.9077,.2488;-2.6414,.7547,2.1322;-2.6628,1.6266,1.6985;-3.2516,.195,1.6201;-3.9879,-.9356,.2791;-4.8534,-1.3546,.2876;-3.3236,-1.642,.0678;2.187,-2.8483,-.0268;2.8804,-2.2216,.2576;1.9578,-2.5726,-.9325;-.4392,-.1309,-1.1408;-1.3055,.3245,-1.3235;-.361,-.189,-.1557;.0167,-3.0739,1.4575;.0884,-3.792,2.093;.8702,-3.0528,.9392;-.2358,-.3118,1.5731;-.2209,-1.2637,1.7865;-1.091,.0632,1.9053;1.424,-1.569,-2.4481;.6652,-1.0475,-2.0937;1.1323,-1.9683,-3.2734;2.1581,1.0882,1.5229;1.3558,.574,1.7401;.8064,1.3529,-1.1639;2.8689,.4358,1.396;1.7855,1.6972,-.0158; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF13/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 15-agua/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5812942703 45 45 45 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) -0.0499115284 0.000000 3.659616 0.000000 3.066623 2.282451 0.000000 4.007506 7.028692 6.064083 0.000000 4.788093 7.862809 6.723096 0.961918 0.000000 2.850064 6.462080 5.731621 2.661816 3.184896 0.000000 1.940754 5.589143 4.836467 3.070765 3.693802 0.976269 0.000000 3.458394 6.795994 5.864706 0.996672 1.575617 1.678980 2.182163 0.000000 3.096005 6.509636 6.114927 3.026895 3.656532 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8833,2.4111,.6872;2.6619,2.7501,-.155;1.0178,4.0163,-1.1054;-3.9385,.5221,-1.09;-4.8201,.6977,-1.4323;-3.4895,1.4712,1.3561;-2.6922,2.0291,1.2776;-3.8876,.9364,-.1849;-3.1808,.6829,1.8362;3.426,2.1191,-.0828;4.219,2.6617,-.0327;1.3204,3.762,-.2276;.525,3.3837,.2164;2.7783,.1488,1.8228;3.0938,.8965,1.2807;3.2149,-.639,1.4527;.9881,-3.0426,.7238;.6133,-2.2414,1.1225;.423,-3.2026,-.0568;3.0363,-.2047,-1.7003;3.2703,.6331,-1.2621;3.3538,-.9066,-1.1049;3.4851,-2.1547,.3247;4.1632,-2.8257,.4457;2.6069,-2.6054,.4266;-2.9513,-2.0031,-.332;-3.3588,-1.2018,-.7146;-2.7822,-1.7762,.6002;.2098,-.2108,1.1906;1.1391,-.0453,1.5071;.2632,-.2825,.2048;-.7723,-2.9651,-1.4683;-.9747,-3.6497,-2.1124;-1.6411,-2.6536,-1.0865;.3616,-.4318,-1.5237;.0756,-1.3383,-1.7438;1.3307,-.3606,-1.7183;-2.1858,-.9302,2.1869;-1.2568,-.6905,1.9566;-2.1615,-1.3662,3.0442;-1.441,1.6539,-1.8302;-.8217,.9038,-1.9258;-.4869,1.5902,1.0337;-2.3333,1.2654,-1.8183;-1.1248,2.1778,-.2482; 0.3401537 0.2467405 0.1912236 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= 510 RedAO= T EigKep= 8.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17184450487 -1147.17184450 1 1.143473459039e+03 -5.632275748869e+03 1.882099062583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT17542.800S Thu Jul 18 10:01:10 2024 -19.15218 -19.14474 -19.14428 -19.14399 -19.14061 -19.13365 -19.13265 -19.13107 -19.12725 -19.12388 -19.12191 -19.12146 -19.12129 -19.11734 -19.11263 -1.04582 -1.03970 -1.03691 -1.03481 -1.03200 -1.02755 -1.02262 -1.01870 -1.01568 -1.01209 -1.00833 -1.00607 -1.00309 -1.00097 -0.99222 -0.57054 -0.56464 -0.56161 -0.55730 -0.55620 -0.54649 -0.54272 -0.54138 -0.53952 -0.53615 -0.53564 -0.53320 -0.53040 -0.52894 -0.52631 -0.45643 -0.45507 -0.44890 -0.43322 -0.43206 -0.42478 -0.41511 -0.40732 -0.40223 -0.40023 -0.39451 -0.39032 -0.38346 -0.37782 -0.36414 -0.34920 -0.34466 -0.34214 -0.34117 -0.33925 -0.33731 -0.33306 -0.33093 -0.32643 -0.32511 -0.32321 -0.32042 -0.31437 -0.31322 -0.30980 -0.01539 0.00733 0.01474 0.02132 0.02913 0.04271 0.06122 0.06498 0.07037 0.07867 0.08651 0.08987 0.09593 0.10410 0.10494 0.11053 0.12016 0.12634 0.12907 0.13181 0.13720 0.14358 0.14594 0.15025 0.15783 0.15879 0.16153 0.16674 0.17578 0.17674 0.18084 0.18323 0.18697 0.19052 0.19667 0.19946 0.20329 0.21097 0.21522 0.21819 0.22236 0.22391 0.22481 0.22889 0.23056 0.23600 0.23934 0.24215 0.24450 0.24701 0.25174 0.25583 0.25784 0.25996 0.26325 0.26720 0.26754 0.27266 0.27563 0.27738 0.27913 0.28084 0.28699 0.28821 0.29203 0.29449 0.30052 0.30339 0.31358 0.31703 0.32054 0.33440 0.34273 0.35344 0.36104 0.38282 0.40076 0.41795 0.42018 0.42524 0.43822 0.44408 0.45578 0.46072 0.46978 0.48008 0.48952 0.49971 0.50674 0.51394 0.51975 0.52098 0.53019 0.53533 0.53949 0.54568 0.54997 0.55925 0.56566 0.56855 0.58497 0.58809 0.59627 0.59931 0.60583 0.61201 0.61728 0.62356 0.62943 0.64068 0.64434 0.64621 0.65343 0.66011 0.66980 0.68873 0.69306 0.70800 0.71446 0.75297 0.92627 0.92844 0.93199 0.94477 0.95484 0.95932 0.96458 0.96927 0.97731 0.98214 0.98579 0.99132 0.99985 1.00201 1.00745 1.01736 1.02930 1.03266 1.03720 1.04429 1.04655 1.05036 1.05505 1.06001 1.06389 1.06867 1.07080 1.07241 1.08079 1.08882 1.08981 1.10010 1.10223 1.10627 1.10841 1.12055 1.12911 1.13199 1.13968 1.14659 1.16224 1.16262 1.17550 1.20200 1.21757 1.24904 1.25600 1.26325 1.26650 1.27613 1.28112 1.28759 1.28957 1.30065 1.30751 1.31506 1.32201 1.32528 1.33229 1.33500 1.34399 1.34811 1.35287 1.36744 1.37477 1.38475 1.38713 1.40776 1.40990 1.41767 1.42748 1.43966 1.44466 1.45077 1.46080 1.46945 1.47796 1.49166 1.49936 1.50603 1.51049 1.52105 1.52680 1.53456 1.54660 1.55078 1.56267 1.56414 1.57125 1.57180 1.59246 1.59732 1.60710 1.61972 1.62369 1.64166 1.65810 1.66139 1.67762 1.69515 1.69617 1.70480 1.71384 1.71783 1.72562 1.73153 1.74214 1.75523 1.75894 1.77261 1.77386 1.78738 1.80069 1.80456 1.81237 1.82648 1.83316 1.84530 1.85815 1.90633 2.01440 2.01822 2.02601 2.03260 2.03819 2.04712 2.14665 2.15562 2.18551 2.21281 2.21946 2.23372 2.23918 2.27016 2.28215 2.29468 2.30456 2.31633 2.31998 2.33225 2.33670 2.34662 2.36078 2.36678 2.39346 2.40754 2.41285 2.42707 2.44159 2.48397 2.49208 2.50350 2.51216 2.51583 2.52332 2.53981 2.60990 2.62376 2.63807 2.65493 2.66730 2.67666 2.68728 2.70045 