Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OH3O CONF77 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0715,-.1621,2.2275;-.849,.9112,1.5143;-2.4122,-5.5137,.275;1.2124,-2.3929,1.3057;1.523,-1.5335,1.7413;-3.1958,.7881,-.9474;-3.0271,.531,-.0138;1.5592,-3.1137,1.8381;-4.1464,.7429,-1.0779;-.0636,1.4811,1.4154;-.3941,2.3931,1.588;-2.3192,-4.9502,1.0457;-2.8911,-5.3193,1.7211;-2.3866,-.1004,1.479;-2.8791,-.0841,2.3032;4.9023,.1495,.2918;.7157,-.5056,-2.3088;-.2066,-.9507,-2.1719;.6655,.4183,-1.9066;2.454,-1.7306,-1.0749;3.1274,-1.1047,-.7305;2.0549,-2.142,-.2817;3.9579,.204,.1281;3.7904,1.0705,-.3256;1.4804,-1.0583,-1.8087;-1.4117,-2.4122,.7467;-1.7929,-3.3032,.8931;-.4563,-2.4615,.9926;-1.2976,3.8514,1.378;-.938,4.717,1.5814;-1.5579,3.8662,.4454;.5749,1.7905,-1.1413;.3835,1.6239,-.1793;-.1632,2.362,-1.4319;3.2713,2.4492,-1.0655;3.6307,2.6682,-1.9274;2.3047,2.3857,-1.172;-1.8272,3.1307,-1.3825;-2.412,2.3505,-1.2846;-2.1684,3.6489,-2.1151;-1.5461,-1.4893,-1.8313;-2.1956,-.7745,-1.752;2.8156,.0771,1.6491;-1.5254,-1.9284,-.9545;1.4056,.538,2.1201;-2.0881,-1.0356,1.3184; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521540/Gau-3637071.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521540/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF77/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF77 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 11 12 12 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 26 29 29 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 14 11 33 45 29 13 27 15 46 23 18 19 25 41 32 21 22 25 23 24 43 35 27 28 44 46 30 31 33 34 37 38 36 37 39 40 42 44 1.555 0.9724 0.9722 0.9754 1.8409 0.9592 1.0122 0.9609 1.8145 1.6992 0.983 0.9605 1.7801 1.7428 0.9852 1.6623 1.8828 1.7284 0.9589 1.7358 0.9602 0.9947 0.96 1.0332 1.0089 1.0679 1.4833 1.5738 0.9818 0.9786 1.3922 1.7719 0.9923 1.9063 1.6485 0.9801 0.9878 1.7724 1.6369 0.9591 0.9684 0.9949 0.9777 1.8296 1.8336 0.9592 0.9745 0.98 0.96 0.9691 0.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 5 43 5 5 5 8 8 22 7 7 9 2 2 2 11 11 33 10 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 20 4 16 16 16 21 21 24 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 24 24 36 32 34 34 39 18 18 42 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 37 38 38 38 41 41 41 43 45 43 45 45 8 22 28 22 28 28 9 39 39 11 33 45 33 45 45 29 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 23 20 21 24 43 24 43 43 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 37 35 39 40 40 42 44 44 23 10 107.5156 111.0326 106.3354 106.7207 96.702 114.5088 114.8911 115.2239 107.4796 106.6518 109.5048 116.8283 104.654 111.3489 107.3164 100.3007 131.2902 101.0814 159.2428 106.3761 121.0784 127.4418 97.1361 113.7431 105.6061 122.7202 108.2156 107.9697 107.2915 110.7413 108.8357 105.2702 110.8952 110.1815 164.2306 163.0477 120.1128 107.0709 116.7201 110.1352 93.2454 108.7761 107.0803 111.5022 123.4816 108.3364 110.7733 94.5395 122.6634 105.6887 106.9333 109.5891 114.1198 102.7727 103.8848 104.631 121.2392 157.2477 118.4388 107.8734 106.7567 163.161 102.1481 121.8905 107.0904 110.8651 110.4144 105.7339 161.7132 159.4941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 10 1 6 17 17 23 17 12 4 10 6 26 14 10 1 6 17 17 23 17 12 4 10 6 26 14 2 5 7 18 19 24 25 27 28 33 39 44 46 2 5 7 18 19 24 25 27 28 33 39 44 46 14 4 14 41 32 35 20 26 26 32 38 41 26 14 4 14 41 32 35 20 26 26 32 38 41 26 4 2 17 1 1 2 2 8 2 3 1 7 1 4 2 17 1 1 2 2 8 2 3 1 7 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 -2 182.2299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0316 166.431 174.5095 174.8967 171.9621 176.0634 176.1041 175.5659 182.8705 168.7379 171.9244 174.8788 187.0605 171.9546 182.1472 175.7626 182.4811 183.2211 180.854 174.4895 175.3368 174.0448 178.5851 172.5317 192.914 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 43 43 43 45 45 45 5 45 5 43 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 7 7 9 9 11 11 11 33 33 33 45 45 45 5 8 28 2 33 45 2 2 2 11 11 11 45 45 45 2 11 33 10 10 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 25 21 25 20 20 20 16 16 21 21 43 43 16 21 24 27 27 28 28 46 46 11 19 33 37 19 33 34 32 32 24 36 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 32 32 32 32 32 32 34 34 35 35 4 4 4 4 4 4 43 43 45 45 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 38 38 38 38 14 14 14 14 14 14 14 14 14 22 22 22 11 11 11 32 32 32 32 32 32 32 32 32 45 45 45 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 21 21 22 22 23 23 23 35 35 35 35 35 35 43 43 43 41 41 41 41 41 41 30 34 34 34 37 37 37 38 38 37 37 8 22 28 8 22 28 23 23 10 10 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 34 40 34 40 7 15 46 7 15 46 7 15 46 20 20 20 29 29 29 19 34 37 19 34 37 19 34 37 1 1 1 30 31 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 23 23 4 4 16 24 43 36 37 36 37 36 37 1 1 1 18 42 18 42 18 42 31 38 38 38 35 35 35 39 40 32 32 99.6385 -17.7716 -128.3554 -145.9455 96.6445 -13.9393 27.6033 -91.3881 -28.746 87.9149 -143.0608 96.3346 -4.012 -17.7125 -138.3171 121.3362 112.2053 -8.3993 -108.746 -154.0569 -28.8182 98.3723 -21.7681 103.4705 -129.339 73.6438 -157.7314 -164.5391 -35.9143 70.1997 -59.6442 -179.3321 -35.3481 -165.1921 75.12 -144.6685 85.4876 -34.2003 -32.3013 -144.2561 86.0523 -63.6582 51.8076 166.6172 -50.3372 71.058 -162.055 -159.5469 -38.1516 88.7353 64.4659 -174.1388 -47.2518 61.5726 -169.6362 -55.1479 -144.221 -21.5765 -99.6617 16.3493 128.9697 107.4102 -136.5788 -23.9583 156.644 24.1719 -85.4112 -103.5602 123.9677 14.3846 33.3551 -99.117 151.2999 -144.949 -29.8806 -28.4967 86.5717 60.325 -54.8962 170.582 -57.7381 -172.9593 52.5189 26.5698 -88.5573 143.1678 28.0406 -56.5258 62.6192 57.2291 -62.3907 156.4382 -78.5258 32.8304 60.3257 -179.8442 -73.3977 46.4324 -171.6133 -51.7832 -138.6746 -12.4373 100.11 -133.0606 110.529 -13.8466 -130.257 98.4586 -17.9518 122.0696 98.8027 -20.4773 -137.4943 -55.8026 58.684 175.3261 -50.8581 -170.0668 -1.1073 127.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1458.2800151489 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.24D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 33 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00075 0.00163 0.00180 0.00352 0.00382 0.00426 0.00523 0.00532 0.00592 0.00646 0.00676 0.00701 0.00856 0.00911 0.01008 0.01044 0.01093 0.01150 0.01192 0.01238 0.01463 0.01552 0.01604 0.01810 0.01869 0.02018 0.02113 0.02321 0.02477 0.02784 0.02851 0.02889 0.03094 0.03171 0.03448 0.03575 0.03641 0.03828 0.03938 0.04036 0.04297 0.04337 0.04477 0.04528 0.04620 0.04806 0.04984 0.05043 0.05098 0.05257 0.05291 0.05465 0.05544 0.05731 0.05818 0.05935 0.05966 0.06116 0.06227 0.06326 0.06439 0.06470 0.06559 0.06788 0.06959 0.06994 0.07081 0.07236 0.07391 0.07668 0.07822 0.08087 0.08223 0.08376 0.08536 0.08670 0.08896 0.09368 0.09543 0.09981 0.10141 0.10463 0.10818 0.11165 0.11574 0.11836 0.12155 0.12538 0.13379 0.13467 0.14245 0.14815 0.15214 0.15863 0.15981 0.16129 0.17485 0.18016 0.18737 0.33763 0.36962 0.38688 0.39790 0.42729 0.44140 0.45443 0.46481 0.47722 0.48621 0.48915 0.49370 0.49725 0.50021 0.50301 0.50716 0.51144 0.51257 0.51619 0.52193 0.53145 0.54375 0.55142 0.55232 0.55342 0.55438 0.55495 0.55650 0.55668 0.55746 0.56032 0.60135 -2.98429699e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.04428 1.84160 1.84207 1.84711 3.48678 1.82011 1.90026 1.82094 3.48191 3.31154 1.86125 1.82187 3.42068 3.35353 1.85570 3.21991 3.52818 3.35546 1.81951 3.34570 1.82093 1.87740 1.82014 1.94439 1.90548 1.99544 2.85840 3.02391 1.85440 1.84993 2.71286 3.41433 1.86759 3.58277 3.22088 1.85118 1.86308 3.39202 3.19128 1.81720 1.83791 1.87674 1.84886 3.48621 3.51507 1.81677 1.84411 1.85622 1.82063 1.83975 1.85473 1.92925 2.01700 1.86546 1.86642 1.63542 1.96099 2.05228 2.03684 1.87245 1.86029 1.95344 2.03746 1.83090 1.98435 1.87518 1.73460 2.30764 1.72295 2.70908 1.85852 2.16702 2.25553 1.67348 1.97907 1.87386 2.12974 1.91339 1.87605 1.85147 1.92374 1.89414 1.84649 1.96343 1.96198 2.86878 2.84210 2.13186 1.86959 2.07438 1.90992 1.56584 1.88931 1.87847 1.98169 2.11141 1.92277 1.96138 1.59166 2.33277 1.91836 1.88380 1.90099 1.99546 1.75015 1.81049 1.84882 2.14680 2.73871 2.24573 2.00907 1.88460 2.78452 1.82114 2.13941 1.86737 1.99117 1.95952 1.85121 2.82785 2.79469 3.15243 3.12909 2.86112 3.04973 3.05839 2.92125 3.08179 3.17214 3.01101 3.16994 2.92214 3.02121 3.05447 3.25601 2.95529 3.19177 3.05972 3.22076 3.21182 3.15300 3.08511 3.04281 3.03766 3.13430 2.99327 3.37653 1.68013 -0.39377 -2.27702 -2.52555 1.68374 -0.19952 0.45427 -1.75416 -0.46550 1.68959 -2.52392 1.57586 -0.11539 -0.34592 -2.52933 2.06261 2.01667 -0.16674 -1.85799 -2.70158 -0.54824 1.67764 -0.33821 1.81513 -2.24217 1.27611 -2.71831 -2.84808 -0.55931 1.20637 -1.03316 -3.12342 -0.64342 -2.88295 1.30998 -2.51594 1.52772 -0.56254 -0.51579 -2.45829 1.48770 -1.17033 0.88465 2.82093 -0.89813 1.21589 -2.80274 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0.00010 0.00004 0.00005 0.00007 0.00005 0.00006 0.00007 0.00004 0.00007 0.00003 0.00006 -0.00004 -0.00003 -0.00008 -0.00002 -0.00001 -0.00007 -0.00016 -0.00011 -0.00015 -0.00010 0.00014 0.00018 -0.00000 -0.00005 -0.00014 -0.00011 -0.00012 0.00034 -0.00003 0.00033 -0.00004 0.00033 -0.00004 -0.00017 -0.00019 -0.00018 -0.00018 -0.00012 -0.00015 -0.00008 -0.00014 -0.00008 -0.00022 0.00014 0.00015 0.00019 0.00004 0.00001 -0.00001 -0.00013 -0.00015 -0.00001 -0.00030 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00016 -0.00001 0.00004 -0.00001 0.00005 -0.00001 0.00016 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00008 0.00000 -0.00001 -0.00011 -0.00009 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00007 -0.00000 -0.00001 -0.00002 0.00001 -0.00019 -0.00016 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00007 -0.00012 