Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF2 gas EM64L-G16RevC.01 4-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1791,-1.0517,-1.0754;1.5667,-1.8827,1.4479;1.9176,-1.1567,-1.6934;-2.2074,-2.3398,-1.3738;-2.3863,-3.1919,-1.7744;1.0389,.8459,2.7535;1.183,.9497,3.6958;-2.2766,-2.4563,-.386;1.9162,1.0366,2.3046;.6389,-1.6147,1.562;.689,-.7819,2.0719;2.8808,-1.0059,-1.6728;2.964,-.039,-1.6859;3.2979,1.1244,1.513;3.5221,.1911,1.3513;3.1433,1.5001,.6274;-3.5633,.2237,-1.4998;-3.2338,-.6692,-1.6775;-3.477,.3159,-.5349;3.3765,-1.6132,.8206;3.25,-1.4465,-.1566;4.1064,-2.229,.9036;-3.0254,.2875,1.2808;-3.7226,.6112,1.8538;-2.2699,.9501,1.3477;-2.0641,2.0772,-2.7015;-2.6604,1.3865,-2.3175;-2.5312,2.9074,-2.5979;-1.0919,1.9871,1.3578;-.3732,1.6967,1.9459;-.6983,1.975,.46;-2.2185,-2.3617,1.2487;-1.2896,-2.342,1.5173;-2.5471,-1.4542,1.4031;2.643,1.8217,-1.1435;2.989,2.5697,-1.6328;1.6537,1.8733,-1.1973;.0129,1.6277,-1.1265;-.0039,.6413,-1.1448;-.6115,-1.5518,-1.3629;-.6759,1.9058,-1.7834;.2883,-1.2512,-.1192; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520695/Gau-2653258.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520695/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8481 1.7042 0.9786 0.9829 0.9724 1.9343 0.9752 0.9584 0.997 1.7799 0.9589 1.0037 1.7991 1.8359 1.6385 1.5949 0.9778 1.7555 0.9706 1.6215 1.9646 0.9734 0.9743 1.8864 1.8681 0.9682 0.9731 1.684 1.8713 0.9993 0.9586 0.9588 1.0071 1.8103 1.5695 0.99 0.9583 1.6732 0.973 0.9804 1.7729 0.9671 0.9774 0.9584 0.9921 1.6607 0.9867 0.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 98.2685 129.2483 102.0791 114.1392 104.6708 105.7673 153.1679 155.9686 107.2937 124.3018 96.1932 106.7164 119.97 119.845 99.9331 112.7957 95.9137 104.3081 97.7687 109.4661 103.7873 101.6971 105.2951 157.7967 103.2472 109.5656 104.7892 161.1028 103.8354 111.4225 111.6237 96.5621 102.8252 126.5064 97.1944 122.0908 106.7502 113.5327 103.6158 98.274 106.4839 118.4648 115.4863 105.598 102.4412 115.7121 111.1664 106.6926 104.669 108.1964 101.4974 105.081 93.1456 122.6303 101.3716 121.4417 109.1121 106.9644 113.9244 101.8692 105.0266 99.4287 128.0658 104.849 162.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 1 1 13 8 1 4 1 1 1 2 1 2 6 4 8 1 1 13 8 1 4 1 1 1 2 1 2 6 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.8247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8973 168.2183 167.3836 169.5206 175.6219 177.9709 175.706 166.5164 170.8508 167.9556 167.4083 174.8608 167.2097 184.4451 174.0067 185.559 177.7181 186.0228 182.8543 188.014 177.2115 185.3105 179.4618 174.6244 186.6904 182.0952 173.9878 186.6432 177.3554 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 40 40 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 33 34 33 34 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 63.7901 -165.4902 -43.2367 -9.9091 97.6133 -111.016 -3.4937 126.5799 -125.8977 -133.1476 -17.429 116.0573 86.4847 -157.7967 -24.3104 -29.156 86.5626 -139.9511 154.823 -80.4528 34.0615 -60.0972 52.3541 43.5495 -55.3949 -177.8216 -61.4276 47.7308 103.2684 -148.2334 -24.9314 83.5668 -139.367 -23.5182 -84.2123 175.1668 30.0438 -70.5771 143.8469 43.226 100.8139 -149.2942 -23.2716 86.6203 -122.0088 -12.117 -91.3634 157.9932 138.8046 28.1613 37.3831 -73.2602 51.2374 -55.2335 -5.6552 -102.9057 130.2831 101.1593 3.9088 -122.9024 55.7784 -173.2631 -54.4358 51.3965 -63.3108 -103.8507 124.951 -2.1585 2.422 -128.7763 104.1142 -40.7313 63.1396 178.1024 -133.4559 110.1896 -7.5246 109.9275 -6.427 -124.1412 171.0183 -68.965 -74.7482 45.2685 -139.8517 -26.572 100.5827 -146.1377 -34.6842 78.5955 10.2077 120.0063 131.8008 -118.4006 -96.7883 13.0103 -60.8668 156.2642 42.9693 50.948 -91.921 154.7841 -147.7531 -43.4233 64.7606 -32.66 71.6699 179.8537 120.2101 14.9614 -100.3212 25.5427 -79.7061 165.0114 -109.8954 144.8558 29.5733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1305.6606488476 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.36D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00279 0.00317 0.00416 0.00462 0.00521 0.00537 0.00596 0.00643 0.00718 0.00764 0.00784 0.00943 0.01034 0.01122 0.01201 0.01345 0.01453 0.01722 0.01848 0.01974 0.02109 0.02291 0.02384 0.02541 0.02674 0.02839 0.03033 0.03167 0.03329 0.03394 0.03531 0.03610 0.03774 0.03858 0.04035 0.04059 0.04208 0.04467 0.04487 0.04548 0.04733 0.04738 0.04811 0.04930 0.05089 0.05155 0.05207 0.05361 0.05415 0.05578 0.05648 0.05695 0.05767 0.05811 0.06035 0.06101 0.06171 0.06307 0.06458 0.06506 0.06558 0.06718 0.06951 0.07103 0.07260 0.07311 0.07503 0.07591 0.07816 0.07858 0.07938 0.08183 0.08282 0.08418 0.08697 0.08808 0.09141 0.09233 0.09641 0.10058 0.10272 0.10702 0.11331 0.11912 0.12318 0.12782 0.13445 0.14925 0.15143 0.18131 0.24530 0.38522 0.39554 0.40663 0.44160 0.44956 0.46212 0.46576 0.46851 0.47783 0.48086 0.48536 0.48830 0.49555 0.50001 0.50960 0.51404 0.51666 0.51926 0.52032 0.53610 0.54207 0.55334 0.55746 0.55771 0.55800 0.55857 0.55971 0.61206 -9.45603788e-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 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 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1.87257 2.05033 1.80756 1.67082 1.86271 2.12135 1.92513 1.86402 1.81415 2.26252 1.99749 1.92107 1.83840 1.94260 1.82025 1.84082 1.56364 2.15770 1.77884 2.12968 1.92633 1.86876 1.96462 1.76079 1.83483 1.76920 2.24280 1.82571 2.79880 2.92646 2.97123 2.90833 2.94931 2.95530 3.03965 3.05926 3.01452 2.94800 2.99947 2.92356 2.86804 2.99750 2.82087 3.25234 2.99317 3.23607 3.11443 3.20890 3.16294 3.34944 3.11043 3.19886 3.10590 3.03521 3.26217 3.19482 3.04431 3.21369 3.07989 1.20921 -2.79134 -0.64278 -0.23240 1.68352 -1.94102 -0.02510 2.16698 -2.20028 -2.28375 -0.29102 2.07877 1.53839 -2.75207 -0.38227 -0.48175 1.51098 -2.40241 2.63983 -1.49133 0.51644 -1.20133 0.86941 0.81179 -0.85700 -3.04146 -1.16189 0.83153 1.89624 -2.45775 -0.41260 1.51660 -2.42627 -0.38021 -1.45561 3.01985 0.55794 -1.24978 2.50643 0.69871 1.80722 -2.51088 -0.45093 1.51416 -2.05556 -0.09047 -1.57352 2.67083 2.44385 0.40502 0.74553 -1.29330 0.91761 -1.00536 -0.19531 -1.81465 2.22769 1.69758 0.07823 -2.16261 0.96259 -3.06558 -0.97033 0.93884 -1.15584 -1.87972 2.13547 -0.10946 0.05826 -2.20975 1.82851 -0.65905 1.15850 -3.12044 -2.31262 1.90673 -0.04010 1.83650 -0.22733 -2.17416 2.61655 -1.24466 -1.60425 0.81772 -2.40436 -0.35651 1.70246 -2.53287 -0.65800 1.38986 0.06737 2.05809 2.26797 -2.02449 -1.76352 0.22720 -0.98532 2.75673 0.79558 1.15724 -1.38390 2.93814 -2.63580 -0.78833 1.08935 -0.52969 1.31777 -3.08773 2.03390 0.21439 -1.82436 0.45194 -1.36758 2.87686 -1.95607 2.50760 0.46885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000905 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.687045e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8487 1.7492 0.9776 0.9827 0.9761 1.9025 0.9774 0.9615 0.9966 1.8376 0.9618 0.9997 1.8335 1.8433 1.6747 1.6434 0.9785 1.7933 0.9736 1.6597 1.9392 0.9747 0.9764 1.8996 1.8644 0.9728 0.9755 1.7137 1.8761 0.9989 0.9618 0.962 1.0018 1.8448 1.6285 0.9895 0.9605 1.7458 0.9749 0.9803 1.8187 0.9727 0.9779 0.9618 0.9925 1.7023 0.9856 0.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 95.6547 130.2167 102.117 115.644 104.4324 105.7986 155.3886 156.2002 107.6939 128.2217 95.0387 107.2377 125.6488 120.7573 97.5745 111.4969 91.5607 104.7187 99.4682 114.5625 104.1303 103.6252 109.214 158.8025 105.7579 113.0706 105.4507 161.8334 104.2698 115.1315 113.9047 92.8818 103.8229 127.6155 94.744 124.6412 107.2897 117.4867 103.5547 95.7357 106.7234 121.546 110.2949 106.7951 103.9417 129.6151 114.4534 110.0744 105.3325 111.2884 104.3013 105.4687 89.5769 123.6336 101.9194 122.0245 110.3733 107.0729 112.5578 100.8909 105.1271 101.3733 128.5027 104.6059 160.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 4 6 6 14 17 12 23 17 6 29 23 35 1 26 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 8 9 11 16 19 21 25 27 30 31 34 37 39 41 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 32 14 10 35 23 20 29 26 29 38 32 38 38 38 1 1 13 8 1 4 1 1 1 2 1 2 6 4 8 1 1 13 8 1 4 1 1 1 2 1 2 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.6821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2347 166.6315 168.9858 169.3194 174.1644 175.2927 172.7125 168.8978 171.8676 167.5038 164.3176 171.7392 161.6248 186.3407 171.4953 185.4026 178.4421 183.8511 181.2295 191.9123 178.2241 183.2932 177.9524 173.8959 186.9182 183.0501 174.432 184.1216 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 40 40 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 33 34 33 34 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 69.2973 -159.9157 -36.809 -13.3267 96.453 -111.2173 -1.4376 124.1548 -126.0655 -130.8399 -16.6698 119.1148 88.1459 -157.6841 -21.8995 -27.5962 86.5738 -137.6416 151.2646 -85.4329 29.601 -68.8484 49.8066 46.5108 -49.0939 -174.2619 -66.5861 47.6321 108.6852 -140.7822 -23.6358 86.8968 -139.0371 -21.7916 -83.3804 173.0355 31.9812 -71.603 143.6191 40.0349 103.5449 -143.8614 -25.8401 86.7535 -117.7741 -5.1805 -90.1543 153.0239 140.0219 23.2001 42.7205 -74.1014 52.5775 -57.6034 -11.193 -103.9735 127.6512 97.2595 4.479 -123.8963 55.1555 -175.6462 -55.5924 53.7749 -66.2534 -107.7028 122.3508 -6.2786 3.3349 -126.6115 104.7591 -37.7331 66.4028 -178.7739 -132.5213 109.2327 -2.3039 105.2046 -13.0413 -124.578 149.9609 -71.302 -91.8735 46.8635 -137.7718 -20.4291 97.5239 -145.1334 -37.7099 79.6328 3.8647 117.9105 129.9683 -115.9859 -101.0259 13.0199 -56.4576 157.9582 45.5862 66.279 -79.3052 168.3228 -151.0352 -45.1747 62.4101 -30.3528 75.5077 -176.9076 116.5285 12.2724 -104.5452 25.9035 -78.3526 164.8298 -112.072 143.