2.70304 2.71508 2.72204 2.72653 2.75344 2.76676 2.78925 2.80882 2.82558 2.83401 2.84147 2.85401 2.87026 2.87812 2.90344 2.93674 3.05445 3.05947 3.06847 3.07527 3.07705 3.08066 3.09296 3.09775 3.10509 3.10872 3.11803 3.12178 3.12285 3.12543 3.13101 3.13609 3.14138 3.14444 3.15098 3.15815 3.16410 3.17021 3.17311 3.18099 3.18669 3.18975 3.19216 3.19799 3.22278 3.22590 3.29609 3.29877 3.30131 3.30719 3.31089 3.31193 3.31917 3.32595 3.34194 3.34929 3.35303 3.36023 3.37159 3.37776 3.39732 3.65898 3.67704 3.68926 3.69328 3.70358 3.72360 3.72685 3.73134 3.73770 3.73889 3.74671 3.75257 3.78983 3.79945 3.84977 3.89066 3.89674 3.90120 3.90270 3.90760 3.91368 3.92023 3.92607 3.92861 3.93491 3.94281 3.95584 3.95938 3.96854 3.99166 4.98682 4.99201 4.99699 5.00294 5.00453 5.00994 5.01463 5.02474 5.03007 5.03542 5.05894 5.06720 5.13584 5.18233 5.21042 5.37093 5.37867 5.39578 5.40374 5.40610 5.42185 5.42634 5.43357 5.45198 5.46364 5.48138 5.48992 5.51278 5.52489 5.55802 5.64093 5.64592 5.65562 5.65770 5.66250 5.66536 5.67000 5.67905 5.68355 5.69302 5.70942 5.73994 5.75704 5.76042 5.77006 49.87954 49.88497 49.89526 49.89685 49.90350 49.91192 49.91991 49.93278 49.93405 49.94187 49.94431 49.95032 49.96032 49.97184 49.98862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796692 0.437699 0.267699 -0.764880 0.303868 -0.659382 0.361267 0.415439 0.337785 -0.761300 0.298750 -0.667226 0.411208 -0.647459 0.343214 0.325281 -0.620327 0.290567 0.372337 -0.637154 0.345044 0.330308 -0.741094 0.312720 0.392401 -0.648402 0.362823 0.338081 -0.954223 0.523852 0.427235 -0.787802 0.308155 0.423400 -0.828877 0.382798 0.450787 -0.710784 0.358445 0.303701 -0.655627 0.338803 0.370830 0.351001 0.395731 -0.00000 0.9681 -2.5516 -0.6378 2.8026 -86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489 9.5122 -2.5436 -6.9686 3.3416 4.4935 -2.4489 51.8102 -33.7779 20.4479 51.9768 2.7219 -23.1925 -46.2151 -33.9802 -47.8881 2.0284 -3016.4429 -2415.6853 -1066.6807 -48.4021 266.8808 0.7759 31.6188 -41.4379 -7.2827 -866.1241 -854.3183 -516.7603 -107.0944 6.3389 81.3520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1718445 RMSD=2.023e-09 Dipole=-0.6355115,-0.8319161,0.346193 Quadrupole=5.5527871,0.5109216,-6.0637087,-4.5518121,2.0519214,1.4156202 PG=C01 [X(H30O15)] 0 1.4900055869 2.0020749969 -0.9143412176 0 -1.5934010195 3.4473160127 0.4260582325 0 0.4916452726 4.1163641271 1.0699053763 0 4.0254797919 -0.7750860638 0.4708838684 0 4.9588405314 -0.8922064282 0.6718984339 0 3.5307975875 0.2854277438 -1.9199031631 0 2.9726048897 1.0677847091 -1.7483234961 0 3.9702677258 -0.3595874374 -0.4333656105 0 2.9191291039 -0.3598597433 -2.3158109477 0 -2.5193386082 3.0933079199 0.4938236249 0 -3.0980200528 3.8606945924 0.5383745148 0 -0.0064282764 