0.00006 0.00001 -0.00001 0.00008 0.00003 -0.00007 -0.00002 0.00002 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2.71275 3.41423 1.86758 3.58279 3.22086 1.85117 1.86307 3.39210 3.19121 1.81720 1.83790 1.87671 1.84887 3.48602 3.51491 1.81677 1.84412 1.85621 1.82063 1.83975 1.85472 1.92932 2.01689 1.86552 1.86643 1.63541 1.96107 2.05231 2.03677 1.87243 1.86031 1.95344 2.03734 1.83082 1.98442 1.87509 1.73463 2.30765 1.72306 2.70919 1.85851 2.16702 2.25553 1.67343 1.97904 1.87386 2.12978 1.91342 1.87607 1.85146 1.92374 1.89408 1.84651 1.96346 1.96197 2.86890 2.84229 2.13170 1.86962 2.07441 1.91008 1.56583 1.88926 1.87850 1.98167 2.11139 1.92275 1.96134 1.59173 2.33260 1.91823 1.88377 1.90096 1.99543 1.75038 1.81048 1.84857 2.14686 2.73872 2.24559 2.00906 1.88455 2.78459 1.82121 2.13937 1.86736 1.99113 1.95948 1.85119 2.82779 2.79468 3.15245 3.12917 2.86100 3.04970 3.05831 2.92115 3.08171 3.17219 3.01085 3.17003 2.92207 3.02105 3.05453 3.25608 2.95517 3.19189 3.05973 3.22082 3.21189 3.15309 3.08511 3.04280 3.03763 3.13422 2.99337 3.37647 1.67997 -0.39392 -2.27714 -2.52568 1.68362 -0.19959 0.45504 -1.75333 -0.46563 1.68952 -2.52380 1.57595 -0.11531 -0.34577 -2.52921 2.06271 2.01681 -0.16663 -1.85789 -2.70154 -0.54824 1.67771 -0.33821 1.81509 -2.24215 1.27624 -2.71821 -2.84799 -0.55924 1.20625 -1.03326 -3.12354 -0.64354 -2.88306 1.30985 -2.51618 1.52749 -0.56278 -0.51576 -2.45828 1.48781 -1.17022 0.88482 2.82130 -0.89811 1.21587 -2.80285 -2.81490 -0.70091 1.56355 1.09947 -3.06973 -0.80527 0.98032 -3.02604 -1.08477 -2.86463 -0.36993 -1.67833 0.44250 2.28483 1.39389 -2.76847 -0.92613 2.80793 0.48697 -1.43920 -1.74475 2.21748 0.29131 0.64275 -1.67821 2.67880 -2.49215 -0.42773 -0.49084 1.57358 1.03529 -0.95800 2.96672 -0.99711 -2.99040 0.93432 0.43921 -1.63306 2.45216 0.37989 -1.13642 1.01203 1.04906 -1.10033 2.78024 -1.30058 0.60683 0.66773 -3.12667 -1.72222 0.76655 2.94106 -0.85335 -2.30475 -0.08465 1.84244 -2.33546 1.83045 -0.19830 -2.31557 1.77633 -0.34094 2.50354 1.69098 -0.37679 -2.46582 -1.07811 0.89810 2.96907 -0.83993 -2.95921 0.10095 2.74221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001322 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.490454e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 11 12 12 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 26 29 29 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 14 11 33 45 29 13 27 15 46 23 18 19 25 41 32 21 22 25 23 24 43 35 27 28 44 46 30 31 33 34 37 38 36 37 39 40 42 44 1.611 0.9745 0.9748 0.9774 1.8451 0.9632 1.0056 0.9636 1.8425 1.7524 0.9849 0.9641 1.8101 1.7746 0.982 1.7039 1.867 1.7756 0.9628 1.7705 0.9636 0.9935 0.9632 1.0289 1.0083 1.0559 1.5126 1.6002 0.9813 0.9789 1.4356 1.8068 0.9883 1.8959 1.7044 0.9796 0.9859 1.795 1.6888 0.9616 0.9726 0.9931 0.9784 1.8448 1.8601 0.9614 0.9759 0.9823 0.9634 0.9736 0.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 5 43 5 5 5 8 8 22 7 7 9 2 2 2 11 11 33 10 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 20 4 16 16 16 21 21 24 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 24 24 36 32 34 34 39 18 18 42 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 37 38 38 38 41 41 41 43 45 43 45 45 8 22 28 22 28 28 9 39 39 11 33 45 33 45 45 29 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 23 20 21 24 43 24 43 43 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 37 35 39 40 40 42 44 44 23 10 110.5379 115.5656 106.883 106.9378 93.7024 112.3562 117.5872 116.7022 107.2833 106.5868 111.9239 116.7377 104.9027 113.6948 107.4401 99.3855 132.2178 98.7179 155.2188 106.4855 124.1614 129.2323 95.8835 113.3922 107.3645 122.0251 109.6293 107.4897 106.0813 110.2224 108.5264 105.7962 112.4965 112.4129 164.3688 162.8402 122.1465 107.1196 118.8532 109.4304 89.716 108.2495 107.6284 113.5425 120.975 110.1665 112.3787 91.1955 133.6578 109.9137 107.934 108.919 114.3312 100.2763 103.7335 105.9297 123.0026 156.9166 128.6709 115.1115 107.9796 159.5413 104.3435 122.579 106.9923 114.0855 112.2725 106.0665 162.024 160.1239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 1 6 17 17 23 17 12 4 10 6 26 14 10 1 6 17 17 23 17 12 4 10 6 26 2 5 7 18 19 24 25 27 28 33 39 44 46 2 5 7 18 19 24 25 27 28 33 39 44 14 4 14 41 32 35 20 26 26 32 38 41 26 14 4 14 41 32 35 20 26 26 32 38 41 4 2 17 1 1 2 2 8 2 3 1 7 1 4 2 17 1 1 2 2 8 2 3 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2834 163.9299 174.7366 175.2327 167.3754 176.5735 181.75 172.5184 181.6242 167.4261 173.1028 175.008 186.5559 169.3259 182.8752 175.309 184.536 184.0237 180.6538 176.7639 174.3404 174.0453 179.5822 171.5018 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 43 43 43 45 45 45 5 45 5 43 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 7 7 9 9 11 11 11 33 33 33 45 45 45 5 8 28 2 33 45 2 2 2 11 11 11 45 45 45 2 11 33 10 10 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 25 21 25 20 20 20 16 16 21 21 43 43 16 21 24 27 27 28 28 46 46 11 19 33 37 19 33 34 32 32 24 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 32 32 32 32 32 32 34 34 35 4 4 4 4 4 4 43 43 45 45 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 38 38 38 38 14 14 14 14 14 14 14 14 14 22 22 22 11 11 11 32 32 32 32 32 32 32 32 32 45 45 45 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 21 21 22 22 23 23 23 35 35 35 35 35 35 43 43 43 41 41 41 41 41 41 30 34 34 34 37 37 37 38 38 37 8 22 28 8 22 28 23 23 10 10 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 34 40 34 40 7 15 46 7 15 46 7 15 46 20 20 20 29 29 29 19 34 37 19 34 37 19 34 37 1 1 1 30 31 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 23 23 4 4 16 24 43 36 37 36 37 36 37 1 1 1 18 42 18 42 18 42 31 38 38 38 35 35 35 39 40 32 96.2643 -22.5611 -130.4639 -144.7035 96.4711 -11.4317 26.0279 -100.5057 -26.6713 96.8062 -144.6099 90.29 -6.6115 -19.8197 -144.9198 118.1787 115.5468 -9.5533 -106.4547 -154.789 -31.412 96.1218 -19.3779 103.9991 -128.4671 73.1154 -155.7477 -163.1831 -32.0463 69.1199 -59.1955 -178.9586 -36.8651 -165.1806 75.0563 -144.1526 87.532 -32.2311 -29.5528 -140.8499 85.2387 -67.055 50.6865 161.6274 -51.4593 69.6651 -160.585 -161.2867 -40.1622 89.5877 62.9937 -175.8818 -46.1319 56.154 -173.3781 -62.1613 -164.1484 -21.1747 -96.1791 25.3358 130.8918 79.864 -158.621 -53.065 160.8772 27.894 -82.4669 -99.9697 127.047 16.6861 36.8196 -96.1637 153.4754 -142.7948 -24.513 -28.1243 90.1574 59.3175 -54.893 169.9922 -57.1341 -171.3446 53.5406 25.1791 -93.5585 140.5173 21.7798 -65.1501 57.9456 60.1162 -63.0325 159.3225 -74.4959 34.7926 38.2755 -179.1046 -98.6615 43.9584 168.5246 -48.8555 -132.0232 -4.8104 105.5944 -133.8096 104.8741 -11.3626 -132.6789 101.7771 -19.5392 143.481 96.8746 -21.6031 -141.3139 -61.7375 51.4924 170.1621 -48.1167 -169.5411 5.7306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0477147776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0715,-.1622,2.2275;-.849,.9112,1.5143;-2.4123,-5.5137,.275;1.2124,-2.3929,1.3057;1.523,-1.5336,1.7413;-3.1958,.7881,-.9474;-3.0271,.531,-.0138;1.5592,-3.1137,1.8381;-4.1464,.7429,-1.0779;-.0636,1.4812,1.4154;-.3941,2.3931,1.588;-2.3192,-4.9502,1.0457;-2.8911,-5.3193,1.7211;-2.3866,-.1004,1.4791;-2.8791,-.0841,2.3032;4.9023,.1495,.2918;.7157,-.5056,-2.3088;-.2066,-.9507,-2.1718;.6655,.4183,-1.9066;2.454,-1.7306,-1.0749;3.1274,-1.1047,-.7305;2.0549,-2.142,-.2817;3.9579,.204,.1281;3.7904,1.0705,-.3256;1.4804,-1.0583,-1.8087;-1.4117,-2.4122,.7467;-1.7929,-3.3032,.8931;-.4563,-2.4615,.9926;-1.2976,3.8514,1.378;-.938,4.717,1.5814;-1.5579,3.8662,.4454;.5749,1.7905,-1.1413;.3835,1.6239,-.1793;-.1632,2.362,-1.4319;3.2713,2.4492,-1.0655;3.6307,2.6682,-1.9274;2.3047,2.3857,-1.172;-1.8272,3.1308,-1.3825;-2.412,2.3505,-1.2846;-2.1684,3.6489,-2.1151;-1.5461,-1.4893,-1.8313;-2.1956,-.7745,-1.752;2.8156,.0771,1.6491;-1.5254,-1.9284,-.9545;1.4056,.538,2.1201;-2.0881,-1.0356,1.3184; 0.000000 3.192252 0.000000 7.249532 6.727504 0.000000 2.561999 3.900014 4.892899 0.000000 1.555018 3.413912 5.785978 1.012213 0.000000 6.223199 3.403323 6.466976 5.884547 5.906459 0.000000 5.612446 2.687645 6.082766 5.316326 5.295791 0.982994 0.000000 3.020896 4.701534 4.896482 0.960901 1.583532 6.752298 6.143863 0.000000 7.099803 4.197639 6.631990 6.650676 6.728412 0.960546 1.558865 7.478641 0.000000 2.814056 0.975436 7.466236 4.080233 3.422270 3.984180 3.424510 4.891315 4.840469 0.000000 3.607953 1.551855 8.265228 5.056238 4.372278 4.105333 3.600768 5.848272 4.889728 0.985172 0.000000 6.603065 6.061134 0.959228 4.368069 5.188395 6.137565 5.627372 4.363753 6.345090 6.825443 7.610764 0.000000 7.174945 6.559889 1.535681 5.057221 5.815144 6.671960 6.103654 4.968201 6.794198 7.371170 8.107603 0.958919 0.000000 4.520968 1.840888 5.545645 4.270675 4.172236 2.707794 1.742826 4.977782 3.216498 2.811013 3.193675 4.869588 5.248795 0.000000 4.951853 2.394651 5.814830 4.802753 4.668526 3.380477 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0.2865327 0.2440521 0.1779852 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= 517 512 513 513 517 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.44D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 515 515 515 517 MxSgAt= 46 MxSgA2= 46. 