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0457591586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1791,-1.0517,-1.0754;1.5667,-1.8828,1.4479;1.9176,-1.1567,-1.6934;-2.2074,-2.3398,-1.3738;-2.3863,-3.1919,-1.7744;1.0389,.8459,2.7535;1.183,.9497,3.6958;-2.2766,-2.4563,-.386;1.9162,1.0366,2.3046;.6389,-1.6147,1.562;.689,-.7819,2.0719;2.8808,-1.006,-1.6728;2.964,-.039,-1.6859;3.2979,1.1244,1.513;3.5221,.1911,1.3513;3.1433,1.5001,.6274;-3.5633,.2237,-1.4998;-3.2338,-.6692,-1.6775;-3.477,.3159,-.5349;3.3764,-1.6132,.8206;3.25,-1.4465,-.1566;4.1064,-2.229,.9036;-3.0254,.2875,1.2808;-3.7226,.6112,1.8538;-2.2699,.9501,1.3477;-2.0641,2.0772,-2.7015;-2.6604,1.3865,-2.3175;-2.5312,2.9074,-2.5979;-1.0919,1.9871,1.3578;-.3732,1.6967,1.9459;-.6983,1.975,.46;-2.2185,-2.3617,1.2487;-1.2896,-2.342,1.5173;-2.5471,-1.4542,1.4031;2.643,1.8217,-1.1435;2.989,2.5697,-1.6328;1.6537,1.8733,-1.1973;.0129,1.6277,-1.1265;-.0039,.6413,-1.1448;-.6115,-1.5518,-1.3629;-.6759,1.9058,-1.7834;.2883,-1.2512,-.1193; 0.000000 2.997182 0.000000 1.848085 3.243160 0.000000 2.728289 4.734354 4.303195 0.000000 3.413225 5.265205 4.761500 0.958395 0.000000 4.359003 3.070615 4.955578 6.141823 6.966893 0.000000 5.270509 3.636420 5.832737 6.929405 7.734064 0.958887 0.000000 2.911791 4.296827 4.581423 0.996997 1.574997 5.635066 6.342812 0.000000 4.336276 3.062518 4.560166 6.475723 7.282161 1.003727 1.574995 6.084375 0.000000 2.735823 0.972418 3.527457 4.152869 4.771892 2.763003 3.380156 3.606028 3.035212 0.000000 3.199740 1.540012 3.978383 4.763282 5.482626 1.799075 2.424805 4.199972 2.206156 0.977791 0.000000 2.767374 3.497722 0.975172 5.268635 5.703589 5.139439 5.960634 5.509812 4.574086 3.982547 4.344725 0.000000 3.025529 3.895147 1.531066 5.668701 6.210771 4.919056 5.754333 5.915775 4.263680 4.293919 4.455121 0.970601 0.000000 4.600263 3.470541 4.170101 7.116383 7.857954 2.592238 3.044429 6.892252 1.594894 3.817816 3.279168 3.855033 3.420180 0.000000 4.313798 2.851969 3.696081 6.830668 7.491504 2.925918 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0.3974978 0.2538692 0.2368513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.64D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 6.32751833e-01 -3.49959035e-01 3.94377036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001679842 0.000356176 -0.001350679 0.002760982 -0.000626345 0.000516810 -0.002708024 -0.000090023 -0.001032415 -0.000420238 0.003441246 -0.001616818 -0.000985358 -0.002795091 -0.001694417 -0.002612261 -0.000518880 -0.001336727 0.000304567 0.000721094 0.003308116 -0.000642714 -0.001596203 0.001027858 0.000598066 0.000592655 0.001129765 -0.003410540 -0.001441129 -0.001892436 0.000082175 0.001497217 0.001829210 0.001169885 -0.001022007 0.000140407 0.000244292 0.003385490 -0.000739165 0.000028141 0.000970322 0.000711320 0.000992404 -0.002542351 -0.000489479 0.000460369 0.001117049 -0.002803833 -0.000535475 0.001552248 -0.002044139 0.000961700 -0.004209430 -0.000489990 0.000079403 -0.000321899 0.003362633 -0.002302267 0.001501283 0.002850200 0.001140811 -0.000975194 -0.001589609 0.002507448 -0.002314880 0.000595044 -0.000828209 -0.002612656 -0.002538507 -0.002555989 0.001131088 0.002313630 -0.000439030 0.000719568 0.000799446 0.001875575 -0.000272154 -0.001344508 -0.001716088 -0.000272610 0.000319379 -0.002175097 0.003135416 -0.001036614 -0.001222151 0.001206598 0.000628424 0.002372568 -0.000360292 0.001464375 0.001539897 0.000564731 -0.001700288 -0.001078278 -0.001144605 -0.000911858 0.004032241 0.000274285 0.002001635 -0.000421456 0.002227311 0.000974160 0.002421633 -0.003524274 0.002300591 0.001272818 0.002629189 -0.001744336 -0.001971948 0.001550752 -0.000890848 0.000339804 0.000593357 0.000572546 -0.000180454 -0.000762802 -0.000900067 -0.000946043 -0.000548119 -0.000605891 0.000818038 0.000067651 0.000298507 -0.000531037 -0.001283781 0.001608570 0.004209430 0.001667042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69654590103 -1070.69654651684 -0.000000615812 -1070.69654651607 0.000000000774 -1070.69654652566 -0.000000009593 -1070.69654652596 -0.000000000305 -1070.69654652599 -0.000000000025 -1070.69654653 6 1.067239279060e+03 -5.126814891601e+03 1.691895648018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24535.800S Tue Nov 5 00:09:59 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.807679 0.357266 0.339504 -0.772343 0.305995 -0.789770 0.302728 0.402717 0.418866 -0.725850 0.390093 -0.607169 0.327566 -0.634360 0.336093 0.366396 -0.639507 0.331646 0.348437 -0.785213 0.414710 0.306668 -0.787494 0.287625 0.456326 -0.679811 0.404527 0.260919 -0.704986 0.371350 0.370734 -0.632767 0.336381 0.350937 -0.756491 0.309696 0.394517 -0.867089 0.409641 0.427498 0.480520 0.381173 -0.00000 -19.14463 -19.14304 -19.14234 -19.13802 -19.13401 -19.13258 -19.12901 -19.12334 -19.12207 -19.12057 -19.11770 -19.11679 -19.11190 -19.10824 -1.04166 -1.03441 -1.03327 -1.03182 -1.02502 -1.02247 -1.01758 -1.01285 -1.00854 -1.00622 -1.00325 -0.99988 -0.99301 -0.99110 -0.56305 -0.56180 -0.55856 -0.55771 -0.54826 -0.54537 -0.54044 -0.53687 -0.53470 -0.53226 -0.52876 -0.52757 -0.52635 -0.51965 -0.46037 -0.44621 -0.44321 -0.42773 -0.42576 -0.42146 -0.40690 -0.40530 -0.39621 -0.39404 -0.38192 -0.37932 -0.37386 -0.35767 -0.34272 -0.34095 -0.33964 -0.33486 -0.33302 -0.33142 -0.33131 -0.32568 -0.32302 -0.31932 -0.31653 -0.31456 -0.31125 -0.30651 -0.01107 0.01322 0.02126 0.02457 0.03620 0.04231 0.06352 0.07327 0.08087 0.08758 0.09406 0.09721 0.10103 0.10482 0.11041 0.11735 0.12379 0.13068 0.13697 0.14125 0.14475 0.14998 0.15172 0.16344 0.16513 0.16827 0.16960 0.17427 0.18318 0.18540 0.18660 0.19296 0.19862 0.20087 0.20766 0.21298 0.21657 0.22287 0.22853 0.23065 0.23244 0.23416 0.23611 0.24165 0.24432 0.24875 0.25311 0.25646 0.25782 0.25994 0.26336 0.26741 0.26994 0.27247 0.27494 0.27966 0.28203 0.28245 0.28890 0.29287 0.29670 0.29805 0.30210 0.30924 0.31446 0.31779 0.32535 0.33439 0.34948 0.35096 0.36666 0.38187 0.40369 0.42755 0.43509 0.43963 0.44387 0.44616 0.45939 0.46962 0.48207 0.49606 0.50193 0.51469 0.52369 0.52817 0.53283 0.54153 0.54980 0.55282 0.56190 0.56332 0.57232 0.57567 0.58320 0.58966 0.59463 0.59753 0.60666 0.61812 0.62022 0.63029 0.64384 0.64669 0.66044 0.66255 0.66635 0.67408 0.68536 0.69319 0.71010 0.71137 0.93248 0.93725 0.94138 0.95675 0.96166 0.96589 0.97327 0.97853 0.98718 0.99437 1.00066 1.00873 1.01311 1.01937 1.02416 1.02710 1.03170 1.03445 1.04133 1.04753 1.05541 1.05715 1.06232 1.06771 1.07050 1.07203 1.08779 1.09201 1.09366 1.09486 1.09869 1.10451 1.10894 1.12080 1.12588 1.13402 1.14961 1.15588 1.16272 1.17039 1.19405 1.20827 1.23731 1.24855 1.25547 1.26648 1.27163 1.28173 1.29069 1.30101 1.30658 1.30855 1.32016 1.32576 1.32944 1.33292 1.34667 1.35797 1.36316 1.37809 1.38371 1.38909 1.39788 1.39968 1.41554 1.42690 1.42983 1.43996 1.44574 1.45764 1.46551 1.47026 1.47652 1.48568 1.49326 1.50868 1.52173 1.52518 1.54343 1.54719 1.55490 1.56146 1.56756 1.57471 1.58957 1.59608 1.60774 1.61502 1.62390 1.63859 1.64834 1.65410 1.66970 1.68823 1.69134 1.69981 1.72491 1.73251 1.74306 1.75875 1.76142 1.76579 1.78602 1.78706 1.78798 1.80576 1.82453 1.82854 1.84242 1.85156 1.87656 1.89710 2.02286 2.02687 2.03302 2.03536 2.03778 2.03972 2.16800 2.18537 2.18861 2.22278 2.22848 2.25131 2.26735 2.28043 2.29796 2.30472 2.31006 2.31547 2.33461 2.34989 2.36108 2.37436 2.37677 2.39068 2.40206 2.41823 2.43665 2.45495 2.47790 2.49999 2.50886 2.51628 2.52876 2.55270 2.62032 2.62516 2.64387 2.64873 2.66844 2.67035 2.69600 2.70412 2.71210 2.72032 2.73676 2.74064 2.76229 2.76895 2.79380 2.82033 2.82565 2.84358 2.87095 2.88132 2.88951 2.90133 3.05386 3.06621 3.06757 3.07340 3.07737 3.09045 3.10354 3.10803 3.11692 3.11921 3.12060 3.12801 3.13283 3.13792 3.14211 3.14355 3.14522 3.15285 3.15498 3.15746 3.16863 3.18338 3.18577 3.19843 3.20192 3.21022 3.21697 3.22279 3.29934 3.30118 3.30613 3.31302 3.31706 3.32013 3.32989 3.33947 3.34212 3.35167 3.35411 3.36649 3.38284 3.39865 3.65450 3.66994 3.68005 3.69579 