3.9782072651 0.2576576907 0 0.5507926199 3.369377003 -0.282365182 0 -2.8272491185 1.0333235136 -1.4020796072 0 -2.8033501983 1.8385706352 -0.8513009617 0 -3.4283583026 0.4231042657 -0.9390189428 0 -1.9915350946 -2.5702128036 -0.4460853978 0 -1.4483636558 -1.9273383483 -0.9288651806 0 -1.3935228932 -2.9076618202 0.248751816 0 -2.641441383 0.7547344018 2.1322406441 0 -2.6627723562 1.626599489 1.6985217419 0 -3.2516233646 0.1950059903 1.6200915127 0 -3.9878817339 -0.9356497297 0.2790673847 0 -4.8533977327 -1.3546133073 0.2875687281 0 -3.3235576121 -1.6419891612 0.0678290438 0 2.187043921 -2.8483175744 -0.0267536125 0 2.8804185195 -2.2215936903 0.2576445024 0 1.957767967 -2.572551618 -0.9325168868 0 -0.4392303828 -0.1308601092 -1.1407650122 0 -1.3054760993 0.3244852307 -1.3235425425 0 -0.3610268211 -0.1889550461 -0.1557361578 0 0.0166768837 -3.0739000283 1.4574955823 0 0.0884013915 -3.7919986723 2.092968313 0 0.870190642 -3.0527549183 0.9391510606 0 -0.2358129144 -0.3118041171 1.5731430836 0 -0.2208870593 -1.2636801018 1.7864764218 0 -1.0909756003 0.0631797827 1.9052712097 0 1.4239502399 -1.5690030775 -2.4481152886 0 0.6651538181 -1.0474535736 -2.0937208016 0 1.1322510389 -1.9682712349 -3.2733945406 0 2.1580947159 1.0882300174 1.5229452016 0 1.3557514188 0.5740061006 1.7401172851 0 0.8063516303 1.3529175364 -1.1639121966 0 2.8689001424 0.4357698401 1.3959534161 0 1.7855026337 1.6971530955 -0.0158030332 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.49,2.0021,-.9143;-1.5934,3.4473,.4261;.4916,4.1164,1.0699;4.0255,-.7751,.4709;4.9588,-.8922,.6719;3.5308,.2854,-1.9199;2.9726,1.0678,-1.7483;3.9703,-.3596,-.4334;2.9191,-.3599,-2.3158;-2.5193,3.0933,.4938;-3.098,3.8607,.5384;-.0064,3.9782,.2577;.5508,3.3694,-.2824;-2.8272,1.0333,-1.4021;-2.8034,1.8386,-.8513;-3.4284,.4231,-.939;-1.9915,-2.5702,-.4461;-1.4484,-1.9273,-.9289;-1.3935,-2.9077,.2488;-2.6414,.7547,2.1322;-2.6628,1.6266,1.6985;-3.2516,.195,1.6201;-3.9879,-.9356,.2791;-4.8534,-1.3546,.2876;-3.3236,-1.642,.0678;2.187,-2.8483,-.0268;2.8804,-2.2216,.2576;1.9578,-2.5726,-.9325;-.4392,-.1309,-1.1408;-1.3055,.3245,-1.3235;-.361,-.189,-.1557;.0167,-3.0739,1.4575;.0884,-3.792,2.093;.8702,-3.0528,.9392;-.2358,-.3118,1.5731;-.2209,-1.2637,1.7865;-1.091,.0632,1.9053;1.424,-1.569,-2.4481;.6652,-1.0475,-2.0937;1.1323,-1.9683,-3.2734;2.1581,1.0882,1.5229;1.3558,.574,1.7401;.8064,1.3529,-1.1639;2.8689,.4358,1.396;1.7855,1.6972,-.0158; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF13/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 15-agua/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1459.5812942703 45 45 45 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) -0.0499115284 0.000000 3.659616 0.000000 3.066623 2.282451 0.000000 