1 -1.22527096e+00 1.59377394e+00 8.65016824e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.000089529 -0.000678932 0.001047060 -0.002111063 -0.001029662 0.000848229 -0.000169862 -0.002805264 -0.003443336 -0.000106180 -0.000117626 -0.001971132 0.000088587 -0.000764745 0.000607974 0.003525069 -0.000159040 -0.002400605 -0.000558237 -0.000755569 0.002532711 0.000713841 -0.002546045 0.001866590 -0.003424800 -0.000062719 -0.000526570 0.002103778 -0.001104996 0.000713841 -0.000148355 0.000229149 0.000708534 0.001673212 0.003342705 0.000134913 -0.002263403 -0.001742659 0.003359996 0.001719220 0.002158693 -0.002146581 -0.001675127 0.000107094 0.002807955 0.003440795 -0.000071556 0.000768797 0.000109716 -0.000484925 -0.002256003 0.002250548 0.001076806 -0.000379287 0.000009652 -0.001183896 -0.000214022 0.001192637 -0.001230966 -0.000485001 0.001228033 0.000421428 0.000607046 -0.000470356 -0.000869296 0.001361884 -0.002533167 -0.001924243 0.001319318 0.001117734 0.000990209 -0.000092163 -0.001391176 0.001057736 -0.000959083 0.000012852 -0.000111843 -0.001626555 -0.000106861 -0.000707113 0.000486166 0.000741280 -0.000677951 0.000743441 0.000654656 -0.002600840 0.001557895 0.000308456 0.003599128 0.001427135 -0.001255864 0.000629366 -0.004547072 0.002012013 0.000944959 -0.000282402 -0.000327205 0.000224696 0.000557916 -0.001068919 0.001257082 -0.000292897 0.000624975 -0.000679550 0.002065579 0.001546503 0.001929819 -0.002939345 -0.003240644 0.000351343 -0.001076830 0.003516531 0.000521723 0.003383718 -0.002380324 -0.002064772 -0.000681897 -0.001414925 0.002202059 -0.002278544 -0.000280775 -0.001019871 -0.001510609 -0.002839079 0.002306864 0.000387999 0.002244312 0.001164840 -0.001527406 -0.000803904 -0.000562013 0.001802692 -0.001647592 0.002813558 -0.000074240 -0.000527057 -0.001373167 0.000614189 0.004547072 0.001653060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55729057342 -1147.55729079268 -0.000000219258 -1147.55729079262 0.000000000060 -1147.55729079561 -0.000000002994 -1147.55729079570 -0.000000000086 -1147.55729080 5 1.143865890081e+03 -5.587508502505e+03 1.850731218630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36319.300S Tue Nov 5 12:30:45 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.616731 0.398953 0.299674 -0.781271 0.430234 -0.693063 0.383640 0.311876 0.314538 -0.812230 0.423399 -0.616924 0.307410 -0.752753 0.322173 0.320162 -0.683212 0.489183 0.444461 -0.637149 0.371164 0.358504 -0.769362 0.433117 0.493763 -0.891381 0.524721 0.416474 -0.622975 0.298107 0.346222 -0.798370 0.414982 0.410168 -0.638802 0.286369 0.363494 -0.709700 0.376658 0.321512 -0.648042 0.327411 0.341430 0.371226 0.355627 0.415308 1.00000 -19.27692 -19.26635 -19.26258 -19.26021 -19.26010 -19.24781 -19.24301 -19.24227 -19.23988 -19.23781 -19.23587 -19.23584 -19.23447 -19.23213 -19.21632 -1.18519 -1.16154 -1.15224 -1.14940 -1.14683 -1.13898 -1.13774 -1.13327 -1.13012 -1.12798 -1.11953 -1.11883 -1.11629 -1.11342 -1.10042 -0.68542 -0.68418 -0.68253 -0.67633 -0.67174 -0.67003 -0.66257 -0.66133 -0.65721 -0.65590 -0.65469 -0.65106 -0.64719 -0.64451 -0.64336 -0.63214 -0.56807 -0.56551 -0.55517 -0.54869 -0.54465 -0.52646 -0.52493 -0.52221 -0.52073 -0.51312 -0.50536 -0.49382 -0.49242 -0.48640 -0.47241 -0.46354 -0.45854 -0.45589 -0.45195 -0.44932 -0.44795 -0.44045 -0.43923 -0.43783 -0.43622 -0.43361 -0.42966 -0.42569 -0.41566 -0.12213 -0.09833 -0.08989 -0.08008 -0.06962 -0.06542 -0.05187 -0.04764 -0.03873 -0.02881 -0.01615 -0.01046 -0.00541 -0.00405 0.00380 0.00466 0.00563 0.01227 0.01852 0.02044 0.02560 0.03061 0.03793 0.03957 0.04644 0.04749 0.05242 0.05693 0.06104 0.06644 0.07049 0.07363 0.07780 0.08012 0.08781 0.08829 0.09309 0.09569 0.10255 0.10643 0.11261 0.11659 0.11839 0.12159 0.12621 0.13009 0.13206 0.13436 0.13968 0.14145 0.14589 0.14834 0.15105 0.15233 0.15320 0.15752 0.16017 0.16254 0.16593 0.16995 0.17482 0.17749 0.18390 0.18984 0.19204 0.19376 0.19680 0.19953 0.20866 0.21042 0.22036 0.22065 0.22639 0.23872 0.24689 0.25198 0.25893 0.26341 0.27515 0.28352 0.30005 0.30743 0.31478 0.33787 0.34555 0.34688 0.36373 0.36888 0.37701 0.38102 0.38844 0.40673 0.40933 0.41392 0.41404 0.42648 0.42727 0.43727 0.44390 0.45725 0.46340 0.46800 0.47418 0.47865 0.48720 0.48780 0.50306 0.50721 0.51222 0.51960 0.52905 0.53683 0.53936 0.54652 0.55642 0.57040 0.57301 0.58095 0.58537 0.60076 0.60555 0.60691 0.80008 0.81119 0.82539 0.83875 0.85086 0.85429 0.85857 0.86509 0.86575 0.87291 0.87738 0.88035 0.89111 0.90210 0.90780 0.91721 0.91904 0.92456 0.93143 0.93410 0.94048 0.94308 0.94703 0.95160 0.95295 0.95581 0.96280 0.96569 0.97020 0.97900 0.98407 0.98870 1.00069 1.00439 1.00707 1.00995 1.01553 1.02106 1.02908 1.03323 1.04095 1.04716 1.05622 1.07115 1.09879 1.10864 1.13167 1.13951 1.14433 1.15034 1.16313 1.16593 1.17149 1.17467 1.18108 1.18770 1.19168 1.20490 1.21455 1.22143 1.22612 1.23408 1.23667 1.23825 1.25482 1.26127 1.26838 1.27837 1.29531 1.30011 1.30424 1.30923 1.31402 1.33689 1.33844 1.34395 1.36442 1.36758 1.37602 1.37918 1.38674 1.39348 1.40602 1.41305 1.41580 1.43134 1.43512 1.44572 1.45487 1.45904 1.46382 1.47701 1.47972 1.49077 1.49175 1.50288 1.51608 1.53114 1.53786 1.54665 1.55749 1.56080 1.56961 1.58007 1.58898 1.59914 1.60977 1.63708 1.64434 1.64520 1.66295 1.67561 1.68131 1.69192 1.70296 1.71219 1.73634 1.73799 1.76157 1.77455 1.80013 1.85617 1.89829 1.91276 1.91442 1.92105 1.92339 1.92666 1.94131 1.96476 2.07142 2.09445 2.10776 2.11056 2.12831 2.13668 2.14616 2.15882 2.17920 2.18180 2.19063 2.20058 2.20265 2.22149 2.23209 2.23924 2.24437 2.25867 2.26415 2.27656 2.28883 2.30323 2.31604 2.35155 2.35434 2.36621 2.40154 2.42698 2.43047 2.43883 2.45463 2.46909 2.51627 2.52235 2.53398 2.54354 2.55557 2.57870 2.58585 2.59209 2.60778 2.62733 2.65310 2.66058 2.66777 2.68034 2.69280 2.71156 2.72338 2.74235 2.75497 2.76414 2.79007 2.81924 2.94315 2.94704 2.95710 2.96860 2.97759 2.98122 2.99288 2.99760 2.99917 3.00399 3.00786 3.01153 3.01254 3.01908 3.02811 3.03254 3.04056 3.04289 3.04527 3.05232 3.05491 3.06642 3.06814 3.08267 3.10128 3.10407 3.13098 3.15631 3.16990 3.17941 3.18267 3.18732 3.19681 3.20144 3.20431 3.20649 3.21225 3.21624 3.21861 3.23045 3.23339 3.23943 3.24243 3.25555 3.48801 3.56737 3.57066 3.57489 3.58686 3.60259 3.60369 3.61430 3.61664 3.62442 3.63805 3.63959 3.64597 3.65223 3.67517 3.73741 3.75786 3.77209 3.78050 3.78681 3.78791 3.79775 3.80110 3.80437 3.80813 3.82761 3.83461 3.84309 3.84766 3.86584 3.87003 4.80949 4.85564 4.86129 4.86501 4.89437 4.89982 4.90840 4.91521 4.92992 4.93507 4.94580 4.95679 4.97166 5.01108 5.06322 5.22600 5.25532 5.27055 5.28499 5.28664 5.30560 5.31985 5.32595 5.35249 5.36617 5.37496 5.39931 5.41131 5.42852 5.49607 5.52441 5.54226 5.54464 5.55149 5.55881 5.56565 5.57524 5.58382 5.60116 5.60899 5.61452 5.62109 5.63593 5.64843 5.72763 49.73821 49.75739 49.77040 49.77586 49.78283 49.78671 49.80173 49.80982 49.81342 49.82226 49.83258 49.83866 49.84714 49.85403 49.85759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.648862 0.399550 0.303215 -0.758667 0.417516 -0.685008 0.379354 0.311853 0.313516 -0.789950 0.409799 -0.626579 0.307807 -0.741604 0.320322 0.320579 -0.659277 0.483599 0.437248 -0.653908 0.373990 0.356425 -0.745487 0.415332 0.505549 -0.873991 0.519423 0.408446 -0.659900 0.323414 0.352129 -0.772507 0.395918 0.403793 -0.664784 0.306387 0.360983 -0.701547 0.369570 0.322341 -0.653922 0.335427 0.345288 0.364948 0.368086 0.404190 1.00000 -1.27202599e+00 1.60534732e+00 3.07564441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2332 4.0804 0.7818 5.2644 -12.6576 -44.0372 -93.8500 3.6666 -11.6836 -5.6426 37.5240 6.1444 -43.6684 3.6666 -11.6836 -5.6426 -238.4326 63.8627 21.9268 59.3890 -23.9322 1.5259 -0.2152 46.8832 7.9847 8.6422 -638.2850 -1876.5942 -1233.4589 179.1700 -167.7181 -41.2119 -246.3892 -49.6206 46.4350 -609.1123 -573.4123 -561.5828 71.4837 -6.1097 68.7120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.5572908 6.415E-9 5.537E-6 8.3554865,19.0011141,-27.3566006,8.2047391,-3.9820934,-18.8231447 C01 [X(H31O15)] -2.0198023 -0.1785397 0.4222656 -0.000005057 0.000014128 -0.000007632 -0.000004519 -0.000008211 0.000000468 -0.000000998 -0.000002840 -0.000002525 0.000002987 0.000004881 0.000006498 0.000000220 -0.000002649 -0.000001035 -0.000002845 -0.000006847 0.000000493 0.000005450 0.000002862 0.000004609 0.000000672 -0.000004213 -0.000004921 0.000000357 0.000005424 -0.000001302 0.000003389 0.000010999 -0.000002022 -0.000001256 -0.000010502 -0.000008302 -0.000001208 0.000003830 -0.000001360 -0.000001150 -0.000002842 0.000001828 -0.000003883 0.000006994 0.000002743 -0.000001044 -0.000001289 0.000001427 -0.000000540 -0.000004802 0.000000027 0.000002965 0.000007042 -0.000002753 -0.000012526 -0.000006584 0.000002578 0.000002474 -0.000000669 -0.000000917 0.000003576 -0.000003595 0.000006205 0.000004955 0.000009341 -0.000005610 -0.000008063 0.000000656 0.000000938 -0.000002951 0.000000696 0.000002653 -0.000005243 0.000003814 -0.000001120 0.000004479 -0.000005579 0.000003179 0.000005099 -0.000001102 0.000004433 -0.000003095 0.000005350 -0.000001335 -0.000005716 -0.000001805 -0.000007228 -0.000002391 -0.000003909 0.000000567 -0.000000524 0.000007003 -0.000001937 0.000002956 0.000001279 0.000002110 -0.000017190 0.000005599 0.000015658 0.000008005 0.000000575 -0.000003244 0.000000345 -0.000000822 -0.000014045 0.000005569 -0.000002602 0.000015548 -0.000002000 0.000004170 -0.000004839 0.000005860 -0.000005333 -0.000007188 0.000006813 -0.000004250 0.000010155 -0.000004602 0.000006192 -0.000000015 0.000000206 0.000001046 0.000000044 -0.000002816 0.000004234 -0.000005171 0.000001600 -0.000003678 -0.000001255 0.000014917 -0.000013505 0.000003865 0.000010454 -0.000002803 0.000002678 -0.000005038 -0.000003628 0.000000877 0.000001308 -0.000002056 -0.000003826 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.075,-.1673,2.1167;-.8519,.9185,1.5205;-2.7571,-5.5457,.3039;1.2884,-2.5219,1.3183;1.5646,-1.6435,1.7226;-3.2288,.7706,-.8914;-3.064,.5194,.0466;1.6588,-3.2159,1.8748;-4.1804,.7035,-1.0311;-.0691,1.492,1.4034;-.3932,2.4015,1.5826;-2.6246,-4.9363,1.0379;-2.9566,-5.3805,1.8251;-2.3587,-.1463,1.5327;-2.8302,-.1323,2.373;5.0278,.1278,.3433;.7623,-.4741,-2.3355;-.1623,-.891,-2.1627;.7267,.4555,-1.9463;2.5029,-1.7243,-1.0668;3.197,-1.1275,-.7134;2.1224,-2.1807,-.2888;4.087,.1893,.1459;3.9443,1.0454,-.3267;1.5099,-1.0214,-1.8289;-1.3832,-2.4997,.7576;-1.8178,-3.367,.894;-.4341,-2.5991,1.005;-1.3459,3.8655,1.2633;-1.3076,4.7677,1.594;-1.5934,3.9013,.3234;.6003,1.8548,-1.1804;.4043,1.681,-.2225;-.1506,2.4088,-1.4744;3.3182,2.4333,-1.0927;3.7203,2.9741,-1.7783;2.354,2.4239,-1.2432;-1.8653,3.1285,-1.433;-2.453,2.3504,-1.3143;-2.228,3.6471,-2.1595;-1.5359,-1.3872,-1.769;-2.1966,-.6809,-1.6574;2.844,.0849,1.5737;-1.5235,-1.8838,-.9225;1.4161,.5448,2.0223;-2.0626,-1.0809,1.3721; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OH3O