3.70943 3.71753 3.74503 3.74593 3.74945 3.75525 3.76521 3.76876 3.77420 3.78832 3.89198 3.89377 3.89926 3.90224 3.91109 3.91611 3.92206 3.93259 3.93791 3.94155 3.95483 3.96246 3.98352 3.99211 4.98241 4.99614 5.00225 5.00772 5.01254 5.02140 5.02789 5.03062 5.03168 5.04031 5.04971 5.08052 5.11970 5.15141 5.37943 5.39275 5.39867 5.40128 5.41342 5.41960 5.44702 5.45680 5.45845 5.48046 5.49412 5.49970 5.52161 5.55966 5.64110 5.65171 5.66054 5.66432 5.67140 5.67855 5.68216 5.68371 5.68404 5.71121 5.73722 5.74830 5.75885 5.78158 49.88245 49.89503 49.90217 49.90266 49.90850 49.91687 49.92612 49.93011 49.93756 49.94462 49.95456 49.95728 49.96236 49.97746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.786115 0.373012 0.337265 -0.760173 0.309782 -0.770502 0.306169 0.388575 0.405292 -0.739246 0.375399 -0.627909 0.336904 -0.646323 0.332131 0.372735 -0.656079 0.343547 0.354025 -0.770033 0.407740 0.313344 -0.770515 0.292240 0.433467 -0.693776 0.399023 0.274968 -0.704316 0.374728 0.367186 -0.645700 0.347615 0.351293 -0.745055 0.314250 0.379604 -0.813739 0.388525 0.420538 0.451027 0.379099 -0.00000 6.10557235e-01 -2.78319521e-01 3.34138848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5519 -0.7074 0.8493 1.9053 -90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237 -2.0654 1.6941 0.3713 -2.3522 -1.9871 2.7237 22.3908 74.6343 4.4894 33.2496 -18.8142 -4.4583 -30.8372 -57.4320 25.5871 -2.5600 -3348.8987 -1565.8741 -1259.7241 -78.0428 -211.9235 -50.2634 54.2271 138.6866 -19.3575 -622.5124 -625.2994 -443.3326 75.9603 -36.1855 -10.2845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.6965465 5.716E-9 1.015E-5 -1.4924341,2.6797431,-1.187309,-2.2254924,0.1383778,-0.9851411 C01 [X(H28O14)] 0.4974976 0.0524928 0.5582394 0.000002725 0.000001203 -0.000004073 -0.000006700 0.000008807 -0.000008049 -0.000006918 -0.000007172 0.000001900 -0.000010855 0.000001407 0.000008530 0.000012970 -0.000001130 -0.000005074 0.000013250 0.000004862 -0.000005078 -0.000012369 -0.000005335 -0.000002874 -0.000010298 0.000001727 0.000008295 -0.000012378 -0.000001046 -0.000006448 -0.000005320 -0.000005259 0.000005035 0.000003858 0.000000395 0.000001515 -0.000002062 -0.000003607 0.000016300 0.000004200 0.000013235 -0.000009423 -0.000000700 -0.000004481 -0.000014603 0.000006703 0.000001708 0.000021967 -0.000004770 0.000000802 0.000006441 0.000024531 -0.000003295 0.000003065 -0.000013874 0.000013181 -0.000001174 -0.000007931 -0.000008248 -0.000015109 0.000021229 0.000000992 -0.000019740 -0.000007956 0.000002494 -0.000007669 -0.000013323 -0.000004039 0.000008126 0.000012821 0.000030954 0.000011051 -0.000000521 -0.000002842 -0.000007135 -0.000019053 -0.000017052 0.000002061 0.000008785 0.000014018 0.000016167 -0.000006331 -0.000005664 0.000005428 0.000001429 -0.000009060 -0.000003659 0.000017884 0.000009351 -0.000002937 0.000003051 -0.000000721 0.000007473 -0.000005971 -0.000002175 0.000009231 0.000029637 0.000013448 -0.000019037 -0.000019727 -0.000005121 0.000005151 0.000005613 -0.000022461 -0.000002549 0.000006059 -0.000001577 -0.000006602 0.000001309 -0.000005215 0.000001817 -0.000016962 -0.000008780 0.000008237 0.000005567 -0.000002837 -0.000000313 0.000004847 0.000000407 0.000003380 0.000003108 0.000010197 -0.000004663 -0.000013810 0.000001866 -0.000020616 0.000008252 -0.000003942 0.000015656 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1534,-1.028,-1.1357;1.5653,-1.846,1.4391;1.9086,-1.0827,-1.7135;-2.2517,-2.3937,-1.3942;-2.4911,-3.2355,-1.7922;1.0633,.8652,2.876;1.2004,1.0243,3.8146;-2.2654,-2.5117,-.4047;1.9358,1.0308,2.417;.6398,-1.553,1.5412;.6918,-.7589,2.1106;2.874,-.9412,-1.6556;2.9728,.0273,-1.6584;3.2992,1.0374,1.4993;3.5125,.1005,1.3355;3.1642,1.4317,.6163;-3.5302,.1598,-1.4726;-3.203,-.7421,-1.6337;-3.4957,.2584,-.5027;3.3608,-1.7221,.8224;3.2653,-1.5259,-.1524;4.0598,-2.3762,.9151;-3.1134,.2969,1.3336;-3.801,.62,1.9236;-2.3495,.9416,1.4009;-2.1203,2.0762,-2.743;-2.7059,1.3963,-2.3261;-2.6777,2.8284,-2.9579;-1.06,1.9361,1.3869;-.3344,1.6645,1.9787;-.6661,1.9638,.4897;-2.1062,-2.3176,1.2511;-1.1714,-2.2442,1.5097;-2.4961,-1.4389,1.4299;2.6992,1.8741,-1.1341;3.093,2.6221,-1.5929;1.7145,1.967,-1.2171;.035,1.6945,-1.1667;-.0043,.7116,-1.228;-.625,-1.5397,-1.4323;-.6569,2.0104,-1.7933;.2464,-1.215,-.1755; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF2 gas EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1534,-1.028,-1.1357;1.5653,-1.846,1.4391;1.9086,-1.0827,-1.7135;-2.2517,-2.3937,-1.3942;-2.4911,-3.2355,-1.7922;1.0633,.8652,2.876;1.2004,1.0243,3.8146;-2.2654,-2.5117,-.4047;1.9358,1.0308,2.417;.6398,-1.553,1.5412;.6918,-.7589,2.1106;2.874,-.9412,-1.6556;2.9728,.0273,-1.6584;3.2992,1.0374,1.4993;3.5125,.1005,1.3355;3.1642,1.4317,.6163;-3.5302,.1598,-1.4726;-3.203,-.7421,-1.6337;-3.4957,.2584,-.5027;3.3608,-1.7221,.8224;3.2653,-1.5259,-.1524;4.0598,-2.3762,.9151;-3.1134,.2969,1.3336;-3.801,.62,1.9236;-2.3495,.9416,1.4009;-2.1203,2.0762,-2.743;-2.7059,1.3963,-2.3261;-2.6777,2.8284,-2.9579;-1.06,1.9361,1.3869;-.3344,1.6645,1.9787;-.6661,1.9638,.4897;-2.1062,-2.3176,1.2511;-1.1714,-2.2442,1.5097;-2.4961,-1.4389,1.4299;2.6992,1.8741,-1.1341;3.093,2.6221,-1.5929;1.7145,1.967,-1.2171;.035,1.6945,-1.1667;-.0043,.7116,-1.228;-.625,-1.5397,-1.4323;-.6569,2.0104,-1.7933;.2464,-1.215,-.1755; Optimization 14H2O CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8487 1.7492 0.9776 0.9827 0.9761 1.9025 0.9774 0.9615 0.9966 1.8376 0.9618 0.9997 1.8335 1.8433 1.6747 1.6434 0.9785 1.7933 0.9736 1.6597 1.9392 0.9747 0.9764 1.8996 1.8644 0.9728 0.9755 1.7137 1.8761 0.9989 0.9618 0.962 1.0018 1.8448 1.6285 0.9895 0.9605 1.7458 0.9749 0.9803 1.8187 0.9727 0.9779 0.9618 0.9925 1.7023 0.9856 0.9855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 95.6547 130.2167 102.117 115.644 104.4324 105.7986 155.3886 156.2002 107.6939 128.2217 95.0387 107.2377 125.6488 120.7573 97.5745 111.4969 91.5607 104.7187 99.4682 114.5625 104.1303 103.6252 109.214 158.8025 105.7579 113.0706 105.4507 161.8334 104.2698 115.1315 113.9047 92.8818 103.8229 127.6155 94.744 124.6412 107.2897 117.4867 103.5547 95.7357 106.7234 121.546 110.2949 106.7951 103.9417 129.6151 114.4534 110.0744 105.3325 111.2884 104.3013 105.4687 89.5769 123.6336 101.9194 122.0245 110.3733 107.0729 112.5578 100.8909 105.1271 101.3733 128.5027 104.6059 160.3524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 1 1 13 8 1 4 1 1 1 2 1 2 6 4 8 1 1 13 8 1 4 1 1 1 2 1 2 6 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.6821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2347 166.6315 168.9858 169.3194 174.1644 175.2927 172.7125 168.8978 171.8676 167.5038 164.3176 171.7392 161.6248 186.3407 171.4953 185.4026 178.4421 183.8511 181.2295 191.9123 178.2241 183.2932 177.9524 173.8959 186.9182 183.0501 174.432 184.1216 176.4662 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 40 40 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 33 34 33 34 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 69.2973 -159.9157 -36.809 -13.3267 96.453 -111.2173 -1.4376 124.1548 -126.0655 -130.8399 -16.6698 119.1148 88.1459 -157.6841 -21.8995 -27.5962 86.5738 -137.6416 151.2646 -85.4329 29.601 -68.8484 49.8066 46.5108 -49.0939 -174.2619 -66.5861 47.6321 108.6852 -140.7822 -23.6358 86.8968 -139.0371 -21.7916 -83.3804 173.0355 31.9812 -71.603 143.6191 40.0349 103.5449 -143.8614 -25.8401 86.7535 -117.7741 -5.1805 -90.1543 153.0239 140.0219 23.2001 42.7205 -74.1014 52.5775 -57.6034 -11.193 -103.9735 127.6512 97.2595 4.479 -123.8963 55.1555 -175.6462 -55.5924 53.7749 -66.2534 -107.7028 122.3508 -6.2786 3.3349 -126.6115 104.7591 -37.7331 66.4028 -178.7739 -132.5213 109.2327 -2.3039 105.2046 -13.0413 -124.578 149.9609 -71.302 -91.8735 46.8635 -137.7718 -20.4291 97.5239 -145.1334 -37.7099 79.6328 3.8647 117.9105 129.9683 -115.9859 -101.0259 13.0199 -56.4576 157.9582 45.5862 66.279 -79.3052 168.3228 -151.0352 -45.1747 62.4101 -30.3528 75.5077 -176.9076 116.5285 12.2724 -104.5452 25.9035 -78.3526 164.8298 -112.072 143.6719 26.8543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00055 0.00060 0.00066 0.00091 0.00107 0.00123 0.00177 0.00181 0.00218 0.00229 0.00276 0.00286 0.00320 0.00332 0.00339 0.00378 0.00419 0.00439 0.00466 0.00517 0.00546 0.00553 0.00573 0.00609 0.00666 0.00680 0.00698 0.00725 0.00741 0.00784 0.00869 0.00887 0.00905 0.00958 0.00996 0.01029 0.01032 0.01096 0.01141 0.01156 0.01187 0.01215 0.01240 0.01316 0.01343 0.01356 0.01381 0.01436 0.01466 0.01489 0.01527 0.01533 0.01614 0.01637 0.01674 0.01731 0.01838 0.01896 0.01944 0.01963 0.01993 0.02086 0.02140 0.02243 0.02275 0.02439 0.02527 0.02633 0.02654 0.02772 0.02843 0.02994 0.03125 0.03500 0.03851 0.03899 0.03958 0.03998 0.04112 0.04358 0.04671 0.04993 0.05317 0.05710 0.05822 0.06271 0.07511 0.07605 0.09931 0.12183 0.18198 0.32137 0.33167 0.35423 0.39029 0.39472 0.40692 0.41511 0.41989 0.42773 0.43547 0.44076 0.44690 0.45061 0.46038 0.46978 0.47775 0.47972 0.48122 0.48419 0.48477 0.48953 0.49034 0.53999 0.54078 0.54084 0.54095 0.54249 0.54483 Angle between quadratic step and forces= 65.68 degrees. 