4.007506 7.028692 6.064083 0.000000 4.788093 7.862809 6.723096 0.961918 0.000000 2.850064 6.462080 5.731621 2.661816 3.184896 0.000000 1.940754 5.589143 4.836467 3.070765 3.693802 0.976269 0.000000 3.458394 6.795994 5.864706 0.996672 1.575617 1.678980 2.182163 0.000000 3.096005 6.509636 6.114927 3.026895 3.656532 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8833,2.4111,.6872;2.6619,2.7501,-.155;1.0178,4.0163,-1.1054;-3.9385,.5221,-1.09;-4.8201,.6977,-1.4323;-3.4895,1.4712,1.3561;-2.6922,2.0291,1.2776;-3.8876,.9364,-.1849;-3.1808,.6829,1.8362;3.426,2.1191,-.0828;4.219,2.6617,-.0327;1.3204,3.762,-.2276;.525,3.3837,.2164;2.7783,.1488,1.8228;3.0938,.8965,1.2807;3.2149,-.639,1.4527;.9881,-3.0426,.7238;.6133,-2.2414,1.1225;.423,-3.2026,-.0568;3.0363,-.2047,-1.7003;3.2703,.6331,-1.2621;3.3538,-.9066,-1.1049;3.4851,-2.1547,.3247;4.1632,-2.8257,.4457;2.6069,-2.6054,.4266;-2.9513,-2.0031,-.332;-3.3588,-1.2018,-.7146;-2.7822,-1.7762,.6002;.2098,-.2108,1.1906;1.1391,-.0453,1.5071;.2632,-.2825,.2048;-.7723,-2.9651,-1.4683;-.9747,-3.6497,-2.1124;-1.6411,-2.6536,-1.0865;.3616,-.4318,-1.5237;.0756,-1.3383,-1.7438;1.3307,-.3606,-1.7183;-2.1858,-.9302,2.1869;-1.2568,-.6905,1.9566;-2.1615,-1.3662,3.0442;-1.441,1.6539,-1.8302;-.8217,.9038,-1.9258;-.4869,1.5902,1.0337;-2.3333,1.2654,-1.8183;-1.1248,2.1778,-.2482; 0.3401537 0.2467405 0.1912236 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= 855 RedAO= T EigKep= 4.35D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.18395819992 -1147.21626265360 -0.032304453688 -1147.21645467787 -0.000192024269 -1147.21659568642 -0.000141008544 -1147.21661740780 -0.000021721383 -1147.21661823541 -0.000000827609 -1147.21661833061 -0.000000095202 -1147.21661834250 -0.000000011886 -1147.21661834264 -0.000000000143 -1147.21661834268 -0.000000000039 -1147.21661834 10 1.143348559290e+03 -5.632527217769e+03 1.882430657394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.88463 4.90069 4.90212 4.91448 4.94274 4.99897 5.03240 5.06877 5.07459 5.07612 5.08814 5.10153 5.11186 5.12140 5.12734 5.13740 5.14018 5.14660 5.15409 5.16215 5.16996 5.17538 5.17803 5.18949 5.20023 5.20663 5.21686 5.24071 5.24200 5.24999 5.25449 5.25679 5.26377 5.26808 5.26864 5.27823 5.28186 5.28731 5.30012 5.30598 5.30934 5.31865 5.32451 5.32561 5.33424 5.34383 5.34740 5.35387 5.35730 5.36413 5.36850 5.37187 5.38054 5.39239 5.39584 5.40075 5.40652 5.41099 5.42135 5.42357 5.42993 5.44086 5.44800 5.45389 5.45969 5.46632 5.46977 5.47340 5.47591 5.48669 5.49848 5.50796 5.51230 5.52180 5.52872 5.53349 5.53530 5.54374 5.54769 5.55010 5.55236 5.56470 5.57147 5.57666 5.57996 5.58219 5.58496 5.58852 5.59050 5.59351 5.60373 5.60867 5.61226 5.61998 5.62500 5.63257 5.64021 5.64774 5.65308 5.66501 5.68037 5.69122 