CONF77 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.075,-.1673,2.1167;-.8519,.9185,1.5205;-2.7571,-5.5457,.3039;1.2884,-2.5219,1.3183;1.5646,-1.6435,1.7226;-3.2288,.7706,-.8914;-3.064,.5194,.0466;1.6588,-3.2159,1.8748;-4.1804,.7035,-1.0311;-.0691,1.492,1.4034;-.3932,2.4015,1.5826;-2.6246,-4.9363,1.0379;-2.9566,-5.3805,1.8251;-2.3587,-.1463,1.5327;-2.8302,-.1323,2.373;5.0278,.1278,.3433;.7623,-.4741,-2.3355;-.1623,-.891,-2.1627;.7267,.4555,-1.9463;2.5029,-1.7243,-1.0668;3.197,-1.1275,-.7134;2.1224,-2.1807,-.2888;4.087,.1893,.1459;3.9443,1.0454,-.3267;1.5099,-1.0214,-1.8289;-1.3832,-2.4997,.7576;-1.8178,-3.367,.894;-.4341,-2.5991,1.005;-1.3459,3.8655,1.2633;-1.3076,4.7677,1.594;-1.5934,3.9013,.3234;.6003,1.8548,-1.1804;.4043,1.681,-.2225;-.1506,2.4088,-1.4744;3.3182,2.4333,-1.0927;3.7203,2.9741,-1.7783;2.354,2.4239,-1.2432;-1.8653,3.1285,-1.433;-2.453,2.3504,-1.3143;-2.228,3.6471,-2.1595;-1.5359,-1.3872,-1.769;-2.1966,-.6809,-1.6574;2.844,.0849,1.5737;-1.5235,-1.8838,-.9225;1.4161,.5448,2.0223;-2.0626,-1.0809,1.3721; Optimization 14H2OH3O CONF77 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF77/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 11 12 12 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 26 29 29 32 32 32 34 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 14 11 33 45 29 13 27 15 46 23 18 19 25 41 32 21 22 25 23 24 43 35 27 28 44 46 30 31 33 34 37 38 36 37 39 40 42 44 1.611 0.9745 0.9748 0.9774 1.8451 0.9632 1.0056 0.9636 1.8425 1.7524 0.9849 0.9641 1.8101 1.7746 0.982 1.7039 1.867 1.7756 0.9628 1.7705 0.9636 0.9935 0.9632 1.0289 1.0083 1.0559 1.5126 1.6002 0.9813 0.9789 1.4356 1.8068 0.9883 1.8959 1.7044 0.9796 0.9859 1.795 1.6888 0.9616 0.9726 0.9931 0.9784 1.8448 1.8601 0.9614 0.9759 0.9823 0.9634 0.9736 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 5 43 5 5 5 8 8 22 7 7 9 2 2 2 11 11 33 10 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 20 4 16 16 16 21 21 24 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 24 24 36 32 34 34 39 18 18 42 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 37 38 38 38 41 41 41 43 45 43 45 45 8 22 28 22 28 28 9 39 39 11 33 45 33 45 45 29 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 23 20 21 24 43 24 43 43 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 37 35 39 40 40 42 44 44 23 10 110.5379 115.5656 106.883 106.9378 93.7024 112.3562 117.5872 116.7022 107.2833 106.5868 111.9239 116.7377 104.9027 113.6948 107.4401 99.3855 132.2178 98.7179 155.2188 106.4855 124.1614 129.2323 95.8835 113.3922 107.3645 122.0251 109.6293 107.4897 106.0813 110.2224 108.5264 105.7962 112.4965 112.4129 164.3688 162.8402 122.1465 107.1196 118.8532 109.4304 89.716 108.2495 107.6284 113.5425 120.975 110.1665 112.3787 91.1955 133.6578 109.9137 107.934 108.919 114.3312 100.2763 103.7335 105.9297 123.0026 156.9166 128.6709 115.1115 107.9796 159.5413 104.3435 122.579 106.9923 114.0855 112.2725 106.0665 162.024 160.1239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 10 1 6 17 17 23 17 12 4 10 6 26 14 10 1 6 17 17 23 17 12 4 10 6 26 14 2 5 7 18 19 24 25 27 28 33 39 44 46 2 5 7 18 19 24 25 27 28 33 39 44 46 14 4 14 41 32 35 20 26 26 32 38 41 26 14 4 14 41 32 35 20 26 26 32 38 41 26 4 2 17 1 1 2 2 8 2 3 1 7 1 4 2 17 1 1 2 2 8 2 3 1 7 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 -2 180.621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2834 163.9299 174.7366 175.2327 167.3754 176.5735 181.75 172.5184 181.6242 167.4261 173.1028 175.008 186.5559 169.3259 182.8752 175.309 184.536 184.0237 180.6538 176.7639 174.3404 174.0453 179.5822 171.5018 193.461 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 43 43 43 45 45 45 5 45 5 43 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 7 7 9 9 11 11 11 33 33 33 45 45 45 5 8 28 2 33 45 2 2 2 11 11 11 45 45 45 2 11 33 10 10 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 25 21 25 20 20 20 16 16 21 21 43 43 16 21 24 27 27 28 28 46 46 11 19 33 37 19 33 34 32 32 24 36 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 32 32 32 32 32 32 34 34 35 35 4 4 4 4 4 4 43 43 45 45 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 38 38 38 38 14 14 14 14 14 14 14 14 14 22 22 22 11 11 11 32 32 32 32 32 32 32 32 32 45 45 45 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 21 21 22 22 23 23 23 35 35 35 35 35 35 43 43 43 41 41 41 41 41 41 30 34 34 34 37 37 37 38 38 37 37 8 22 28 8 22 28 23 23 10 10 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 34 40 34 40 7 15 46 7 15 46 7 15 46 20 20 20 29 29 29 19 34 37 19 34 37 19 34 37 1 1 1 30 31 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 23 23 4 4 16 24 43 36 37 36 37 36 37 1 1 1 18 42 18 42 18 42 31 38 38 38 35 35 35 39 40 32 32 96.2643 -22.5611 -130.4639 -144.7035 96.4711 -11.4317 26.0279 -100.5057 -26.6713 96.8062 -144.6099 90.29 -6.6115 -19.8197 -144.9198 118.1787 115.5468 -9.5533 -106.4547 -154.789 -31.412 96.1218 -19.3779 103.9991 -128.4671 73.1154 -155.7477 -163.1831 -32.0463 69.1199 -59.1955 -178.9586 -36.8651 -165.1806 75.0563 -144.1526 87.532 -32.2311 -29.5528 -140.8499 85.2387 -67.055 50.6865 161.6274 -51.4593 69.6651 -160.585 -161.2867 -40.1622 89.5877 62.9937 -175.8818 -46.1319 56.154 -173.3781 -62.1613 -164.1484 -21.1747 -96.1791 25.3358 130.8918 79.864 -158.621 -53.065 160.8772 27.894 -82.4669 -99.9697 127.047 16.6861 36.8196 -96.1637 153.4754 -142.7948 -24.513 -28.1243 90.1574 59.3175 -54.893 169.9922 -57.1341 -171.3446 53.5406 25.1791 -93.5585 140.5173 21.7798 -65.1501 57.9456 60.1162 -63.0325 159.3225 -74.4959 34.7926 38.2755 -179.1046 -98.6615 43.9584 168.5246 -48.8555 -132.0232 -4.8104 105.5944 -133.8096 104.8741 -11.3626 -132.6789 101.7771 -19.5392 143.481 96.8746 -21.6031 -141.3139 -61.7375 51.4924 170.1621 -48.1167 -169.5411 5.7306 157.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00025 0.00034 0.00038 0.00049 0.00063 0.00067 0.00072 0.00076 0.00091 0.00130 0.00144 0.00189 0.00208 0.00215 0.00268 0.00301 0.00355 0.00368 0.00393 0.00409 0.00438 0.00458 0.00507 0.00528 0.00548 0.00623 0.00656 0.00665 0.00673 0.00707 0.00766 0.00801 0.00806 0.00834 0.00878 0.00955 0.00970 0.00998 0.01018 0.01061 0.01102 0.01135 0.01169 0.01201 0.01209 0.01248 0.01261 0.01296 0.01348 0.01401 0.01466 0.01506 0.01571 0.01597 0.01621 0.01673 0.01678 0.01724 0.01757 0.01805 0.01833 0.01855 0.01890 0.01970 0.02018 0.02068 0.02120 0.02161 0.02298 0.02350 0.02426 0.02520 0.02570 0.02667 0.02734 0.02886 0.03232 0.03347 0.03543 0.03650 0.03818 0.03856 0.04265 0.04371 0.04550 0.04648 0.05046 0.05375 0.05748 0.06098 0.06249 0.06914 0.07486 0.07749 0.08364 0.08620 0.09205 0.10355 0.11717 0.26108 0.26836 0.31801 0.33071 0.35499 0.39020 0.39674 0.41338 0.42806 0.43667 0.44275 0.45056 0.45430 0.45600 0.46438 0.46879 0.47287 0.47801 0.47925 0.48067 0.48260 0.48272 0.49535 0.53316 0.53437 0.53474 0.53507 0.53595 0.53643 0.54056 0.54251 0.54277 Angle between quadratic step and forces= 77.76 degrees. 1 2 0.00089707 0.00000097 0.00000093 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.04428 1.84160 1.84207 1.84711 3.48678 1.82011 1.90026 1.82094 3.48191 3.31154 1.86125 1.82187 3.42068 3.35353 1.85570 3.21991 3.52818 3.35546 1.81951 3.34570 1.82093 1.87740 1.82014 1.94439 1.90548 1.99544 2.85840 3.02391 1.85440 1.84993 2.71286 3.41433 1.86759 3.58277 3.22088 1.85118 1.86308 3.39202 3.19128 1.81720 1.83791 1.87674 1.84886 3.48621 3.51507 1.81677 1.84411 1.85622 1.82063 1.83975 1.85473 1.92925 2.01700 1.86546 1.86642 1.63542 1.96099 2.05228 2.03684 1.87245 1.86029 1.95344 2.03746 1.83090 1.98435 1.87518 1.73460 2.30764 1.72295 2.70908 1.85852 2.16702 2.25553 1.67348 1.97907 1.87386 2.12974 1.91339 1.87605 1.85147 1.92374 1.89414 1.84649 1.96343 1.96198 2.86878 2.84210 2.13186 1.86959 2.07438 1.90992 1.56584 1.88931 1.87847 1.98169 2.11141 1.92277 1.96138 1.59166 2.33277 1.91836 1.88380 1.90099 1.99546 1.75015 1.81049 1.84882 2.14680 2.73871 2.24573 2.00907 1.88460 2.78452 1.82114 2.13941 1.86737 1.99117 1.95952 1.85121 2.82785 2.79469 3.15243 3.12909 2.86112 3.04973 3.05839 2.92125 3.08179 3.17214 3.01101 3.16994 2.92214 3.02121 3.05447 3.25601 2.95529 3.19177 3.05972 3.22076 3.21182 3.15300 3.08511 3.04281 3.03766 3.13430 2.99327 3.37653 1.68013 -0.39377 -2.27702 -2.52555 1.68374 -0.19952 0.45427 -1.75416 -0.46550 1.68959 -2.52392 1.57586 -0.11539 -0.34592 -2.52933 2.06261 2.01667 -0.16674 -1.85799 -2.70158 -0.54824 1.67764 -0.33821 1.81513 -2.24217 1.27611 -2.71831 -2.84808 -0.55931 1.20637 -1.03316 -3.12342 -0.64342 -2.88295 1.30998 -2.51594 1.52772 -0.56254 -0.51579 -2.45829 1.48770 -1.17033 0.88465 2.82093 -0.89813 1.21589 -2.80274 -2.81498 -0.70096 1.56360 1.09945 -3.06972 -0.80515 0.98007 -3.02602 -1.08492 -2.86493 -0.36957 -1.67864 0.44219 2.28449 1.39389 -2.76846 -0.92616 2.80784 0.48684 -1.43932 -1.74480 2.21739 0.29123 0.64262 -1.67837 2.67865 -2.49224 -0.42783 -0.49086 1.57354 1.03529 -0.95806 2.96692 -0.99718 -2.99053 0.93446 0.43946 -1.63290 2.45249 0.38013 -1.13708 1.01134 1.04922 -1.10012 2.78070 -1.30020 0.60725 0.66803 -3.12596 -1.72197 0.76722 2.94131 -0.85269 -2.30424 -0.08396 1.84297 -2.33542 1.83040 -0.19831 -2.31568 1.77635 -0.34102 2.50422 1.69078 -0.37705 -2.46639 -1.07752 0.89871 2.96989 -0.83980 -2.95905 0.10002 2.74164 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.584587 4.511228 3.694012 6.362439 6.444418 7.235307 5.702963 6.035973 0.000000 5.013266 3.777876 4.054042 3.651786 4.073199 3.155108 