1 2 0.00077898 0.00000094 0.00000165 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D117 3.49346 3.30549 1.84739 1.85704 1.84462 3.59527 1.84706 1.81688 1.88322 3.47258 1.81752 1.88910 3.46481 3.48332 3.16476 3.10564 1.84911 3.38893 1.83977 3.13642 3.66452 1.84201 1.84512 3.58964 3.52329 1.83839 1.84339 3.23847 3.54533 1.88761 1.81745 1.81783 1.89317 3.48615 3.07744 1.86980 1.81515 3.29915 1.84232 1.85252 3.43680 1.83806 1.84788 1.81753 1.87552 3.21683 1.86247 1.86224 1.66949 2.27271 1.78228 2.01837 1.82269 1.84653 2.71204 2.72621 1.87961 2.23789 1.65874 1.87165 2.19299 2.10761 1.70300 1.94599 1.59804 1.82769 1.73605 1.99949 1.81742 1.80860 1.90614 2.77163 1.84582 1.97345 1.84046 2.82453 1.81985 2.00942 1.98801 1.62109 1.81205 2.22731 1.65359 2.17540 1.87256 2.05053 1.80737 1.67090 1.86267 2.12138 1.92501 1.86393 1.81413 2.26221 1.99759 1.92116 1.83840 1.94235 1.82040 1.84078 1.56341 2.15781 1.77883 2.12973 1.92638 1.86877 1.96450 1.76088 1.83481 1.76930 2.24279 1.82572 2.79868 2.92660 2.97116 2.90827 2.94936 2.95518 3.03974 3.05944 3.01440 2.94782 2.99966 2.92349 2.86788 2.99741 2.82089 3.25226 2.99316 3.23589 3.11440 3.20881 3.16305 3.34950 3.11060 3.19907 3.10586 3.03506 3.26234 3.19483 3.04441 3.21353 3.07992 1.20947 -2.79106 -0.64244 -0.23259 1.68342 -1.94111 -0.02509 2.16691 -2.20026 -2.28359 -0.29094 2.07894 1.53844 -2.75211 -0.38222 -0.48164 1.51100 -2.40230 2.64006 -1.49109 0.51664 -1.20163 0.86929 0.81177 -0.85685 -3.04144 -1.16215 0.83134 1.89691 -2.45711 -0.41252 1.51664 -2.42665 -0.38034 -1.45526 3.02004 0.55818 -1.24971 2.50663 0.69874 1.80720 -2.51086 -0.45100 1.51413 -2.05555 -0.09042 -1.57349 2.67077 2.44384 0.40492 0.74561 -1.29331 0.91765 -1.00537 -0.19536 -1.81468 2.22793 1.69750 0.07817 -2.16240 0.96265 -3.06560 -0.97027 0.93855 -1.15634 -1.87977 2.13542 -0.10958 0.05821 -2.20979 1.82839 -0.65857 1.15895 -3.12019 -2.31293 1.90647 -0.04021 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-0.65729 1.39014 0.06723 2.05859 2.26699 -2.02484 -1.76392 0.22744 -0.98570 2.75540 0.79511 1.15843 -1.38366 2.93924 -2.63517 -0.78830 1.08943 -0.52957 1.31730 -3.08815 2.03416 0.21489 -1.82336 0.45201 -1.36725 2.87768 -1.95550 2.50842 0.47017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.005061 0.000779 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.018236e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1297.0283662254 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449482282 0.000000 3.048402 0.000000 1.848660 3.261848 0.000000 2.777805 4.785128 4.373628 0.000000 3.506727 5.369077 4.898775 0.961453 0.000000 4.528433 3.109253 5.056938 6.312256 7.158373 0.000000 5.460257 3.743635 5.958271 7.122601 7.950461 0.961790 0.000000 2.930220 4.303223 4.601873 0.996555 1.581117 5.766061 6.505250 0.000000 4.476306 3.060919 4.639847 6.617154 7.450870 0.999666 1.579307 6.177464 0.000000 2.770976 0.976133 3.524783 4.205262 4.872905 2.794441 3.482125 3.625778 3.020316 0.000000 3.301660 1.547795 4.026038 4.860058 5.612152 1.833500 2.518390 4.259613 2.200968 0.978506 0.000000 2.771177 3.479748 0.977421 5.333911 5.836657 5.203568 6.048722 5.517655 4.621089 3.947820 4.356501 0.000000 3.055511 3.883959 1.538766 5.764256 6.365403 4.990894 5.838570 5.954608 4.323273 4.263532 4.475066 0.973566 0.000000 4.594088 3.365095 4.092783 7.138412 7.913227 2.631328 3.124953 6.869217 1.643434 3.712683 3.224687 3.748224 3.331357 0.000000 4.320279 2.755242 3.642696 6.848279 7.546889 2.992770 3.513579 6.575491 2.126286 3.320991 3.048917 3.231047 3.043049 0.974749 0.000000 4.264369 3.738517 3.650586 6.928725 7.717885 3.136960 3.775054 6.787719 2.216265 4.016960 3.625451 3.297941 2.680146 0.976396 1.552607 0.000000 3.884965 6.202065 5.584080 2.856718 3.565078 6.364614 7.147055 3.142704 6.764902 5.422686 5.613222 6.500675 6.506985 7.499498 7.582153 7.127102 0.000000 3.405161 5.779109 5.123562 1.920949 2.597868 6.412704 7.224579 2.349628 6.779247 5.050248 5.402737 6.080294 6.223627 7.433773 7.390885 7.094302 0.972835 0.000000 3.920640 5.814931 5.698321 3.061992 3.857376 5.706910 6.424910 3.032572 6.214666 4.955945 5.039790 6.583380 6.574994 7.126379 7.247047 6.854393 0.975481 1.538115 0.000000 3.821498 1.902537 2.991418 6.071643 6.585719 4.023741 4.600421 5.812417 3.485961 2.819453 3.116254 2.643332 3.060287 2.842015 1.899558 3.166635 7.502977 7.076515 7.258830 0.000000 3.301399 2.350639 2.115262 5.721291 6.224855 4.442667 5.148218 5.623622 3.860756 3.124477 3.511730 1.659722 2.183128 3.049504 2.218091 3.057461 7.124855 6.681948 7.001295 0.998880 0.000000 4.613443 2.603507 3.634626 6.720760 7.140221 4.830218 5.305354 6.462917 4.286543 3.572970 3.922797 3.173943 3.685290 3.545766 2.571039 3.923165 8.351074 7.868646 8.126336 0.961752 1.579165 0.000000 4.304055 5.147190 6.033930 3.927182 4.757736 4.488512 5.029235 3.410151 5.215946 4.189486 4.024655 6.805626 6.787213 6.457271 6.628833 6.419466 2.840301 3.145243 1.876106 6.800988 6.798436 7.666518 0.000000 5.264321 5.925691 6.980516 4.742410 5.512536 4.962790 5.362275 4.193641 5.772635 4.958770 4.703406 7.733292 7.685504 7.125110 7.355570 7.133155 3.437926 3.855823 2.472055 7.615176 7.671260 8.472750 0.961956 0.000000 4.071685 4.806058 5.650558 4.352753 5.259705 3.718745 4.293549 3.897784 4.404983 3.896000 3.555968 6.338132 6.206626 5.650330 5.922446 5.590723 3.203496 3.573849 2.324747 6.327580 6.326738 7.233484 1.001824 1.575954 0.000000 4.170050 6.816031 5.222128 4.670816 5.408859 6.570819 7.425372 5.151436 6.646068 6.256528 6.285167 5.935493 5.595904 6.960422 7.229597 6.294958 2.697108 3.216491 3.196103 7.561909 6.977939 8.449840 4.557514 5.169421 4.302577 0.000000 3.933145 6.552302 5.273898 3.929204 4.667408 6.445980 7.287343 4.376959 6.646423 5.903215 5.989410 6.086722 5.879401 7.129034 7.331796 6.566317 1.713725 2.302031 2.289808 7.512819 6.994250 8.397123 3.842903 4.456658 3.771505 0.989454 0.000000 5.119298 7.693326 6.154600 5.467785 6.177732 7.203043 8.010067 5.933369 7.307850 7.102428 7.064820 6.835696 6.439159 7.667950 8.012113 6.989519 3.170853 3.844214 3.647173 8.453496 7.883536 9.353178 5.001515 5.474312 4.760989 0.960533 1.565530 0.000000 4.077075 4.604322 5.247728 5.282246 6.237054 2.805843 3.440130 4.944308 3.294753 3.884239 3.294809 5.745624 5.401952 4.452275 4.927525 4.323416 4.175411 4.570530 3.509729 5.765898 5.750088 6.710550 2.627952 3.087644 1.628511 4.266196 4.097159 4.721294 0.000000 4.145812 4.027915 5.119660 5.614403 6.548392 1.843291 2.477106 5.181728 2.397407 3.390140 2.635061 5.503805 5.181386 3.718348 4.202278 3.761710 4.938484 5.202913 4.257745 5.144086 5.261030 6.063673 3.163698 3.620981 2.217416 5.064956 4.922091 5.587105 0.974912 0.000000 3.502073 4.516132 4.556768 5.005046 5.964066 3.145235 3.927056 4.836062 3.369700 3.896027 3.447372 5.057003 4.648196 4.195370 4.652805 3.869145 3.912503 4.273922 3.449592 5.469287 5.295866 6.430469 3.078908 3.699964 2.170020 3.546487 3.522925 4.084074 0.980310 1.554634 0.000000 3.530635 3.706443 5.141195 2.650338 3.201905 4.776674 5.354794 1.674720 5.376646 2.865188 3.316178 5.928320 6.305526 6.366738 6.117555 6.498954 3.947590 3.465113 3.412081 5.516041 5.608012 6.175432 2.803038 3.457502 3.271719 5.937879 5.191196 6.672566 4.382602 4.418810 4.580800 0.000000 3.198822 2.766457 4.607006 3.101939 3.691487 4.065592 4.649840 2.221163 4.604653 1.938883 2.457355 5.299250 5.689561 5.545694 5.240928 5.753870 4.498525 4.032927 3.964200 4.613719 4.792018 5.266595 3.203001 3.910172 3.398342 6.136087 5.506414 6.925242 4.183563 4.024695 4.359181 0.972659 0.000000 3.710913 4.081792 5.422994 2.991110 3.689143 4.479911 5.041671 2.137743 5.168649 3.139968 3.329930 6.213324 6.449493 6.302515 6.203418 6.398462 3.471208 3.220348 2.759496 5.895174 5.975394 6.642571 1.844792 2.487069 2.385159 5.469000 4.710543 6.123309 3.668076 3.821650 3.976277 0.977854 1.552293 0.000000 3.860534 4.663358 3.115069 6.541647 7.313038 4.446931 5.240070 6.664436 3.728837 4.810788 4.635790 2.868555 1.939179 2.827591 3.147465 1.864446 6.469805 6.475359 6.433176 4.147150 3.583899 4.910804 6.508684 7.292151 5.725833 5.084958 5.555508 5.757379 4.526701 4.351612 3.737636 6.808171 6.239524 6.673895 0.000000 4.708933 5.611712 3.891405 7.332375 8.095292 5.213222 5.947777 7.515351 4.466611 5.768228 5.559937 3.570574 2.598373 3.480778 3.887182 2.510583 7.067128 7.138616 7.084273 4.977716 4.394353 5.675183 7.245020 7.993910 6.434918 5.366529 5.972222 5.933543 5.157299 5.041927 4.347608 7.714955 7.175802 7.541016 0.961795 0.000000 3.378512 4.649443 3.095972 5.897318 6.714510 4.288557 5.145001 6.046404 3.759245 4.599350 4.421562 3.161396 