5.70074 5.71787 5.72790 5.73516 5.74053 5.74406 5.76266 5.76588 5.77024 5.78329 5.78857 5.80328 5.82078 5.82264 5.83631 5.83998 5.86592 5.88473 5.88918 5.90228 5.92284 5.97142 5.99014 6.00622 6.91123 6.92732 6.93121 6.94496 6.95189 6.96237 6.97024 6.98328 6.99657 7.00131 7.00322 7.00904 7.01315 7.01746 7.02148 7.02949 7.03380 7.03885 7.05417 7.05634 7.07604 7.07795 7.08241 7.09383 7.10706 7.12137 7.12574 7.14304 7.15832 7.19106 14.34837 14.34912 14.35475 14.35796 14.36516 14.38099 14.38655 14.38926 14.39027 14.39214 14.39695 14.39977 14.40095 14.40825 14.41285 14.41463 14.41687 14.41950 14.42230 14.42531 14.42631 14.42869 14.42965 14.43235 14.43761 14.44418 14.44507 14.44912 14.45135 14.45341 14.45753 14.46124 14.46701 14.47143 14.47559 14.47956 14.48353 14.49016 14.49295 14.49571 14.50334 14.51045 14.51211 14.54849 14.63951 14.65083 14.65826 14.66287 14.66464 14.66612 14.67070 14.67533 14.68722 14.68808 14.69049 14.70862 14.71354 14.73361 14.79036 14.80035 15.03454 15.03528 15.04222 15.04309 15.04705 15.04914 15.06645 15.06790 15.07455 15.07689 15.08263 15.08523 15.08916 15.08986 15.09065 50.00937 50.01309 50.01984 50.02318 50.02686 50.03045 50.04817 50.05297 50.06168 50.06748 50.08276 50.08828 50.10126 50.10412 50.13213 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.837141 0.502069 0.232995 -0.745852 0.264193 -0.643138 0.317322 0.472522 0.317121 -0.742784 0.250448 -0.667601 0.427067 -0.666848 0.346140 0.303508 -0.644012 0.290488 0.355015 -0.672743 0.344549 0.326775 -0.706499 0.267067 0.441569 -0.684108 0.371001 0.321589 -1.043888 0.556023 0.549314 -0.757512 0.257653 0.494255 -0.815328 0.336857 0.458356 -0.688580 0.414415 0.266989 -0.719948 0.363323 0.351542 0.338503 0.497313 -0.00000 0.8872 -2.3821 -0.5890 2.6093 -85.8383 -97.1113 -101.7220 3.2302 4.2786 -2.2861 9.0522 -2.2208 -6.8314 3.2302 4.2786 -2.2861 48.1114 -31.5203 19.9802 50.4119 3.0760 -22.2704 -44.4730 -32.7874 -46.1064 1.9442 -3011.4402 -2390.7093 -1059.5192 -49.0884 256.6679 2.1734 32.2702 -41.0150 -8.2190 -860.3165 -844.0153 -513.2729 -102.3984 6.9830 78.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2166183 RMSD=1.383e-09 Dipole=-0.5875819,-0.7787131,0.3197162 Quadrupole=5.2708587,0.6426819,-5.9135406,-4.3211979,1.9230264,1.3155562 PG=C01 [X(H30O15)] 0 1.4900055869 2.0020749969 -0.9143412176 0 -1.5934010195 3.4473160127 0.4260582325 0 0.4916452726 4.1163641271 1.0699053763 0 4.0254797919 -0.7750860638 0.4708838684 0 4.9588405314 -0.8922064282 0.6718984339 0 3.5307975875 0.2854277438 -1.9199031631 0 2.9726048897 1.0677847091 -1.7483234961 0 3.9702677258 -0.3595874374 -0.4333656105 0 2.9191291039 -0.3598597433 -2.3158109477 0 -2.5193386082 3.0933079199 0.4938236249 0 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