3.014531 4.441500 3.710058 4.349873 5.090835 3.791270 4.672238 3.121627 3.954145 6.969124 3.034620 2.092036 3.403518 4.032163 4.785318 3.712470 6.076013 6.231538 3.281309 1.794977 2.363525 2.326826 6.153340 7.114854 5.918126 4.307454 4.112674 4.540490 6.489116 7.199252 5.804698 5.049797 4.352691 5.711082 0.981482 1.562052 5.402010 0.000000 0.974779 2.352682 7.580377 3.149026 2.213762 5.487749 4.896415 3.771395 6.377192 1.867035 2.629461 6.880319 7.366651 3.868611 4.314222 4.004659 4.522752 4.697579 4.029042 3.984065 3.667718 3.642553 3.283468 3.487167 4.158525 4.324847 5.199299 3.787092 4.385364 5.043258 4.817534 3.555108 2.711729 4.260918 4.109420 5.065132 3.882553 5.420482 5.418718 6.355302 5.178875 5.300316 1.565784 4.817814 0.000000 4.302212 2.342147 4.642950 3.648013 3.687229 3.148266 2.306676 4.319638 3.666694 3.255016 3.867608 3.910398 4.414774 0.993476 1.578263 7.265860 4.700450 4.017694 4.599190 5.215904 5.658140 4.634842 6.398033 6.594671 4.797121 1.688753 2.348263 2.256470 4.999272 5.901301 5.112970 4.714320 4.031906 4.892490 6.883139 7.733711 6.215322 5.062279 4.375306 5.903654 3.199618 3.058686 5.047178 2.490045 3.894472 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5983,-1.9769,2.1382;.0803,1.1163,1.6233;-6.1241,-.5494,-.7488;-1.6513,-2.4845,.9208;-.8387,-2.2865,1.4791;-.884,3.2022,-.8682;-1.1634,2.8781,.0189;-2.1313,-3.1924,1.3648;-1.4131,3.9864,-1.0539;.9878,.7535,1.6359;1.5507,1.4923,1.9547;-5.6661,-.3872,.0828;-6.341,-.3795,.7694;-1.5987,1.8469,1.396;-1.9716,2.2087,2.2075;2.6774,-4.2407,.5561;.3927,-.7656,-2.3484;-.4669,-.2036,-2.2849;1.0881,-.2742,-1.8083;.0435,-2.9708,-1.2451;.8467,-3.2724,-.7687;-.6654,-2.9275,-.5714;2.2711,-3.3956,.336;2.9916,-2.8024,.0108;.2404,-1.7159,-1.914;-2.9326,-.1637,.2696;-3.9078,-.2515,.2394;-2.562,-1.0385,.5328;2.3327,3.0832,1.853;3.0534,3.5006,2.3337;2.389,3.3659,.9241;2.0673,.5173,-.8207;1.6614,.54,.0854;2.1884,1.462,-1.0447;3.9539,-1.5042,-.531;4.7295,-1.5273,-1.0986;3.4683,-.6786,-.718;1.8904,3.2955,-.9474;.913,3.3855,-.9857;2.2555,3.9151,-1.5884;-1.6633,.6874,-2.0347;-1.4347,1.6113,-1.8299;1.2999,-2.4708,1.6761;-2.2125,.3709,-1.2853;.8666,-1.0398,2.1411;-2.2004,1.1179,1.09; 0.2865327 0.2440521 0.1779852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.44D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 515 515 515 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55729079572 -1147.55729080 1 1.143865863850e+03 -5.587508518650e+03 1.850731261005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.27D+01 1.16D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.54D+00 1.79D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.16D-02 1.36D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.99D-05 8.83D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.54D-08 3.81D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.41D-11 7.62D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.12D-14 2.64D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 5.49D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 773 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.765 0.964 135.150 -0.884 -1.660 118.222 156.380 1.338 154.759 -2.114 -2.510 145.704 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17707.700S Tue Nov 5 13:43:21 2024 -19.27692 -19.26635 -19.26258 -19.26021 -19.26010 -19.24780 -19.24301 -19.24227 -19.23988 -19.23781 -19.23587 -19.23584 -19.23447 -19.23213 -19.21632 -1.18519 -1.16154 -1.15224 -1.14940 -1.14683 -1.13898 -1.13774 -1.13327 -1.13012 -1.12798 -1.11953 -1.11883 -1.11629 -1.11341 -1.10042 -0.68542 -0.68418 -0.68253 -0.67633 -0.67174 -0.67003 -0.66257 -0.66133 -0.65721 -0.65590 -0.65468 -0.65106 -0.64719 -0.64451 -0.64336 -0.63214 -0.56807 -0.56551 -0.55517 -0.54869 -0.54465 -0.52646 -0.52493 -0.52221 -0.52073 -0.51312 -0.50536 -0.49382 -0.49242 -0.48640 -0.47241 -0.46354 -0.45854 -0.45589 -0.45195 -0.44932 -0.44795 -0.44045 -0.43923 -0.43782 -0.43622 -0.43361 -0.42966 -0.42569 -0.41566 -0.12213 -0.09833 -0.08989 -0.08008 -0.06962 -0.06542 -0.05187 -0.04764 -0.03873 -0.02881 -0.01615 -0.01046 -0.00541 -0.00405 0.00380 0.00467 0.00563 0.01227 0.01852 0.02044 0.02560 0.03061 0.03793 0.03957 0.04644 0.04749 0.05242 0.05693 0.06104 0.06644 0.07049 0.07363 0.07780 0.08012 0.08781 0.08829 0.09309 0.09569 0.10255 0.10643 0.11261 0.11659 0.11839 0.12159 0.12621 0.13009 0.13206 0.13436 0.13968 0.14145 0.14589 0.14834 0.15105 0.15233 0.15320 0.15752 0.16017 0.16254 0.16593 0.16995 0.17482 0.17749 0.18390 0.18984 0.19204 0.19376 0.19680 0.19953 0.20866 0.21042 0.22036 0.22065 0.22639 0.23872 0.24689 0.25198 0.25893 0.26341 0.27515 0.28352 0.30005 0.30743 0.31478 0.33787 0.34555 0.34688 0.36373 0.36888 0.37701 0.38102 0.38844 0.40673 0.40933 0.41392 0.41404 0.42648 0.42727 0.43727 0.44390 0.45725 0.46340 0.46800 0.47418 0.47865 0.48720 0.48780 0.50306 0.50721 0.51222 0.51960 0.52905 0.53683 0.53936 0.54652 0.55642 0.57040 0.57301 0.58095 0.58537 0.60076 0.60555 0.60691 0.80008 0.81119 0.82539 0.83875 0.85086 0.85429 0.85857 0.86509 0.86575 0.87291 0.87738 0.88035 0.89111 0.90210 0.90780 0.91721 0.91904 0.92456 0.93143 0.93410 0.94048 0.94308 0.94703 0.95160 0.95295 0.95581 0.96280 0.96569 0.97020 0.97900 0.98407 0.98870 1.00069 1.00439 1.00707 1.00995 1.01553 1.02106 1.02908 1.03323 1.04095 1.04716 1.05622 1.07115 1.09879 1.10864 1.13167 1.13951 1.14433 1.15034 1.16313 1.16593 1.17149 1.17467 1.18108 1.18770 1.19168 1.20490 1.21455 1.22143 1.22612 1.23408 1.23667 1.23825 1.25482 1.26127 1.26838 1.27837 1.29531 1.30011 1.30424 1.30923 1.31402 1.33689 1.33844 1.34395 1.36442 1.36758 1.37602 1.37918 1.38674 1.39348 1.40602 1.41305 1.41580 1.43134 1.43512 1.44572 1.45487 1.45904 1.46382 1.47701 1.47972 1.49077 1.49175 1.50288 1.51608 1.53114 1.53786 1.54665 1.55749 1.56080 1.56961 1.58007 1.58898 1.59914 1.60977 1.63708 1.64434 1.64520 1.66295 1.67561 1.68131 1.69192 1.70296 1.71219 1.73634 1.73799 1.76157 1.77455 1.80013 1.85617 1.89829 1.91276 1.91442 1.92105 1.92339 1.92666 1.94131 1.96476 2.07142 2.09445 2.10776 2.11056 2.12831 2.13668 2.14616 2.15882 2.17920 2.18180 2.19063 2.20058 2.20265 2.22149 2.23209 2.23924 2.24437 2.25867 2.26416 2.27656 2.28883 2.30323 2.31604 2.35155 2.35434 2.36621 2.40154 2.42698 2.43047 2.43883 2.45463 2.46909 2.51627 2.52235 2.53398 2.54354 2.55557 2.57870 2.58585 2.59209 2.60778 2.62733 2.65310 2.66058 2.66777 2.68034 2.69280 2.71156 2.72338 2.74235 2.75497 2.76414 2.79007 2.81924 2.94315 2.94704 2.95710 2.96860 2.97759 2.98122 2.99288 2.99760 2.99917 3.00399 3.00786 3.01153 3.01254 3.01908 3.02811 3.03254 3.04056 3.04289 3.04527 3.05232 3.05491 3.06642 3.06814 3.08267 3.10128 3.10407 3.13098 3.15631 3.16990 3.17941 3.18267 3.18732 3.19681 3.20144 3.20431 3.20649 3.21225 3.21624 3.21861 3.23045 3.23339 3.23943 3.24243 3.25555 3.48801 3.56737 3.57066 3.57489 3.58686 3.60259 3.60369 3.61430 3.61664 3.62442 3.63805 3.63959 3.64597 3.65223 3.67517 3.73741 3.75786 3.77209 3.78050 3.78681 3.78791 3.79775 3.80110 3.80437 3.80813 3.82761 3.83461 3.84309 3.84766 3.86584 3.87003 4.80949 4.85564 4.86130 4.86501 4.89437 4.89982 4.90840 4.91521 4.92992 4.93507 4.94580 4.95679 4.97167 5.01108 5.06322 5.22600 5.25532 5.27055 5.28499 5.28664 5.30560 5.31985 5.32595 5.35249 5.36617 5.37496 5.39931 5.41131 5.42852 5.49607 5.52442 5.54226 5.54464 5.55149 5.55881 5.56565 5.57524 5.58382 5.60116 5.60899 5.61452 5.62109 5.63594 5.64843 5.72763 49.73821 49.75739 49.77040 49.77586 49.78283 49.78671 49.80173 49.80982 49.81342 49.82226 49.83258 49.83866 49.84714 49.85403 49.85759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.648863 0.399549 0.303215 -0.758667 0.417516 -0.685008 0.379354 0.311853 0.313516 -0.789949 0.409799 -0.626579 0.307807 -0.741604 0.320322 0.320578 -0.659277 0.483599 0.437248 -0.653907 0.373990 0.356425 -0.745487 0.415332 0.505548 -0.873991 0.519423 0.408446 -0.659900 0.323414 0.352129 -0.772506 0.395918 0.403792 -0.664785 0.306387 0.360983 -0.701547 0.369570 0.322341 -0.653921 0.335426 0.345288 0.364948 0.368086 0.404190 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.064512 -0.029298 0.007862 0.019399 -0.015557 -0.017092 0.767118 0.076508 -0.009576 0.053878 0.015643 0.027204 0.002585 -0.009636 0.046453 1.00000 -1.27202641e+00 1.60534654e+00 3.07562555e-01 1.37764914e+02 9.64268863e-01 1.35150208e+02 -8.83745640e-01 -1.65950413e+00 1.18222100e+02 -2.2245 -0.0009 -0.0006 -0.0004 1.9470 3.4456 26.5204 29.6126 34.5881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5201 29.6108 34.5863 46.6095 52.5674 56.6438 59.9259 66.0658 70.1667 74.0830 75.4352 80.7282 84.0488 87.1685 98.6610 104.2533 108.8661 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF77/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF77 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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1.895921 2.396822 3.818493 5.021447 5.840286 4.274647 5.651923 6.258161 5.984791 3.968804 3.424257 4.863987 3.584587 4.511228 3.694012 6.362439 6.444418 7.235307 5.702963 6.035973 0.000000 5.013266 3.777876 4.054042 3.651786 4.073199 3.155108 3.014531 4.441500 3.710058 4.349873 5.090835 3.791270 4.672238 3.121627 3.954145 6.969124 3.034620 2.092036 3.403518 4.032163 4.785318 3.712470 6.076013 6.231538 3.281309 1.794977 2.363525 2.326826 6.153340 7.114854 5.918126 4.307454 4.112674 4.540490 6.489116 7.199252 5.804698 5.049797 4.352691 5.711082 0.981482 1.562052 5.402010 0.000000 0.974779 2.352682 7.580377 3.149026 2.213762 5.487749 4.896415 3.771395 6.377192 1.867035 2.629461 6.880319 7.366651 3.868611 4.314222 4.004659 4.522752 4.697579 4.029042 3.984065 3.667718 3.642553 3.283468 3.487167 4.158525 4.324847 5.199299 3.787092 4.385364 5.043258 4.817534 3.555108 2.711729 4.260918 4.109420 5.065132 3.882553 5.420482 5.418718 6.355302 5.178875 5.300316 1.565784 4.817814 0.000000 