2.353815 3.279380 3.637679 2.397829 5.553240 5.629873 5.529590 4.525458 3.967237 5.376832 5.709997 6.488469 4.941855 4.128729 4.593000 4.802496 3.805265 3.808291 2.929261 6.248825 5.787776 6.027939 0.992485 1.571806 0.000000 2.725257 4.654823 3.394421 4.689744 5.574677 4.253074 5.159514 4.854292 4.110481 4.271375 4.146198 3.904565 3.413490 4.265482 4.571135 3.611104 3.893482 4.079182 3.868964 5.166322 4.672749 6.091263 4.256376 5.041782 3.584019 2.697376 2.990886 3.442791 2.788979 3.167176 1.818675 5.150415 4.912353 4.792311 2.670440 3.223941 1.702273 0.000000 1.749192 4.014815 2.667295 3.836798 4.699139 4.243388 5.193928 4.022405 4.141437 3.634796 3.713887 3.346517 3.084931 4.296221 4.394707 3.736235 3.577137 3.536874 3.594586 4.631560 4.105349 5.535753 4.049670 4.935175 3.530423 2.938519 2.995495 3.823652 3.074373 3.361552 2.226268 4.442902 4.194452 4.230545 2.944363 3.657439 2.128565 0.985577 0.000000 0.977597 3.624474 2.589796 1.837608 2.547042 5.215006 6.118578 2.166010 5.289823 3.231405 3.859531 3.556823 3.930791 5.534935 5.241267 5.232997 3.366004 2.706082 3.512599 4.583018 4.095541 5.306400 4.149187 5.100390 4.142265 4.126604 3.707976 5.061754 4.496580 4.689038 3.996304 3.162204 3.074155 3.421021 4.774277 5.583055 4.221058 3.311536 2.344243 0.000000 3.212633 5.500801 4.019372 4.700923 5.557324 5.106169 5.989183 4.996464 5.040610 5.049572 4.972745 4.604117 4.138292 5.238175 5.551701 4.554309 3.432696 3.752947 3.576857 6.075826 5.530068 6.987486 4.329865 5.063026 3.769642 1.745833 2.204392 2.471653 3.206525 3.801534 2.283440 5.486350 5.410700 5.066440 3.422897 3.804761 2.440806 0.985455 1.559589 3.568585 0.000000 0.982702 2.178268 2.268462 3.019118 3.766994 3.782357 4.673900 2.836061 3.823361 1.793345 2.373279 3.028185 3.343008 4.146999 3.831636 4.018098 4.223132 3.774702 4.034983 3.309502 3.035021 4.132818 3.981346 4.914762 3.724847 4.798470 4.489943 5.713210 3.751963 3.642715 3.373353 2.964010 2.430897 3.185667 4.059280 4.983529 3.655901 3.080908 2.209575 1.563491 3.719702 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1306,.0782,-1.5365;1.7985,-2.082,-.5852;1.4498,.6819,-2.2818;-2.5666,-1.0492,-2.2515;-2.9099,-1.4065,-3.0754;1.6982,-1.2153,2.3992;2.045,-1.7302,3.1337;-2.3624,-1.8171,-1.6501;2.4503,-.6597,2.0457;.9267,-2.0729,-.1461;1.1244,-1.8937,.7954;2.4071,.8769,-2.3123;2.5273,1.5811,-1.6508;3.5746,.1674,1.1781;3.7223,-.3559,.3691;3.2563,1.0377,.8704;-3.7652,.6421,-.2859;-3.5052,.1576,-1.0884;-3.513,.0483,.4458;3.414,-1.3188,-1.239;3.1086,-.5206,-1.756;4.0992,-1.7504,-1.7577;-2.7302,-1.1371,1.6713;-3.2607,-1.41,2.4259;-1.9545,-.619,2.0365;-2.6259,3.0765,-.0624;-3.1208,2.2242,-.1499;-3.1979,3.6817,.4163;-.6757,.2771,2.4991;.1563,-.223,2.5884;-.4912,.9702,1.8308;-1.8333,-2.7986,-.4005;-.8629,-2.7946,-.335;-2.1512,-2.3515,.409;2.4243,2.4944,.0568;2.7248,3.3972,.197;1.4486,2.4806,.2381;-.1839,2.0183,.3766;-.2607,1.3564,-.3496;-.9682,-.1894,-1.9637;-.9897,2.5786,.2885;.1693,-.7038,-1.0224; 0.3974978 0.2538692 0.2368513 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.64D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69654652604 -1070.69654653 1 1.067239279162e+03 -5.126814850630e+03 1.691895606945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.19D+01 1.06D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.56D+00 1.64D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.18D-02 1.77D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.36D-05 1.16D-03. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.54D-08 3.14D-05. 77 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 6.49D-11 4.72D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 4.50D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 712 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.957 -0.367 124.287 0.583 -0.309 119.712 148.621 -0.999 147.810 0.237 0.049 145.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13993S Tue Nov 5 00:39:34 2024 -19.14463 -19.14304 -19.14234 -19.13802 -19.13401 -19.13258 -19.12901 -19.12334 -19.12207 -19.12057 -19.11770 -19.11679 -19.11190 -19.10824 -1.04166 -1.03441 -1.03327 -1.03182 -1.02502 -1.02247 -1.01758 -1.01285 -1.00854 -1.00622 -1.00325 -0.99988 -0.99301 -0.99110 -0.56305 -0.56180 -0.55856 -0.55771 -0.54826 -0.54537 -0.54044 -0.53687 -0.53470 -0.53226 -0.52876 -0.52757 -0.52635 -0.51965 -0.46037 -0.44621 -0.44321 -0.42773 -0.42576 -0.42146 -0.40690 -0.40530 -0.39621 -0.39404 -0.38192 -0.37932 -0.37386 -0.35767 -0.34272 -0.34095 -0.33964 -0.33486 -0.33302 -0.33142 -0.33131 -0.32568 -0.32302 -0.31932 -0.31653 -0.31456 -0.31125 -0.30651 -0.01107 0.01322 0.02126 0.02457 0.03620 0.04231 0.06352 0.07327 0.08087 0.08758 0.09406 0.09721 0.10103 0.10482 0.11041 0.11735 0.12379 0.13068 0.13697 0.14125 0.14475 0.14998 0.15172 0.16344 0.16513 0.16827 0.16960 0.17427 0.18318 0.18540 0.18660 0.19296 0.19862 0.20087 0.20766 0.21298 0.21657 0.22287 0.22853 0.23065 0.23244 0.23416 0.23611 0.24165 0.24432 0.24875 0.25311 0.25646 0.25782 0.25994 0.26336 0.26741 0.26994 0.27247 0.27494 0.27966 0.28203 0.28245 0.28890 0.29287 0.29670 0.29805 0.30210 0.30924 0.31446 0.31779 0.32535 0.33439 0.34948 0.35096 0.36666 0.38187 0.40369 0.42755 0.43509 0.43963 0.44387 0.44616 0.45939 0.46962 0.48207 0.49606 0.50193 0.51469 0.52369 0.52817 0.53283 0.54153 0.54980 0.55282 0.56190 0.56332 0.57232 0.57567 0.58320 0.58966 0.59463 0.59753 0.60666 0.61812 0.62022 0.63029 0.64384 0.64669 0.66044 0.66255 0.66635 0.67408 0.68536 0.69319 0.71010 0.71137 0.93248 0.93725 0.94138 0.95675 0.96166 0.96589 0.97327 0.97853 0.98718 0.99437 1.00066 1.00873 1.01311 1.01937 1.02416 1.02710 1.03170 1.03445 1.04133 1.04753 1.05541 1.05715 1.06232 1.06771 1.07050 1.07203 1.08779 1.09201 1.09366 1.09486 1.09869 1.10451 1.10894 1.12080 1.12588 1.13402 1.14961 1.15588 1.16272 1.17039 1.19405 1.20827 1.23731 1.24855 1.25547 1.26648 1.27163 1.28173 1.29069 1.30101 1.30658 1.30855 1.32016 1.32576 1.32944 1.33292 1.34667 1.35797 1.36316 1.37809 1.38371 1.38909 1.39788 1.39968 1.41554 1.42690 1.42983 1.43996 1.44574 1.45764 1.46551 1.47026 1.47652 1.48568 1.49326 1.50868 1.52173 1.52518 1.54343 1.54719 1.55490 1.56146 1.56756 1.57471 1.58957 1.59608 1.60774 1.61502 1.62390 1.63859 1.64834 1.65410 1.66970 1.68823 1.69134 1.69981 1.72491 1.73251 1.74306 1.75875 1.76142 1.76579 1.78602 1.78706 1.78798 1.80576 1.82453 1.82854 1.84242 1.85156 1.87656 1.89710 2.02286 2.02687 2.03302 2.03536 2.03778 2.03972 2.16800 2.18537 2.18861 2.22278 2.22848 2.25131 2.26735 2.28043 2.29796 2.30472 2.31006 2.31547 2.33461 2.34989 2.36108 2.37436 2.37677 2.39068 2.40206 2.41823 2.43665 2.45495 2.47790 2.49999 2.50886 2.51628 2.52876 2.55270 2.62032 2.62516 2.64387 2.64873 2.66844 2.67035 2.69600 2.70412 2.71210 2.72032 2.73676 2.74064 2.76229 2.76895 2.79380 2.82033 2.82565 2.84358 2.87095 2.88132 2.88951 2.90133 3.05386 3.06621 3.06757 3.07340 3.07737 3.09045 3.10354 3.10803 3.11692 3.11921 3.12060 3.12801 3.13283 3.13792 3.14211 3.14355 3.14522 3.15285 3.15498 3.15746 3.16863 3.18338 3.18577 3.19843 3.20192 3.21022 3.21697 3.22279 3.29934 3.30118 3.30613 3.31302 3.31706 3.32013 3.32989 3.33947 3.34212 3.35167 3.35411 3.36649 3.38284 3.39865 3.65450 3.66994 3.68005 3.69579 3.70943 3.71753 3.74503 3.74593 3.74945 3.75525 3.76521 3.76876 3.77420 3.78832 3.89198 3.89377 3.89926 3.90224 3.91109 3.91611 3.92206 3.93259 3.93791 3.94155 3.95483 3.96246 3.98352 3.99211 4.98241 4.99614 5.00225 5.00772 5.01254 5.02140 5.02789 5.03062 5.03168 5.04031 5.04971 5.08052 5.11970 5.15141 5.37943 5.39275 5.39867 5.40128 5.41342 5.41960 5.44702 5.45680 5.45845 5.48046 5.49412 5.49970 5.52161 5.55966 5.64110 5.65171 5.66054 5.66432 5.67140 5.67855 5.68216 5.68371 5.68404 5.71121 5.73722 5.74830 5.75885 5.78158 49.88245 49.89503 49.90217 49.90266 49.90850 49.91687 49.92612 49.93011 49.93756 49.94462 49.95456 49.95728 49.96236 49.97746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.786115 0.373012 0.337264 -0.760173 0.309782 -0.770502 0.306169 0.388575 0.405292 -0.739246 0.375399 -0.627909 0.336904 -0.646322 0.332131 0.372735 -0.656079 0.343548 0.354025 -0.770033 0.407740 0.313344 -0.770515 0.292240 0.433467 -0.693776 0.399023 0.274968 -0.704316 0.374728 0.367186 -0.645700 0.347615 0.351293 -0.745055 0.314250 0.379604 -0.813739 0.388525 0.420538 0.451027 0.379099 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.013522 -0.061815 -0.059042 0.009165 0.046259 0.058544 0.041494 -0.048949 -0.044809 -0.019786 0.037598 0.053208 -0.051201 0.025812 0.00000 6.10557635e-01 -2.78319661e-01 3.34138837e-01 1.31957308e+02 -3.67002837e-01 1.24287050e+02 5.83387080e-01 -3.09108728e-01 1.19712488e+02 -4.0780 -2.8430 -1.1894 -0.0011 -0.0010 -0.0005 41.9640 48.7899 58.0960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9639 48.7895 58.0955 61.3715 66.2853 67.4523 68.7283 74.4449 75.7503 83.1603 