4.302212 2.342147 4.642950 3.648013 3.687229 3.148266 2.306676 4.319638 3.666694 3.255016 3.867608 3.910398 4.414774 0.993476 1.578263 7.265860 4.700450 4.017694 4.599190 5.215904 5.658140 4.634842 6.398033 6.594671 4.797121 1.688753 2.348263 2.256470 4.999272 5.901301 5.112970 4.714320 4.031906 4.892490 6.883139 7.733711 6.215322 5.062279 4.375306 5.903654 3.199618 3.058686 5.047178 2.490045 3.894472 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5983,-1.9769,2.1382;.0803,1.1163,1.6233;-6.1241,-.5494,-.7488;-1.6513,-2.4845,.9208;-.8387,-2.2865,1.4791;-.884,3.2022,-.8682;-1.1634,2.8781,.0189;-2.1313,-3.1924,1.3648;-1.4131,3.9864,-1.0539;.9878,.7535,1.6359;1.5507,1.4923,1.9547;-5.6661,-.3872,.0828;-6.341,-.3795,.7694;-1.5987,1.8469,1.396;-1.9716,2.2087,2.2075;2.6774,-4.2407,.5561;.3927,-.7656,-2.3484;-.4669,-.2036,-2.2849;1.0881,-.2742,-1.8083;.0435,-2.9708,-1.2451;.8467,-3.2724,-.7687;-.6654,-2.9275,-.5714;2.2711,-3.3956,.336;2.9916,-2.8024,.0108;.2404,-1.7159,-1.914;-2.9326,-.1637,.2696;-3.9078,-.2515,.2394;-2.562,-1.0385,.5328;2.3327,3.0832,1.853;3.0534,3.5006,2.3337;2.389,3.3659,.9241;2.0673,.5173,-.8207;1.6614,.54,.0854;2.1884,1.462,-1.0447;3.9539,-1.5042,-.531;4.7295,-1.5273,-1.0986;3.4683,-.6786,-.718;1.8904,3.2955,-.9474;.913,3.3855,-.9857;2.2555,3.9151,-1.5884;-1.6633,.6874,-2.0347;-1.4347,1.6113,-1.8299;1.2999,-2.4708,1.6761;-2.2125,.3709,-1.2853;.8666,-1.0398,2.1411;-2.2004,1.1179,1.09; 0.2865327 0.2440521 0.1779852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.44D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 515 515 515 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55729079571 -1147.55729080 1 1.143865900158e+03 -5.587508528694e+03 1.850731234741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT172.900S Tue Nov 5 13:44:04 2024 -19.27692 -19.26635 -19.26258 -19.26021 -19.26010 -19.24781 -19.24301 -19.24228 -19.23988 -19.23781 -19.23587 -19.23584 -19.23447 -19.23213 -19.21632 -1.18519 -1.16154 -1.15224 -1.14940 -1.14683 -1.13898 -1.13774 -1.13327 -1.13012 -1.12798 -1.11953 -1.11883 -1.11629 -1.11342 -1.10042 -0.68542 -0.68418 -0.68253 -0.67633 -0.67174 -0.67003 -0.66257 -0.66133 -0.65721 -0.65590 -0.65469 -0.65106 -0.64719 -0.64451 -0.64336 -0.63214 -0.56807 -0.56551 -0.55517 -0.54869 -0.54465 -0.52646 -0.52493 -0.52221 -0.52073 -0.51312 -0.50536 -0.49382 -0.49242 -0.48640 -0.47241 -0.46354 -0.45854 -0.45589 -0.45195 -0.44932 -0.44795 -0.44045 -0.43923 -0.43783 -0.43622 -0.43361 -0.42966 -0.42569 -0.41566 -0.12213 -0.09833 -0.08989 -0.08008 -0.06962 -0.06542 -0.05187 -0.04764 -0.03873 -0.02881 -0.01615 -0.01046 -0.00541 -0.00405 0.00380 0.00466 0.00563 0.01227 0.01852 0.02044 0.02560 0.03061 0.03793 0.03957 0.04644 0.04749 0.05242 0.05693 0.06104 0.06644 0.07049 0.07363 0.07780 0.08012 0.08781 0.08829 0.09309 0.09569 0.10255 0.10643 0.11261 0.11659 0.11839 0.12159 0.12621 0.13009 0.13206 0.13436 0.13968 0.14145 0.14589 0.14834 0.15105 0.15233 0.15320 0.15752 0.16017 0.16254 0.16593 0.16995 0.17482 0.17749 0.18390 0.18984 0.19204 0.19376 0.19680 0.19953 0.20866 0.21042 0.22036 0.22065 0.22639 0.23872 0.24689 0.25198 0.25893 0.26341 0.27515 0.28352 0.30005 0.30743 0.31478 0.33787 0.34555 0.34688 0.36373 0.36888 0.37701 0.38102 0.38844 0.40673 0.40933 0.41392 0.41404 0.42648 0.42727 0.43727 0.44390 0.45725 0.46340 0.46800 0.47418 0.47865 0.48720 0.48780 0.50306 0.50721 0.51222 0.51960 0.52905 0.53683 0.53936 0.54652 0.55642 0.57040 0.57301 0.58095 0.58537 0.60076 0.60555 0.60691 0.80008 0.81119 0.82539 0.83875 0.85086 0.85429 0.85857 0.86509 0.86575 0.87291 0.87738 0.88035 0.89111 0.90210 0.90780 0.91721 0.91904 0.92456 0.93143 0.93410 0.94048 0.94308 0.94703 0.95160 0.95295 0.95581 0.96280 0.96569 0.97020 0.97900 0.98407 0.98870 1.00069 1.00438 1.00707 1.00995 1.01553 1.02106 1.02908 1.03323 1.04095 1.04716 1.05622 1.07115 1.09879 1.10864 1.13167 1.13951 1.14433 1.15034 1.16313 1.16593 1.17149 1.17467 1.18108 1.18770 1.19168 1.20490 1.21455 1.22143 1.22612 1.23408 1.23667 1.23825 1.25482 1.26127 1.26838 1.27837 1.29531 1.30011 1.30424 1.30923 1.31402 1.33689 1.33844 1.34395 1.36442 1.36758 1.37602 1.37918 1.38674 1.39348 1.40602 1.41305 1.41580 1.43134 1.43512 1.44572 1.45487 1.45904 1.46382 1.47701 1.47972 1.49077 1.49175 1.50288 1.51608 1.53114 1.53786 1.54665 1.55749 1.56080 1.56961 1.58007 1.58898 1.59914 1.60977 1.63708 1.64434 1.64520 1.66295 1.67561 1.68131 1.69192 1.70296 1.71219 1.73634 1.73799 1.76157 1.77455 1.80013 1.85617 1.89829 1.91276 1.91442 1.92105 1.92339 1.92666 1.94131 1.96476 2.07142 2.09445 2.10776 2.11056 2.12831 2.13668 2.14616 2.15882 2.17920 2.18180 2.19063 2.20058 2.20265 2.22149 2.23209 2.23924 2.24437 2.25867 2.26415 2.27656 2.28883 2.30323 2.31604 2.35155 2.35434 2.36621 2.40154 2.42698 2.43047 2.43883 2.45463 2.46909 2.51627 2.52235 2.53398 2.54354 2.55557 2.57870 2.58585 2.59209 2.60778 2.62733 2.65310 2.66058 2.66777 2.68034 2.69280 2.71156 2.72338 2.74235 2.75497 2.76414 2.79007 2.81924 2.94315 2.94704 2.95710 2.96860 2.97759 2.98122 2.99288 2.99760 2.99917 3.00399 3.00786 3.01153 3.01254 3.01908 3.02811 3.03254 3.04056 3.04289 3.04527 3.05232 3.05491 3.06642 3.06814 3.08267 3.10128 3.10407 3.13098 3.15631 3.16990 3.17941 3.18267 3.18732 3.19681 3.20144 3.20431 3.20649 3.21225 3.21624 3.21861 3.23045 3.23339 3.23943 3.24243 3.25555 3.48801 3.56737 3.57066 3.57489 3.58686 3.60259 3.60369 3.61430 3.61664 3.62442 3.63805 3.63959 3.64597 3.65223 3.67517 3.73741 3.75786 3.77209 3.78050 3.78681 3.78791 3.79775 3.80110 3.80437 3.80813 3.82761 3.83461 3.84309 3.84766 3.86584 3.87002 4.80949 4.85564 4.86129 4.86501 4.89437 4.89982 4.90840 4.91521 4.92992 4.93507 4.94580 4.95679 4.97166 5.01108 5.06322 5.22600 5.25532 5.27055 5.28499 5.28664 5.30560 5.31985 5.32595 5.35249 5.36617 5.37496 5.39931 5.41131 5.42852 5.49607 5.52441 5.54226 5.54464 5.55149 5.55881 5.56565 5.57524 5.58382 5.60116 5.60899 5.61452 5.62109 5.63593 5.64843 5.72763 49.73821 49.75739 49.77040 49.77586 49.78283 49.78671 49.80173 49.80982 49.81342 49.82226 49.83258 49.83866 49.84714 49.85403 49.85759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.648862 0.399550 0.303215 -0.758666 0.417515 -0.685008 0.379354 0.311853 0.313516 -0.789950 0.409799 -0.626579 0.307807 -0.741604 0.320321 0.320579 -0.659277 0.483599 0.437248 -0.653908 0.373991 0.356425 -0.745488 0.415333 0.505549 -0.873992 0.519423 0.408446 -0.659900 0.323414 0.352129 -0.772508 0.395918 0.403793 -0.664784 0.306387 0.360983 -0.701547 0.369570 0.322341 -0.653922 0.335427 0.345288 0.364948 0.368086 0.404190 1.00000 -3.2332 4.0804 0.7818 5.2644 -12.6576 -44.0372 -93.8500 3.6666 -11.6835 -5.6426 37.5240 6.1444 -43.6684 3.6666 -11.6835 -5.6426 -238.4325 63.8627 21.9267 59.3890 -23.9322 1.5259 -0.2152 46.8832 7.9847 8.6422 -638.2847 -1876.5939 -1233.4589 179.1698 -167.7181 -41.2120 -246.3893 -49.6206 46.4350 -609.1122 -573.4123 -561.5828 71.4837 -6.1097 68.7120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5572908 RMSD=7.200e-09 Dipole=-2.0198036,-0.1785397,0.4222666 Quadrupole=8.3554901,19.0011118,-27.3566018,8.2047402,-3.9820914,-18.8231442 PG=C01 [X(H31O15)] 0 2.0750210077 -0.1672742742 2.1166668619 0 -0.8518967621 0.9185145684 1.5204862573 0 -2.7571191196 -5.545660553 0.3039131819 0 1.2883614521 -2.5218699526 1.3183483614 0 1.5645700133 -1.6435404906 1.7226044379 0 -3.2288162372 0.7706075354 -0.8913890764 0 -3.0639870217 0.5193862568 0.0465912732 0 1.6587831152 -3.21587519 1.8748248181 0 -4.1803621767 0.7035054112 -1.0311404118 0 -0.0690754302 1.4919995295 1.4034052687 0 -0.3932160213 2.401476715 1.5825598787 0 -2.6246493077 -4.9362900773 1.0379413943 0 -2.956551071 -5.3804623071 1.8250985458 0 -2.3586928402 -0.1463351394 1.532732842 0 -2.8302262819 -0.1323356835 2.3729548825 0 5.0277764615 0.1278192563 0.3433024299 0 0.7623391492 -0.4740535181 -2.3354533038 0 -0.1623369429 -0.8909874327 -2.1627371884 0 0.7266886154 0.4554958548 -1.9463420426 0 2.502881541 -1.7243319576 -1.0668299638 0 3.1969992462 -1.1274690152 -0.7133938072 0 2.1223717006 -2.1806536053 -0.2888158977 0 4.0870437881 0.1892818512 0.1459418661 0 3.9442826355 1.0453776277 -0.326740303 0 1.5098996774 -1.0213825511 -1.8288963644 0 -1.3832191898 -2.4996791547 0.7576160268 0 -1.8177743282 -3.3669637982 0.8940090803 0 -0.4340596164 -2.5991128845 1.0050098115 0 -1.3459010603 3.8654898253 1.2633055504 0 -1.3076441997 4.7676552796 1.5939896326 0 -1.5933506216 3.9012809781 0.3234124467 0 0.600322599 1.8547803862 -1.1804275277 0 0.4042972666 1.6809670746 -0.2224794416 0 -0.1505787928 2.4088299587 -1.4743586533 0 3.318178209 2.4333259974 -1.0926548539 0 3.7203370786 2.9740542587 -1.7783363901 0 2.3540463592 2.4238841884 -1.2432211472 0 -1.8653089625 3.1285156757 -1.4329580747 0 -2.452981712 2.3504359298 -1.3142877364 0 -2.2279638403 3.6470671362 -2.1594557952 0 -1.5359255371 -1.3871657115 -1.7690184592 0 -2.1965809791 -0.6808509139 -1.6573772857 0 2.8439605059 0.0848837665 1.5736536213 0 -1.5235432831 -1.8837813593 -0.9225395574 0 1.4160673066 0.5448115314 2.0222799511 0 -2.0625869087 -1.0809483734 1.372066016 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.075,-.1673,2.1167;-.8519,.9185,1.5205;-2.7571,-5.5457,.3039;1.2884,-2.5219,1.3183;1.5646,-1.6435,1.7226;-3.2288,.7706,-.8914;-3.064,.5194,.0466;1.6588,-3.2159,1.8748;-4.1804,.7035,-1.0311;-.0691,1.492,1.4034;-.3932,2.4015,1.5826;-2.6246,-4.9363,1.0379;-2.9566,-5.3805,1.8251;-2.3587,-.1463,1.5327;-2.8302,-.1323,2.373;5.0278,.1278,.3433;.7623,-.4741,-2.3355;-.1623,-.891,-2.1627;.7267,.4555,-1.9463;2.5029,-1.7243,-1.0668;3.197,-1.1275,-.7134;2.1224,-2.1807,-.2888;4.087,.1893,.1459;3.9443,1.0454,-.3267;1.5099,-1.0214,-1.8289;-1.3832,-2.4997,.7576;-1.8178,-3.367,.894;-.4341,-2.5991,1.005;-1.3459,3.8655,1.2633;-1.3076,4.7677,1.594;-1.5934,3.9013,.3234;.6003,1.8548,-1.1804;.4043,1.681,-.2225;-.1506,2.4088,-1.4744;3.3182,2.4333,-1.0927;3.7203,2.9741,-1.7783;2.354,2.4239,-1.2432;-1.8653,3.1285,-1.433;-2.453,2.3504,-1.3143;-2.228,3.6471,-2.1595;-1.5359,-1.3872,-1.769;-2.1966,-.6809,-1.6574;2.844,.0849,1.5737;-1.5235,-1.8838,-.9225;1.4161,.5448,2.0223;-2.0626,-1.0809,1.3721; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF77/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF77 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.4007596220 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0466566231 0.000000 3.178241 0.000000 7.454039 6.848028 0.000000 2.607732 4.056823 5.151534 0.000000 1.610965 3.527646 5.993015 1.005573 0.000000 6.169174 3.389508 6.445657 6.010677 5.969726 0.000000 5.582662 2.687938 6.078254 5.459812 5.376878 0.984930 0.000000 3.086375 4.849974 5.234105 0.963598 1.582493 6.887134 6.292787 0.000000 7.056682 4.199489 6.546760 6.769792 6.789402 0.964092 1.562594 7.609323 0.000000 2.803405 0.977447 7.613352 4.238044 3.549971 3.971203 3.428763 5.037044 4.842666 0.000000 3.602214 1.553518 8.389277 5.209304 4.496076 4.101315 3.610330 5.987551 4.904795 0.981994 0.000000 6.781892 6.136305 0.963160 4.606485 5.372199 6.054421 5.562391 4.691268 6.205533 6.927296 7.688870 0.000000 7.251142 6.648268 1.543071 5.142726 5.866483 6.729717 6.163022 5.097962 6.831579 7.466329 8.196834 0.962842 0.000000 4.472051 1.845126 5.551708 4.357767 4.203530 2.733910 1.774610 5.067466 3.257937 2.818371 3.218218 4.822781 5.276268 0.000000 4.912062 2.396826 5.795719 4.876970 4.692646 3.410296 2.427211 5.468780 3.756243 3.347005 3.603325 4.990241 5.278157 0.963594 0.000000 3.456974 6.048266 9.632991 4.685594 4.127225 8.373110 8.106664 4.987582 9.327933 5.381701 6.007698 9.202573 9.812562 7.486644 8.120060 0.000000 4.651733 4.406050 6.713720 4.221436 4.298733 4.423101 4.615391 5.103689 5.245777 4.305308 4.995479 6.539345 7.430557 4.981075 5.932319 5.072666 0.000000 4.882912 4.161241 5.872243 4.108803 4.317919 3.712212 3.910225 5.002348 4.468495 4.290070 4.992081 5.715925 6.623130 4.362910 5.316549 5.852818 1.028927 0.000000 4.325955 3.837345 7.294823 4.454030 4.309196 4.105879 4.283117 5.380435 4.997825 3.595607 4.182604 7.014896 7.864377 4.688896 5.626146 4.883564 1.008336 1.627947 0.000000 3.569614 4.993334 6.644479 2.792884 2.944130 6.253628 6.104425 3.404488 7.110655 4.802272 5.694642 6.406115 7.178854 5.734344 6.542829 3.434244 2.490399 2.999811 2.946193 0.000000 3.192186 5.056662 7.483773 3.116926 2.977456 6.702647 6.518409 3.664209 7.607818 4.691449 5.533038 7.173973 7.899245 6.072349 6.844216 2.458475 2.997599 3.666287 3.182511 0.981306 0.000000 3.137242 4.660975 5.956847 1.842547 2.155329 6.140704 5.856708 2.442937 6.970931 4.599395 5.552130 5.646948 6.364186 5.247517 5.984050 3.764306 2.991805 3.224083 3.412420 0.978940 1.563422 0.000000 2.838860 5.178251 8.930682 4.069091 3.493991 7.411869 7.159335 4.525548 8.366597 4.533389 5.199077 8.491995 9.135308 6.601769 7.274039 0.963175 4.201309 4.955221 3.967431 2.764472 1.806784 3.108946 0.000000 3.306796 5.141175 9.420631 4.741887 4.134383 7.200533 7.037889 5.313066 8.162286 4.393167 4.929333 8.988524 9.671780 6.678721 7.387106 1.569978 4.058123 4.897420 3.650203 3.208841 2.330064 3.705142 0.988286 0.000000 4.076314 4.534275 6.574604 3.493664 3.605999 5.152240 5.178017 4.307611 5.999228 4.388397 5.193828 6.374932 7.232042 5.199256 6.105952 4.291220 1.055943 1.710213 1.675823 1.435582 2.025316 2.022592 3.465165 3.529050 0.000000 4.387090 3.542361 3.372158 2.729882 3.217707 4.101246 3.527789 3.318866 4.613464 4.251766 5.067738 2.748964 3.451638 2.662815 3.210524 6.940913 4.274770 3.550620 4.527268 4.362516 5.002523 3.672324 6.126046 6.490418 4.152775 0.000000 5.185245 4.437422 2.444852 3.246895 3.885487 4.722095 4.168319 3.615422 5.084952 5.189119 5.981503 1.770466 2.493575 3.327613 3.697994 7.705735 5.045329 4.267860 5.399360 5.021075 5.722503 4.281490 6.933496 7.359367 4.897895 0.979604 0.000000 3.666757 3.579666 3.817104 1.752393 2.328644 4.770955 4.190480 2.348822 5.393327 4.126637 5.033997 3.203461 3.843360 3.162092 3.701064 6.140494 4.135933 3.609175 4.403232 3.699106 4.278228 2.895589 5.380847 5.850278 3.781433 0.985898 1.586374 0.000000 5.356689 2.999141 9.564608 6.909467 6.247496 4.215018 3.953305 7.716723 4.826676 2.698772 1.775631 8.897040 9.401991 4.146454 4.406490 7.445828 6.018918 5.980190 5.121086 7.175567 7.033841 7.140998 6.654314 6.202203 6.449716 6.385334 7.257233 6.533702 0.000000 6.005759 3.876724 10.494273 7.742894 7.026350 5.083739 4.850461 8.521462 5.626822 3.507178 2.536752 9.808682 10.283803 5.025511 5.189890 7.951720 6.870288 6.888030 5.938617 7.984107 7.769705 7.974269 7.222258 6.717685 7.291616 7.315694 8.180601 7.441728 0.961623 0.000000 5.764187 3.298429 9.518374 7.109925 6.532629 3.735185 3.698191 7.977291 4.330498 3.048678 2.296778 8.926186 9.500744 4.293181 4.690474 7.620940 5.635813 5.585211 4.733688 7.096437 7.022161 7.153415 6.788027 6.264524 6.204451 6.419110 7.294061 6.638046 0.972580 1.564161 0.000000 4.139356 3.206317 8.260884 5.086487 4.647108 3.990148 4.088523 6.013855 4.919621 2.693677 2.986653 7.838383 8.604259 4.485697 5.323892 4.990641 2.604573 3.014270 1.600185 4.054957 3.981791 4.404127 4.085384 3.544853 3.085475 5.162535 6.116951 5.067864 3.715181 4.452254 3.355876 0.000000 3.417443 2.279756 7.905428 4.562845 4.022678 3.804696 3.667515 5.472795 4.756939 1.703905 2.100792 7.385883 8.084037 3.748856 4.526200 4.910085 3.039238 3.271181 2.139490 4.088159 3.990927 4.227091 3.990424 3.598102 3.332510 4.651194 5.627233 4.530856 3.169052 3.969628 3.036180 0.993127 0.000000 4.948239 3.417892 8.557466 5.846500 5.439119 3.535417 3.790941 6.791769 4.398151 3.021381 3.066542 8.147605 8.912518 4.521862 5.332903 5.943254 3.144188 3.370875 2.192688 4.928484 4.928565 5.256917 5.050665 4.465862 3.827433 5.531236 6.461308 5.595277 3.323471 4.039507 2.746085 0.978376 1.550765 0.000000 4.313735 5.149047 10.125407 5.872568 5.255632 6.757831 6.759666 6.593406 7.695724 4.311600 4.575176 9.704014 10.437471 6.765662 7.509724 3.209371 4.065675 4.930530 3.369928 4.236920 3.582985 4.833727 2.676006 1.704416 3.968241 7.061245 7.998012 6.618529 5.418051 5.836556 5.318200 2.780136 3.132723 3.489781 0.000000 5.267453 6.001066 10.903153 6.760854 6.182726 7.343881 7.441963 7.477354 8.254377 5.165231 5.342732 10.524439 11.285545 7.593064 8.354206 3.783094 4.577071 5.491946 3.915775 4.905433 4.269716 5.598498 3.404743 2.424268 4.566411 7.901841 8.832928 7.487738 5.976036 6.314284 5.788987 3.368198 3.884441 3.923757 0.961394 0.000000 4.252153 4.492470 9.593294 5.670785 5.095423 5.833135 5.886070 6.481704 6.760412 3.707366 3.941192 9.174055 9.925969 6.043332 6.818187 3.864946 3.482032 4.262167 2.649005 4.154632 3.688278 4.708113 3.150635 2.295445 3.595200 6.497075 7.450219 6.169163 4.695797 5.191436 4.496553 1.844822 2.322792 2.515313 0.975864 1.567095 0.000000 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2.342147 4.642950 3.648013 3.687229 3.148266 2.306676 4.319638 3.666694 3.255016 3.867608 3.910398 4.414774 0.993476 1.578263 7.265860 4.700450 4.017694 4.599190 5.215904 5.658140 4.634842 6.398033 6.594671 4.797121 1.688753 2.348263 2.256470 4.999272 5.901301 5.112970 4.714320 4.031906 4.892490 6.883139 7.733711 6.215322 5.062279 4.375306 5.903654 3.199618 3.058686 5.047178 2.490045 3.894472 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5983,-1.9769,2.1382;.0803,1.1163,1.6233;-6.1241,-.5494,-.7488;-1.6513,-2.4845,.9208;-.8387,-2.2865,1.4791;-.884,3.2022,-.8682;-1.1634,2.8781,.0189;-2.1313,-3.1924,1.3648;-1.4131,3.9864,-1.0539;.9878,.7535,1.6359;1.5507,1.4923,1.9547;-5.6661,-.3872,.0828;-6.341,-.3795,.7694;-1.5987,1.8469,1.396;-1.9716,2.2087,2.2075;2.6774,-4.2407,.5561;.3927,-.7656,-2.3484;-.4669,-.2036,-2.2849;1.0881,-.2742,-1.8083;.0435,-2.9708,-1.2451;.8467,-3.2724,-.7687;-.6654,-2.9275,-.5714;2.2711,-3.3956,.336;2.9916,-2.8024,.0108;.2404,-1.7159,-1.914;-2.9326,-.1637,.2696;-3.9078,-.2515,.2394;-2.562,-1.0385,.5328;2.3327,3.0832,1.853;3.0534,3.5006,2.3337;2.389,3.3659,.9241;2.0673,.5173,-.8207;1.6614,.54,.0854;2.1884,1.462,-1.0447;3.9539,-1.5042,-.531;4.7295,-1.5273,-1.0986;3.4683,-.6786,-.718;1.8904,3.2955,-.9474;.913,3.3855,-.9857;2.2555,3.9151,-1.5884;-1.6633,.6874,-2.0347;-1.4347,1.6113,-1.8299;1.2999,-2.4708,1.6761;-2.2125,.3709,-1.2853;.8666,-1.0398,2.1411;-2.2004,1.1179,1.09; 0.2865327 0.2440521 0.1779852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.44D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 515 515 515 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55729079571 -1147.55729080 1 1.143865900158e+03 -5.587508528694e+03 1.850731234741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT18114.600S Tue Nov 5 15:04:39 2024 -19.27692 -19.26635 -19.26258 -19.26021 -19.26010 -19.24781 -19.24301 -19.24228 -19.23988 -19.23781 -19.23587 -19.23584 -19.23447 -19.23213 -19.21632 -1.18519 -1.16154 -1.15224 -1.14940 -1.14683 -1.13898 -1.13774 -1.13327 -1.13012 -1.12798 -1.11953 -1.11883 -1.11629 -1.11342 -1.10042 -0.68542 -0.68418 -0.68253 -0.67633 -0.67174 -0.67003 -0.66257 -0.66133 -0.65721 -0.65590 -0.65469 -0.65106 -0.64719 -0.64451 -0.64336 -0.63214 -0.56807 -0.56551 -0.55517 -0.54869 -0.54465 -0.52646 -0.52493 -0.52221 -0.52073 -0.51312 -0.50536 -0.49382 -0.49242 -0.48640 -0.47241 -0.46354 -0.45854 -0.45589 -0.45195 -0.44932 -0.44795 -0.44045 -0.43923 -0.43783 -0.43622 -0.43361 -0.42966 -0.42569 -0.41566 -0.12213 -0.09833 -0.08989 -0.08008 -0.06962 -0.06542 -0.05187 -0.04764 -0.03873 -0.02881 -0.01615 -0.01046 -0.00541 -0.00405 0.00380 0.00466 0.00563 0.01227 0.01852 0.02044 0.02560 0.03061 0.03793 0.03957 0.04644 0.04749 0.05242 0.05693 0.06104 0.06644 0.07049 0.07363 0.07780 0.08012 0.08781 0.08829 0.09309 0.09569 0.10255 0.10643 0.11261 0.11659 0.11839 0.12159 0.12621 0.13009 0.13206 0.13436 0.13968 0.14145 