84.2515 89.9792 104.2027 113.1739 139.2822 154.1592 167.3299 170.4929 182.9830 184.9058 188.3563 189.2005 202.8798 206.3769 214.4902 222.6584 229.4264 241.8912 253.2553 281.4860 292.8035 297.8390 300.5634 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1297.0283662254 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449482282 0.000000 3.048402 0.000000 1.848660 3.261848 0.000000 2.777805 4.785128 4.373628 0.000000 3.506727 5.369077 4.898775 0.961453 0.000000 4.528433 3.109253 5.056938 6.312256 7.158373 0.000000 5.460257 3.743635 5.958271 7.122601 7.950461 0.961790 0.000000 2.930220 4.303223 4.601873 0.996555 1.581117 5.766061 6.505250 0.000000 4.476306 3.060919 4.639847 6.617154 7.450870 0.999666 1.579307 6.177464 0.000000 2.770976 0.976133 3.524783 4.205262 4.872905 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0.3974978 0.2538692 0.2368513 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.64D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69654652599 -1070.69654653 1 1.067239278819e+03 -5.126814850405e+03 1.691895607062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT116.900S Tue Nov 5 00:39:49 2024 -19.14463 -19.14304 -19.14234 -19.13802 -19.13401 -19.13258 -19.12901 -19.12334 -19.12207 -19.12057 -19.11770 -19.11679 -19.11190 -19.10824 -1.04166 -1.03441 -1.03327 -1.03182 -1.02502 -1.02247 -1.01758 -1.01285 -1.00854 -1.00622 -1.00325 -0.99988 -0.99301 -0.99110 -0.56305 -0.56180 -0.55856 -0.55771 -0.54826 -0.54537 -0.54044 -0.53687 -0.53470 -0.53226 -0.52876 -0.52757 -0.52635 -0.51965 -0.46037 -0.44621 -0.44321 -0.42773 -0.42576 -0.42146 -0.40690 -0.40530 -0.39621 -0.39404 -0.38192 -0.37932 -0.37386 -0.35767 -0.34272 -0.34095 -0.33964 -0.33486 -0.33302 -0.33142 -0.33131 -0.32568 -0.32302 -0.31932 -0.31653 -0.31456 -0.31125 -0.30651 -0.01107 0.01322 0.02126 0.02457 0.03620 0.04231 0.06352 0.07327 0.08087 0.08758 0.09406 0.09721 0.10103 0.10482 0.11041 0.11735 0.12379 0.13068 0.13697 0.14125 0.14475 0.14998 0.15172 0.16344 0.16513 0.16827 0.16960 0.17427 0.18318 0.18540 0.18660 0.19296 0.19862 0.20087 0.20766 0.21298 0.21657 0.22287 0.22853 0.23065 0.23244 0.23416 0.23611 0.24165 0.24432 0.24875 0.25311 0.25646 0.25782 0.25994 0.26336 0.26741 0.26994 0.27247 0.27494 0.27966 0.28203 0.28245 0.28890 0.29287 0.29670 0.29805 0.30210 0.30924 0.31446 0.31779 0.32535 0.33439 0.34948 0.35096 0.36666 0.38187 0.40369 0.42755 0.43509 0.43963 0.44387 0.44616 0.45939 0.46962 0.48207 0.49606 0.50193 0.51469 0.52369 0.52817 0.53283 0.54153 0.54980 0.55282 0.56190 0.56332 0.57232 0.57567 0.58320 0.58966 0.59463 0.59753 0.60666 0.61812 0.62022 0.63029 0.64384 0.64669 0.66044 0.66255 0.66635 0.67408 0.68536 0.69319 0.71010 0.71137 0.93248 0.93725 0.94138 0.95675 0.96166 0.96589 0.97327 0.97853 0.98718 0.99437 1.00066 1.00873 1.01311 1.01937 1.02416 1.02710 1.03170 1.03445 1.04133 1.04753 1.05541 1.05715 1.06232 1.06771 1.07050 1.07203 1.08779 1.09201 1.09366 1.09486 1.09869 1.10451 1.10894 1.12080 1.12588 1.13402 1.14961 1.15588 1.16272 1.17039 1.19405 1.20827 1.23731 1.24855 1.25547 1.26648 1.27163 1.28173 1.29069 1.30101 1.30658 1.30855 1.32016 1.32576 1.32944 1.33292 1.34667 1.35797 1.36316 1.37809 1.38371 1.38909 1.39788 1.39968 1.41554 1.42690 1.42983 1.43996 1.44574 1.45764 1.46551 1.47026 1.47652 1.48568 1.49326 1.50868 1.52173 1.52518 1.54343 1.54719 1.55490 1.56146 1.56756 1.57471 1.58957 1.59608 1.60774 1.61502 1.62390 1.63859 1.64834 1.65410 1.66970 1.68823 1.69134 1.69981 1.72491 1.73251 1.74306 1.75875 1.76142 1.76579 1.78602 1.78706 1.78798 1.80576 1.82453 1.82854 1.84242 1.85156 1.87656 1.89710 2.02286 2.02687 2.03302 2.03536 2.03778 2.03972 2.16800 2.18537 2.18861 2.22278 2.22848 2.25131 2.26735 2.28043 2.29796 2.30472 2.31006 2.31547 2.33461 2.34989 2.36108 2.37436 2.37677 2.39068 2.40206 2.41823 2.43665 2.45495 2.47790 2.49999 2.50886 2.51628 2.52876 2.55270 2.62032 2.62516 2.64387 2.64873 2.66844 2.67035 2.69600 2.70412 2.71210 2.72032 2.73676 2.74064 2.76229 2.76895 2.79380 2.82033 2.82565 2.84358 2.87095 2.88132 2.88951 2.90133 3.05386 3.06621 3.06757 3.07340 3.07737 3.09045 3.10354 3.10803 3.11692 3.11921 3.12060 3.12801 3.13283 3.13792 3.14211 3.14355 3.14522 3.15285 3.15498 3.15746 3.16863 3.18338 3.18577 3.19843 3.20192 3.21022 3.21697 3.22279 3.29934 3.30118 3.30613 3.31302 3.31706 3.32013 3.32989 3.33947 3.34212 3.35167 3.35411 3.36649 3.38284 3.39865 3.65450 3.66994 3.68005 3.69579 3.70943 3.71753 3.74503 3.74593 3.74945 3.75525 3.76521 3.76876 3.77420 3.78832 3.89198 3.89377 3.89926 3.90224 3.91109 3.91611 3.92206 3.93259 3.93791 3.94155 3.95483 3.96246 3.98352 3.99211 4.98241 4.99614 5.00225 5.00772 5.01254 5.02140 5.02789 5.03062 5.03168 5.04031 5.04971 5.08052 5.11970 5.15141 5.37943 5.39275 5.39867 5.40128 5.41342 5.41960 5.44702 5.45680 5.45845 5.48046 5.49412 5.49970 5.52161 5.55966 5.64110 5.65171 5.66054 5.66432 5.67140 5.67855 5.68216 5.68371 5.68404 5.71121 5.73722 5.74830 5.75885 5.78158 49.88245 49.89503 49.90217 49.90266 49.90850 49.91687 49.92612 49.93011 49.93756 49.94462 49.95456 49.95728 49.96236 49.97746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.786115 0.373012 0.337265 -0.760173 0.309782 -0.770502 0.306169 0.388575 0.405292 -0.739246 0.375399 -0.627909 0.336904 -0.646323 0.332131 0.372736 -0.656079 0.343547 0.354025 -0.770033 0.407740 0.313344 -0.770516 0.292240 0.433467 -0.693776 0.399023 0.274968 -0.704316 0.374728 0.367186 -0.645700 0.347615 0.351293 -0.745055 0.314250 0.379604 -0.813739 0.388525 0.420538 0.451027 0.379099 -0.00000 1.5519 -0.7074 0.8493 1.9053 -90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237 -2.0654 1.6941 0.3713 -2.3522 -1.9871 2.7237 22.3907 74.6343 4.4894 33.2496 -18.8142 -4.4583 -30.8372 -57.4320 25.5871 -2.5600 -3348.8988 -1565.8741 -1259.7241 -78.0428 -211.9235 -50.2634 54.2271 138.6866 -19.3575 -622.5124 -625.2995 -443.3326 75.9603 -36.1855 -10.2845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6965465 RMSD=1.851e-09 Dipole=0.4974974,0.0524928,0.5582397 Quadrupole=-1.492433,2.6797432,-1.1873101,-2.2254924,0.1383787,-0.9851415 PG=C01 [X(H28O14)] 0 0.1533633749 -1.0280455664 -1.1357416916 0 1.565322418 -1.8460285006 1.439142249 0 1.9085689825 -1.0827122533 -1.7135047146 0 -2.2517180637 -2.3936925122 -1.394180228 0 -2.4911206913 -3.2355091623 -1.7922040355 0 1.0633206753 0.865210378 2.8760242809 0 1.2004225983 1.0243091685 3.8146035499 0 -2.2654425274 -2.5116871792 -0.4047307201 0 1.9357799666 1.0307518724 2.416956299 0 0.6398160367 -1.553016227 1.5412116238 0 0.6918054517 -0.758918747 2.1105806438 0 2.8739570317 -0.9412021632 -1.6555965428 0 2.9727910309 0.0273297211 -1.658388821 0 3.2991585611 1.0373818252 1.4993345361 0 3.5125463445 0.1004913846 1.3355145348 0 3.1641561982 1.4316604034 0.6163462598 0 -3.5301922061 0.1597746302 -1.4725746006 0 -3.2030374702 -0.7421251636 -1.6336801726 0 -3.4957136695 0.258389904 -0.5027033976 0 3.3608394903 -1.7221386532 0.8223635954 0 3.2653416015 -1.5258554532 -0.1523747261 0 4.0598251085 -2.376194007 0.9150899476 0 -3.1133758282 0.2969167801 1.333626543 0 -3.8010484121 0.6199715896 1.9236282483 0 -2.3495023803 0.941600937 1.4009432485 0 -2.1203300448 2.0761982165 -2.7430087636 0 -2.7059000137 1.3962911741 -2.3260512447 0 -2.6777137652 2.8283799438 -2.9578819587 0 -1.0600143945 1.9361226048 1.3869470582 0 -0.3344347465 1.6645071379 1.9787354445 0 -0.6661301559 1.9637717815 0.4896737748 0 -2.1061828167 -2.317613655 1.2510650719 0 -1.1714274691 -2.2441543568 1.5097203822 0 -2.4961013294 -1.4388728523 1.429883743 0 2.6991576903 1.8741349789 -1.1341254226 0 3.0930094576 2.6220943788 -1.5929140002 0 1.7145201542 1.9670359738 -1.217096475 0 0.0349677495 1.6944622492 -1.1666812069 0 -0.0043459827 0.7115792825 -1.227976764 0 -0.6250264759 -1.5397467656 -1.4323339854 0 -0.6569085963 2.0103952217 -1.7932714669 0 0.2463729042 -1.2149737184 -0.1754764028 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1534,-1.028,-1.1357;1.5653,-1.846,1.4391;1.9086,-1.0827,-1.7135;-2.2517,-2.3937,-1.3942;-2.4911,-3.2355,-1.7922;1.0633,.8652,2.876;1.2004,1.0243,3.8146;-2.2654,-2.5117,-.4047;1.9358,1.0308,2.417;.6398,-1.553,1.5412;.6918,-.7589,2.1106;2.874,-.9412,-1.6556;2.9728,.0273,-1.6584;3.2992,1.0374,1.4993;3.5125,.1005,1.3355;3.1642,1.4317,.6163;-3.5302,.1598,-1.4726;-3.203,-.7421,-1.6337;-3.4957,.2584,-.5027;3.3608,-1.7221,.8224;3.2653,-1.5259,-.1524;4.0598,-2.3762,.9151;-3.1134,.2969,1.3336;-3.801,.62,1.9236;-2.3495,.9416,1.4009;-2.1203,2.0762,-2.743;-2.7059,1.3963,-2.3261;-2.6777,2.8284,-2.9579;-1.06,1.9361,1.3869;-.3344,1.6645,1.9787;-.6661,1.9638,.4897;-2.1062,-2.3176,1.2511;-1.1714,-2.2442,1.5097;-2.4961,-1.4389,1.4299;2.6992,1.8741,-1.1341;3.093,2.6221,-1.5929;1.7145,1.967,-1.2171;.035,1.6945,-1.1667;-.0043,.7116,-1.228;-.625,-1.5397,-1.4323;-.6569,2.0104,-1.7933;.2464,-1.215,-.1755; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1297.0283662254 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449482282 0.000000 3.048402 0.000000 1.848660 3.261848 0.000000 2.777805 4.785128 4.373628 0.000000 3.506727 5.369077 4.898775 0.961453 0.000000 4.528433 3.109253 5.056938 6.312256 7.158373 0.000000 5.460257 3.743635 5.958271 7.122601 7.950461 0.961790 0.000000 2.930220 4.303223 4.601873 0.996555 1.581117 5.766061 6.505250 0.000000 4.476306 3.060919 4.639847 6.617154 7.450870 0.999666 1.579307 6.177464 0.000000 2.770976 0.976133 3.524783 4.205262 4.872905 2.794441 3.482125 3.625778 3.020316 0.000000 3.301660 1.547795 4.026038 4.860058 5.612152 1.833500 2.518390 4.259613 2.200968 0.978506 0.000000 2.771177 3.479748 0.977421 5.333911 5.836657 5.203568 6.048722 5.517655 4.621089 3.947820 4.356501 0.000000 3.055511 3.883959 1.538766 5.764256 6.365403 4.990894 5.838570 5.954608 4.323273 4.263532 4.475066 0.973566 0.000000 4.594088 3.365095 4.092783 7.138412 7.913227 2.631328 3.124953 6.869217 1.643434 3.712683 3.224687 3.748224 3.331357 0.000000 4.320279 2.755242 3.642696 6.848279 7.546889 2.992770 3.513579 6.575491 2.126286 3.320991 3.048917 3.231047 3.043049 0.974749 0.000000 4.264369 3.738517 3.650586 6.928725 7.717885 3.136960 3.775054 6.787719 2.216265 4.016960 3.625451 3.297941 2.680146 0.976396 1.552607 0.000000 3.884965 6.202065 5.584080 2.856718 3.565078 6.364614 7.147055 3.142704 6.764902 5.422686 5.613222 6.500675 6.506985 7.499498 7.582153 7.127102 0.000000 3.405161 5.779109 5.123562 1.920949 2.597868 6.412704 7.224579 2.349628 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1306,.0782,-1.5365;1.7985,-2.082,-.5852;1.4498,.6819,-2.2818;-2.5666,-1.0492,-2.2515;-2.9099,-1.4065,-3.0754;1.6982,-1.2153,2.3992;2.045,-1.7302,3.1337;-2.3624,-1.8171,-1.6501;2.4503,-.6597,2.0457;.9267,-2.0729,-.1461;1.1244,-1.8937,.7954;2.4071,.8769,-2.3123;2.5273,1.5811,-1.6508;3.5746,.1674,1.1781;3.7223,-.3559,.3691;3.2563,1.0377,.8704;-3.7652,.6421,-.2859;-3.5052,.1576,-1.0884;-3.513,.0483,.4458;3.414,-1.3188,-1.239;3.1086,-.5206,-1.756;4.0992,-1.7504,-1.7577;-2.7302,-1.1371,1.6713;-3.2607,-1.41,2.4259;-1.9545,-.619,2.0365;-2.6259,3.0765,-.0624;-3.1208,2.2242,-.1499;-3.1979,3.6817,.4163;-.6757,.2771,2.4991;.1563,-.223,2.5884;-.4912,.9702,1.8308;-1.8333,-2.7986,-.4005;-.8629,-2.7946,-.335;-2.1512,-2.3515,.409;2.4243,2.4944,.0568;2.7248,3.3972,.197;1.4486,2.4806,.2381;-.1839,2.0183,.3766;-.2607,1.3564,-.3496;-.9682,-.1894,-1.9637;-.9897,2.5786,.2885;.1693,-.7038,-1.0224; 0.3974978 0.2538692 0.2368513 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.64D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69654652599 -1070.69654653 1 1.067239278819e+03 -5.126814850405e+03 1.691895607062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.786115 0.373012 0.337265 -0.760173 0.309782 -0.770502 0.306169 0.388575 0.405292 -0.739246 0.375399 -0.627909 0.336904 -0.646323 0.332131 0.372736 -0.656079 0.343547 0.354025 -0.770033 0.407740 0.313344 -0.770516 0.292240 0.433467 -0.693776 0.399023 0.274968 -0.704316 0.374728 0.367186 -0.645700 0.347615 0.351293 -0.745055 0.314250 0.379604 -0.813739 0.388525 0.420538 0.451027 0.379099 -0.00000 1.5519 -0.7074 0.8493 1.9053 -90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237 -2.0654 1.6941 0.3713 -2.3522 -1.9871 2.7237 22.3907 74.6343 4.4894 33.2496 -18.8142 -4.4583 -30.8372 -57.4320 25.5871 -2.5600 -3348.8988 -1565.8741 -1259.7241 -78.0428 -211.9235 -50.2634 54.2271 138.6866 -19.3575 -622.5124 -625.2995 -443.3326 75.9603 -36.1855 -10.2845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6965465 RMSD=1.851e-09 Dipole=0.4974974,0.0524928,0.5582397 Quadrupole=-1.492433,2.6797432,-1.1873101,-2.2254924,0.1383787,-0.9851415 PG=C01 [X(H28O14)] 0 0.1533633749 -1.0280455664 -1.1357416916 0 1.565322418 -1.8460285006 1.439142249 0 1.9085689825 -1.0827122533 -1.7135047146 0 -2.2517180637 -2.3936925122 -1.394180228 0 -2.4911206913 -3.2355091623 -1.7922040355 0 1.0633206753 0.865210378 2.8760242809 0 1.2004225983 1.0243091685 3.8146035499 0 -2.2654425274 -2.5116871792 -0.4047307201 0 1.9357799666 1.0307518724 2.416956299 0 0.6398160367 -1.553016227 1.5412116238 0 0.6918054517 -0.758918747 2.1105806438 0 2.8739570317 -0.9412021632 -1.6555965428 0 2.9727910309 0.0273297211 -1.658388821 0 3.2991585611 1.0373818252 1.4993345361 0 3.5125463445 0.1004913846 1.3355145348 0 3.1641561982 1.4316604034 0.6163462598 0 -3.5301922061 0.1597746302 -1.4725746006 0 -3.2030374702 -0.7421251636 -1.6336801726 0 -3.4957136695 0.258389904 -0.5027033976 0 3.3608394903 -1.7221386532 0.8223635954 0 3.2653416015 -1.5258554532 -0.1523747261 0 4.0598251085 -2.376194007 0.9150899476 0 -3.1133758282 0.2969167801 1.333626543 0 -3.8010484121 0.6199715896 1.9236282483 0 -2.3495023803 0.941600937 1.4009432485 0 -2.1203300448 2.0761982165 -2.7430087636 0 -2.7059000137 1.3962911741 -2.3260512447 0 -2.6777137652 2.8283799438 -2.9578819587 0 -1.0600143945 1.9361226048 1.3869470582 0 -0.3344347465 1.6645071379 1.9787354445 0 -0.6661301559 1.9637717815 0.4896737748 0 -2.1061828167 -2.317613655 1.2510650719 0 -1.1714274691 -2.2441543568 1.5097203822 0 -2.4961013294 -1.4388728523 1.429883743 0 2.6991576903 1.8741349789 -1.1341254226 0 3.0930094576 2.6220943788 -1.5929140002 0 1.7145201542 1.9670359738 -1.217096475 0 0.0349677495 1.6944622492 -1.1666812069 0 -0.0043459827 0.7115792825 -1.227976764 0 -0.6250264759 -1.5397467656 -1.4323339854 0 -0.6569085963 2.0103952217 -1.7932714669 0 0.2463729042 -1.2149737184 -0.1754764028 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1534,-1.028,-1.1357;1.5653,-1.846,1.4391;1.9086,-1.0827,-1.7135;-2.2517,-2.3937,-1.3942;-2.4911,-3.2355,-1.7922;1.0633,.8652,2.876;1.2004,1.0243,3.8146;-2.2654,-2.5117,-.4047;1.9358,1.0308,2.417;.6398,-1.553,1.5412;.6918,-.7589,2.1106;2.874,-.9412,-1.6556;2.9728,.0273,-1.6584;3.2992,1.0374,1.4993;3.5125,.1005,1.3355;3.1642,1.4317,.6163;-3.5302,.1598,-1.4726;-3.203,-.7421,-1.6337;-3.4957,.2584,-.5027;3.3608,-1.7221,.8224;3.2653,-1.5259,-.1524;4.0598,-2.3762,.9151;-3.1134,.2969,1.3336;-3.801,.62,1.9236;-2.3495,.9416,1.4009;-2.1203,2.0762,-2.743;-2.7059,1.3963,-2.3261;-2.6777,2.8284,-2.9579;-1.06,1.9361,1.3869;-.3344,1.6645,1.9787;-.6661,1.9638,.4897;-2.1062,-2.3176,1.2511;-1.1714,-2.2442,1.5097;-2.4961,-1.4389,1.4299;2.6992,1.8741,-1.1341;3.093,2.6221,-1.5929;1.7145,1.967,-1.2171;.035,1.6945,-1.1667;-.0043,.7116,-1.228;-.625,-1.5397,-1.4323;-.6569,2.0104,-1.7933;.2464,-1.215,-.1755; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1297.0283662254 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449482282 0.000000 3.048402 0.000000 1.848660 3.261848 0.000000 2.777805 4.785128 4.373628 0.000000 3.506727 5.369077 4.898775 0.961453 0.000000 4.528433 3.109253 5.056938 6.312256 7.158373 0.000000 5.460257 3.743635 5.958271 7.122601 7.950461 0.961790 0.000000 2.930220 4.303223 4.601873 0.996555 1.581117 5.766061 6.505250 0.000000 4.476306 3.060919 4.639847 6.617154 7.450870 0.999666 1.579307 6.177464 0.000000 2.770976 0.976133 3.524783 4.205262 4.872905 2.794441 3.482125 3.625778 3.020316 0.000000 3.301660 1.547795 4.026038 4.860058 5.612152 1.833500 2.518390 4.259613 2.200968 0.978506 0.000000 2.771177 3.479748 0.977421 5.333911 5.836657 5.203568 6.048722 5.517655 4.621089 3.947820 4.356501 0.000000 3.055511 3.883959 1.538766 5.764256 6.365403 4.990894 5.838570 5.954608 4.323273 4.263532 4.475066 0.973566 0.000000 4.594088 3.365095 4.092783 7.138412 7.913227 2.631328 3.124953 6.869217 1.643434 3.712683 3.224687 3.748224 3.331357 0.000000 4.320279 2.755242 3.642696 6.848279 7.546889 2.992770 3.513579 6.575491 2.126286 3.320991 3.048917 3.231047 3.043049 0.974749 0.000000 4.264369 3.738517 3.650586 6.928725 7.717885 3.136960 3.775054 6.787719 2.216265 4.016960 3.625451 3.297941 2.680146 0.976396 1.552607 0.000000 3.884965 6.202065 5.584080 2.856718 3.565078 6.364614 7.147055 3.142704 6.764902 5.422686 5.613222 6.500675 6.506985 7.499498 7.582153 7.127102 0.000000 3.405161 5.779109 5.123562 1.920949 2.597868 6.412704 7.224579 2.349628 6.779247 5.050248 5.402737 6.080294 6.223627 7.433773 7.390885 7.094302 0.972835 0.000000 3.920640 5.814931 5.698321 3.061992 3.857376 5.706910 6.424910 3.032572 6.214666 4.955945 5.039790 6.583380 6.574994 7.126379 7.247047 6.854393 0.975481 1.538115 0.000000 3.821498 1.902537 2.991418 6.071643 6.585719 4.023741 4.600421 5.812417 3.485961 2.819453 3.116254 2.643332 3.060287 2.842015 1.899558 3.166635 7.502977 7.076515 7.258830 0.000000 3.301399 2.350639 2.115262 5.721291 6.224855 4.442667 5.148218 5.623622 3.860756 3.124477 3.511730 1.659722 2.183128 3.049504 2.218091 3.057461 7.124855 6.681948 7.001295 0.998880 0.000000 4.613443 2.603507 3.634626 6.720760 7.140221 4.830218 5.305354 6.462917 4.286543 3.572970 3.922797 3.173943 3.685290 3.545766 2.571039 3.923165 8.351074 7.868646 8.126336 0.961752 1.579165 0.000000 4.304055 5.147190 6.033930 3.927182 4.757736 4.488512 5.029235 3.410151 5.215946 4.189486 4.024655 6.805626 6.787213 6.457271 6.628833 6.419466 2.840301 3.145243 1.876106 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4.996464 5.040610 5.049572 4.972745 4.604117 4.138292 5.238175 5.551701 4.554309 3.432696 3.752947 3.576857 6.075826 5.530068 6.987486 4.329865 5.063026 3.769642 1.745833 2.204392 2.471653 3.206525 3.801534 2.283440 5.486350 5.410700 5.066440 3.422897 3.804761 2.440806 0.985455 1.559589 3.568585 0.000000 0.982702 2.178268 2.268462 3.019118 3.766994 3.782357 4.673900 2.836061 3.823361 1.793345 2.373279 3.028185 3.343008 4.146999 3.831636 4.018098 4.223132 3.774702 4.034983 3.309502 3.035021 4.132818 3.981346 4.914762 3.724847 4.798470 4.489943 5.713210 3.751963 3.642715 3.373353 2.964010 2.430897 3.185667 4.059280 4.983529 3.655901 3.080908 2.209575 1.563491 3.719702 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1306,.0782,-1.5365;1.7985,-2.082,-.5852;1.4498,.6819,-2.2818;-2.5666,-1.0492,-2.2515;-2.9099,-1.4065,-3.0754;1.6982,-1.2153,2.3992;2.045,-1.7302,3.1337;-2.3624,-1.8171,-1.6501;2.4503,-.6597,2.0457;.9267,-2.0729,-.1461;1.1244,-1.8937,.7954;2.4071,.8769,-2.3123;2.5273,1.5811,-1.6508;3.5746,.1674,1.1781;3.7223,-.3559,.3691;3.2563,1.0377,.8704;-3.7652,.6421,-.2859;-3.5052,.1576,-1.0884;-3.513,.0483,.4458;3.414,-1.3188,-1.239;3.1086,-.5206,-1.756;4.0992,-1.7504,-1.7577;-2.7302,-1.1371,1.6713;-3.2607,-1.41,2.4259;-1.9545,-.619,2.0365;-2.6259,3.0765,-.0624;-3.1208,2.2242,-.1499;-3.1979,3.6817,.4163;-.6757,.2771,2.4991;.1563,-.223,2.5884;-.4912,.9702,1.8308;-1.8333,-2.7986,-.4005;-.8629,-2.7946,-.335;-2.1512,-2.3515,.409;2.4243,2.4944,.0568;2.7248,3.3972,.197;1.4486,2.4806,.2381;-.1839,2.0183,.3766;-.2607,1.3564,-.3496;-.9682,-.1894,-1.9637;-.9897,2.5786,.2885;.1693,-.7038,-1.0224; 0.3974978 0.2538692 0.2368513 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.91D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70797491239 -1070.73649528275 -0.028520370358 -1070.73665028785 -0.000155005099 -1070.73674160733 -0.000091319478 -1070.73675661611 -0.000015008787 -1070.73675727076 -0.000000654651 -1070.73675732867 -0.000000057904 -1070.73675733928 -0.000000010617 -1070.73675733931 -0.000000000027 -1070.73675734 9 1.067125321586e+03 -5.126989040452e+03 1.692143543530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91106 1.93645 1.95411 1.95830 1.99226 2.02168 2.02235 2.04459 2.05735 2.07536 2.07994 2.08980 2.10445 2.13047 2.14207 2.15182 2.15410 2.17152 2.17895 2.20062 2.21567 2.23774 2.24715 2.25988 2.26963 2.27462 2.28838 2.30151 2.30871 2.31990 2.32982 2.36458 2.68847 2.70400 2.71285 2.72953 2.73249 2.74554 2.75754 2.76162 2.77003 2.77855 2.79596 2.80580 2.81245 2.83355 2.85327 2.86198 2.86590 2.88510 2.89450 2.91162 2.93672 2.96320 2.96756 2.99668 3.02854 3.06126 3.07243 3.09480 3.10324 3.13716 3.15390 3.17100 3.18058 3.18791 3.19325 3.19697 3.20615 3.22018 3.23128 3.24660 3.25270 3.25741 3.26823 3.27195 3.28078 3.28513 3.29823 3.31424 3.31863 3.33094 3.33515 3.34027 3.35133 3.36018 3.37576 3.37652 3.38903 3.39003 3.39993 3.40656 3.40814 3.41607 3.42017 3.43006 3.43500 3.43745 3.44362 3.44746 3.45209 3.46216 3.46569 3.47240 3.47793 3.48056 3.48207 3.48908 3.49523 3.50131 3.50535 3.51107 3.52021 3.52305 3.53034 3.53682 3.54417 3.55588 3.56412 3.57592 3.58058 3.59223 3.59654 3.60020 3.60632 3.62291 3.63589 3.63711 3.64880 3.67786 3.80527 3.80902 3.81669 3.82464 3.83125 3.83918 3.90311 3.91715 3.92883 3.94523 3.96767 3.98068 3.98508 4.01117 4.02184 4.02697 4.03181 4.05386 4.05517 4.05877 4.10561 4.11001 4.12353 4.13635 4.13996 4.14866 4.15582 4.16338 4.17083 4.18693 4.18902 4.20902 4.21062 4.21960 4.22328 4.24552 4.26035 4.27167 4.28193 4.29045 4.31458 4.32120 4.33065 4.34613 4.34839 4.35200 4.36331 4.37022 4.37682 4.38637 4.39748 4.41202 4.42024 4.43677 4.44595 4.47920 4.63125 4.64234 4.64263 4.64324 4.65141 4.65818 4.70440 4.71622 4.71874 4.73292 4.74156 4.75473 4.76393 4.79384 4.83087 4.83765 4.84823 4.85416 4.86013 4.86642 4.87233 4.87813 4.88377 4.89535 4.90198 4.91350 4.93006 4.93497 5.07734 5.08578 5.09355 5.10926 5.11586 5.13282 5.13777 5.13929 5.14500 5.15335 5.15845 5.16622 5.17180 5.18151 5.18731 5.19996 5.20644 5.21844 5.22267 5.23840 5.24415 5.24566 5.24837 5.25367 5.26010 5.26935 5.27578 5.27893 5.28549 5.28900 5.29647 5.30468 5.30910 5.31562 5.32767 5.33409 5.34081 5.35141 5.35763 5.36057 5.37166 5.38103 5.38913 5.39243 5.39603 5.40128 5.40365 5.40743 5.41421 5.41926 5.42693 5.43547 5.43853 5.44898 5.45450 5.46142 5.46559 5.47107 5.47952 5.48140 5.48602 5.49929 5.50488 5.51421 5.52072 5.52565 5.53300 5.53908 5.54670 5.54906 5.56370 5.56750 5.56975 5.57708 5.58121 5.58882 5.59076 5.59785 5.60261 5.60751 5.61084 5.61972 5.62247 5.62483 5.63367 5.64518 5.64803 5.66317 5.68120 5.68508 5.70314 5.73975 5.74915 5.75323 5.75788 5.76238 5.76772 5.77487 5.79392 5.80514 5.81103 5.82031 5.84238 5.84615 5.86442 5.87904 5.88027 5.90042 5.90718 5.91707 5.93512 5.95326 6.90888 6.91727 6.92394 6.93124 6.94486 6.96159 6.99488 6.99949 7.00163 7.01128 7.01284 7.01839 7.02342 7.03346 7.03862 7.04495 7.05454 7.05783 7.06794 7.07469 7.09189 7.09832 7.10749 7.11990 7.13364 7.14677 7.16165 7.20137 14.34647 14.35319 14.36043 14.36442 14.36757 14.37664 14.38414 14.38621 14.39015 14.39338 14.40160 14.40692 14.41177 14.41345 14.41448 14.41773 14.42490 14.42785 14.43143 14.43300 14.43405 14.43929 14.44313 14.44941 14.45189 14.45638 14.45959 14.46535 14.46664 14.46945 14.47488 14.47869 14.49147 14.49667 14.50135 14.50357 14.50878 14.51243 14.52132 14.53351 14.53486 14.56782 14.65857 14.66179 14.66622 14.66905 14.67375 14.67495 14.68494 14.69014 14.69261 14.69816 14.70124 14.70298 14.70907 14.71721 15.02881 15.03444 15.03529 15.03869 15.04175 15.07208 15.07381 15.07513 15.07621 15.08141 15.08499 15.08789 15.10072 15.10464 50.01067 50.01710 50.02161 50.02540 50.03221 50.04168 50.04480 50.05938 50.06557 50.07844 50.09411 50.10258 50.10824 50.13888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.838918 0.326200 0.344768 -0.719543 0.264823 -0.781255 0.258871 0.444437 0.500719 -0.717468 0.381374 -0.673098 0.322860 -0.708138 0.338738 0.373501 -0.688243 0.324845 0.365111 -0.732144 0.464766 0.270095 -0.781632 0.257223 0.524374 -0.714299 0.468920 0.228753 -0.788938 0.383581 0.399360 -0.680534 0.321499 0.366783 -0.708434 0.268467 0.438375 -0.871691 0.455724 0.405516 0.437660 0.466993 -0.00000 1.5056 -0.6771 0.7949 1.8322 -89.1151 -85.6418 -86.8439 -2.1981 -1.7756 2.5220 -1.9148 1.5584 0.3564 -2.1981 -1.7756 2.5220 22.3737 72.1363 4.0232 31.8468 -18.3383 -4.3668 -29.5407 -55.4326 24.4441 -2.4514 -3321.8553 -1554.0221 -1249.6834 -74.7337 -203.5603 -47.2207 53.9416 133.5383 -20.8081 -621.3036 -620.6906 -443.3037 72.7275 -34.7402 -9.5968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7367573 RMSD=6.877e-09 Dipole=0.4851565,0.0454511,0.5312131 Quadrupole=-1.403887,2.483275,-1.079388,-2.0405391,0.1671707,-0.8977297 PG=C01 [X(H28O14)] 0 0.1533633749 -1.0280455664 -1.1357416916 0 1.565322418 -1.8460285006 1.439142249 0 1.9085689825 -1.0827122533 -1.7135047146 0 -2.2517180637 -2.3936925122 -1.394180228 0 -2.4911206913 -3.2355091623 -1.7922040355 0 1.0633206753 0.865210378 2.8760242809 0 1.2004225983 1.0243091685 3.8146035499 0 -2.2654425274 -2.5116871792 -0.4047307201 0 1.9357799666 1.0307518724 2.416956299 0 0.6398160367 -1.553016227 1.5412116238 0 0.6918054517 -0.758918747 2.1105806438 0 2.8739570317 -0.9412021632 -1.6555965428 0 2.9727910309 0.0273297211 -1.658388821 0 3.2991585611 1.0373818252 1.4993345361 0 3.5125463445 0.1004913846 1.3355145348 0 3.1641561982 1.4316604034 0.6163462598 0 -3.5301922061 0.1597746302 -1.4725746006 0 -3.2030374702 -0.7421251636 -1.6336801726 0 -3.4957136695 0.258389904 -0.5027033976 0 3.3608394903 -1.7221386532 0.8223635954 0 3.2653416015 -1.5258554532 -0.1523747261 0 4.0598251085 -2.376194007 0.9150899476 0 -3.1133758282 0.2969167801 1.333626543 0 -3.8010484121 0.6199715896 1.9236282483 0 -2.3495023803 0.941600937 1.4009432485 0 -2.1203300448 2.0761982165 -2.7430087636 0 -2.7059000137 1.3962911741 -2.3260512447 0 -2.6777137652 2.8283799438 -2.9578819587 0 -1.0600143945 1.9361226048 1.3869470582 0 -0.3344347465 1.6645071379 1.9787354445 0 -0.6661301559 1.9637717815 0.4896737748 0 -2.1061828167 -2.317613655 1.2510650719 0 -1.1714274691 -2.2441543568 1.5097203822 0 -2.4961013294 -1.4388728523 1.429883743 0 2.6991576903 1.8741349789 -1.1341254226 0 3.0930094576 2.6220943788 -1.5929140002 0 1.7145201542 1.9670359738 -1.217096475 0 0.0349677495 1.6944622492 -1.1666812069 0 -0.0043459827 0.7115792825 -1.227976764 0 -0.6250264759 -1.5397467656 -1.4323339854 0 -0.6569085963 2.0103952217 -1.7932714669 0 0.2463729042 -1.2149737184 -0.1754764028