0.14589 0.14834 0.15105 0.15233 0.15320 0.15752 0.16017 0.16254 0.16593 0.16995 0.17482 0.17749 0.18390 0.18984 0.19204 0.19376 0.19680 0.19953 0.20866 0.21042 0.22036 0.22065 0.22639 0.23872 0.24689 0.25198 0.25893 0.26341 0.27515 0.28352 0.30005 0.30743 0.31478 0.33787 0.34555 0.34688 0.36373 0.36888 0.37701 0.38102 0.38844 0.40673 0.40933 0.41392 0.41404 0.42648 0.42727 0.43727 0.44390 0.45725 0.46340 0.46800 0.47418 0.47865 0.48720 0.48780 0.50306 0.50721 0.51222 0.51960 0.52905 0.53683 0.53936 0.54652 0.55642 0.57040 0.57301 0.58095 0.58537 0.60076 0.60555 0.60691 0.80008 0.81119 0.82539 0.83875 0.85086 0.85429 0.85857 0.86509 0.86575 0.87291 0.87738 0.88035 0.89111 0.90210 0.90780 0.91721 0.91904 0.92456 0.93143 0.93410 0.94048 0.94308 0.94703 0.95160 0.95295 0.95581 0.96280 0.96569 0.97020 0.97900 0.98407 0.98870 1.00069 1.00438 1.00707 1.00995 1.01553 1.02106 1.02908 1.03323 1.04095 1.04716 1.05622 1.07115 1.09879 1.10864 1.13167 1.13951 1.14433 1.15034 1.16313 1.16593 1.17149 1.17467 1.18108 1.18770 1.19168 1.20490 1.21455 1.22143 1.22612 1.23408 1.23667 1.23825 1.25482 1.26127 1.26838 1.27837 1.29531 1.30011 1.30424 1.30923 1.31402 1.33689 1.33844 1.34395 1.36442 1.36758 1.37602 1.37918 1.38674 1.39348 1.40602 1.41305 1.41580 1.43134 1.43512 1.44572 1.45487 1.45904 1.46382 1.47701 1.47972 1.49077 1.49175 1.50288 1.51608 1.53114 1.53786 1.54665 1.55749 1.56080 1.56961 1.58007 1.58898 1.59914 1.60977 1.63708 1.64434 1.64520 1.66295 1.67561 1.68131 1.69192 1.70296 1.71219 1.73634 1.73799 1.76157 1.77455 1.80013 1.85617 1.89829 1.91276 1.91442 1.92105 1.92339 1.92666 1.94131 1.96476 2.07142 2.09445 2.10776 2.11056 2.12831 2.13668 2.14616 2.15882 2.17920 2.18180 2.19063 2.20058 2.20265 2.22149 2.23209 2.23924 2.24437 2.25867 2.26415 2.27656 2.28883 2.30323 2.31604 2.35155 2.35434 2.36621 2.40154 2.42698 2.43047 2.43883 2.45463 2.46909 2.51627 2.52235 2.53398 2.54354 2.55557 2.57870 2.58585 2.59209 2.60778 2.62733 2.65310 2.66058 2.66777 2.68034 2.69280 2.71156 2.72338 2.74235 2.75497 2.76414 2.79007 2.81924 2.94315 2.94704 2.95710 2.96860 2.97759 2.98122 2.99288 2.99760 2.99917 3.00399 3.00786 3.01153 3.01254 3.01908 3.02811 3.03254 3.04056 3.04289 3.04527 3.05232 3.05491 3.06642 3.06814 3.08267 3.10128 3.10407 3.13098 3.15631 3.16990 3.17941 3.18267 3.18732 3.19681 3.20144 3.20431 3.20649 3.21225 3.21624 3.21861 3.23045 3.23339 3.23943 3.24243 3.25555 3.48801 3.56737 3.57066 3.57489 3.58686 3.60259 3.60369 3.61430 3.61664 3.62442 3.63805 3.63959 3.64597 3.65223 3.67517 3.73741 3.75786 3.77209 3.78050 3.78681 3.78791 3.79775 3.80110 3.80437 3.80813 3.82761 3.83461 3.84309 3.84766 3.86584 3.87002 4.80949 4.85564 4.86129 4.86501 4.89437 4.89982 4.90840 4.91521 4.92992 4.93507 4.94580 4.95679 4.97166 5.01108 5.06322 5.22600 5.25532 5.27055 5.28499 5.28664 5.30560 5.31985 5.32595 5.35249 5.36617 5.37496 5.39931 5.41131 5.42852 5.49607 5.52441 5.54226 5.54464 5.55149 5.55881 5.56565 5.57524 5.58382 5.60116 5.60899 5.61452 5.62109 5.63593 5.64843 5.72763 49.73821 49.75739 49.77040 49.77586 49.78283 49.78671 49.80173 49.80982 49.81342 49.82226 49.83258 49.83866 49.84714 49.85403 49.85759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.648862 0.399550 0.303215 -0.758666 0.417515 -0.685008 0.379354 0.311853 0.313516 -0.789950 0.409799 -0.626579 0.307807 -0.741604 0.320321 0.320579 -0.659277 0.483599 0.437248 -0.653908 0.373991 0.356425 -0.745488 0.415333 0.505549 -0.873992 0.519423 0.408446 -0.659900 0.323414 0.352129 -0.772508 0.395918 0.403793 -0.664784 0.306387 0.360983 -0.701547 0.369570 0.322341 -0.653922 0.335427 0.345288 0.364948 0.368086 0.404190 1.00000 -3.2332 4.0804 0.7818 5.2644 -12.6576 -44.0372 -93.8500 3.6666 -11.6835 -5.6426 37.5240 6.1444 -43.6684 3.6666 -11.6835 -5.6426 -238.4325 63.8627 21.9267 59.3890 -23.9322 1.5259 -0.2152 46.8832 7.9847 8.6422 -638.2847 -1876.5939 -1233.4589 179.1698 -167.7181 -41.2120 -246.3893 -49.6206 46.4350 -609.1122 -573.4123 -561.5828 71.4837 -6.1097 68.7120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5572908 RMSD=7.200e-09 Dipole=-2.0198036,-0.1785397,0.4222666 Quadrupole=8.3554901,19.0011118,-27.3566018,8.2047402,-3.9820914,-18.8231442 PG=C01 [X(H31O15)] 0 2.0750210077 -0.1672742742 2.1166668619 0 -0.8518967621 0.9185145684 1.5204862573 0 -2.7571191196 -5.545660553 0.3039131819 0 1.2883614521 -2.5218699526 1.3183483614 0 1.5645700133 -1.6435404906 1.7226044379 0 -3.2288162372 0.7706075354 -0.8913890764 0 -3.0639870217 0.5193862568 0.0465912732 0 1.6587831152 -3.21587519 1.8748248181 0 -4.1803621767 0.7035054112 -1.0311404118 0 -0.0690754302 1.4919995295 1.4034052687 0 -0.3932160213 2.401476715 1.5825598787 0 -2.6246493077 -4.9362900773 1.0379413943 0 -2.956551071 -5.3804623071 1.8250985458 0 -2.3586928402 -0.1463351394 1.532732842 0 -2.8302262819 -0.1323356835 2.3729548825 0 5.0277764615 0.1278192563 0.3433024299 0 0.7623391492 -0.4740535181 -2.3354533038 0 -0.1623369429 -0.8909874327 -2.1627371884 0 0.7266886154 0.4554958548 -1.9463420426 0 2.502881541 -1.7243319576 -1.0668299638 0 3.1969992462 -1.1274690152 -0.7133938072 0 2.1223717006 -2.1806536053 -0.2888158977 0 4.0870437881 0.1892818512 0.1459418661 0 3.9442826355 1.0453776277 -0.326740303 0 1.5098996774 -1.0213825511 -1.8288963644 0 -1.3832191898 -2.4996791547 0.7576160268 0 -1.8177743282 -3.3669637982 0.8940090803 0 -0.4340596164 -2.5991128845 1.0050098115 0 -1.3459010603 3.8654898253 1.2633055504 0 -1.3076441997 4.7676552796 1.5939896326 0 -1.5933506216 3.9012809781 0.3234124467 0 0.600322599 1.8547803862 -1.1804275277 0 0.4042972666 1.6809670746 -0.2224794416 0 -0.1505787928 2.4088299587 -1.4743586533 0 3.318178209 2.4333259974 -1.0926548539 0 3.7203370786 2.9740542587 -1.7783363901 0 2.3540463592 2.4238841884 -1.2432211472 0 -1.8653089625 3.1285156757 -1.4329580747 0 -2.452981712 2.3504359298 -1.3142877364 0 -2.2279638403 3.6470671362 -2.1594557952 0 -1.5359255371 -1.3871657115 -1.7690184592 0 -2.1965809791 -0.6808509139 -1.6573772857 0 2.8439605059 0.0848837665 1.5736536213 0 -1.5235432831 -1.8837813593 -0.9225395574 0 1.4160673066 0.5448115314 2.0222799511 0 -2.0625869087 -1.0809483734 1.372066016 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.075,-.1673,2.1167;-.8519,.9185,1.5205;-2.7571,-5.5457,.3039;1.2884,-2.5219,1.3183;1.5646,-1.6435,1.7226;-3.2288,.7706,-.8914;-3.064,.5194,.0466;1.6588,-3.2159,1.8748;-4.1804,.7035,-1.0311;-.0691,1.492,1.4034;-.3932,2.4015,1.5826;-2.6246,-4.9363,1.0379;-2.9566,-5.3805,1.8251;-2.3587,-.1463,1.5327;-2.8302,-.1323,2.373;5.0278,.1278,.3433;.7623,-.4741,-2.3355;-.1623,-.891,-2.1627;.7267,.4555,-1.9463;2.5029,-1.7243,-1.0668;3.197,-1.1275,-.7134;2.1224,-2.1807,-.2888;4.087,.1893,.1459;3.9443,1.0454,-.3267;1.5099,-1.0214,-1.8289;-1.3832,-2.4997,.7576;-1.8178,-3.367,.894;-.4341,-2.5991,1.005;-1.3459,3.8655,1.2633;-1.3076,4.7677,1.594;-1.5934,3.9013,.3234;.6003,1.8548,-1.1804;.4043,1.681,-.2225;-.1506,2.4088,-1.4744;3.3182,2.4333,-1.0927;3.7203,2.9741,-1.7783;2.354,2.4239,-1.2432;-1.8653,3.1285,-1.433;-2.453,2.3504,-1.3143;-2.228,3.6471,-2.1595;-1.5359,-1.3872,-1.769;-2.1966,-.6809,-1.6574;2.844,.0849,1.5737;-1.5235,-1.8838,-.9225;1.4161,.5448,2.0223;-2.0626,-1.0809,1.3721; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF77/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF77 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1445.4007596220 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0466566231 0.000000 3.178241 0.000000 7.454039 6.848028 0.000000 2.607732 4.056823 5.151534 0.000000 1.610965 3.527646 5.993015 1.005573 0.000000 6.169174 3.389508 6.445657 6.010677 5.969726 0.000000 5.582662 2.687938 6.078254 5.459812 5.376878 0.984930 0.000000 3.086375 4.849974 5.234105 0.963598 1.582493 6.887134 6.292787 0.000000 7.056682 4.199489 6.546760 6.769792 6.789402 0.964092 1.562594 7.609323 0.000000 2.803405 0.977447 7.613352 4.238044 3.549971 3.971203 3.428763 5.037044 4.842666 0.000000 3.602214 1.553518 8.389277 5.209304 4.496076 4.101315 3.610330 5.987551 4.904795 0.981994 0.000000 6.781892 6.136305 0.963160 4.606485 5.372199 6.054421 5.562391 4.691268 6.205533 6.927296 7.688870 0.000000 7.251142 6.648268 1.543071 5.142726 5.866483 6.729717 6.163022 5.097962 6.831579 7.466329 8.196834 0.962842 0.000000 4.472051 1.845126 5.551708 4.357767 4.203530 2.733910 1.774610 5.067466 3.257937 2.818371 3.218218 4.822781 5.276268 0.000000 4.912062 2.396826 5.795719 4.876970 4.692646 3.410296 2.427211 5.468780 3.756243 3.347005 3.603325 4.990241 5.278157 0.963594 0.000000 3.456974 6.048266 9.632991 4.685594 4.127225 8.373110 8.106664 4.987582 9.327933 5.381701 6.007698 9.202573 9.812562 7.486644 8.120060 0.000000 4.651733 4.406050 6.713720 4.221436 4.298733 4.423101 4.615391 5.103689 5.245777 4.305308 4.995479 6.539345 7.430557 4.981075 5.932319 5.072666 0.000000 4.882912 4.161241 5.872243 4.108803 4.317919 3.712212 3.910225 5.002348 4.468495 4.290070 4.992081 5.715925 6.623130 4.362910 5.316549 5.852818 1.028927 0.000000 4.325955 3.837345 7.294823 4.454030 4.309196 4.105879 4.283117 5.380435 4.997825 3.595607 4.182604 7.014896 7.864377 4.688896 5.626146 4.883564 1.008336 1.627947 0.000000 3.569614 4.993334 6.644479 2.792884 2.944130 6.253628 6.104425 3.404488 7.110655 4.802272 5.694642 6.406115 7.178854 5.734344 6.542829 3.434244 2.490399 2.999811 2.946193 0.000000 3.192186 5.056662 7.483773 3.116926 2.977456 6.702647 6.518409 3.664209 7.607818 4.691449 5.533038 7.173973 7.899245 6.072349 6.844216 2.458475 2.997599 3.666287 3.182511 0.981306 0.000000 3.137242 4.660975 5.956847 1.842547 2.155329 6.140704 5.856708 2.442937 6.970931 4.599395 5.552130 5.646948 6.364186 5.247517 5.984050 3.764306 2.991805 3.224083 3.412420 0.978940 1.563422 0.000000 2.838860 5.178251 8.930682 4.069091 3.493991 7.411869 7.159335 4.525548 8.366597 4.533389 5.199077 8.491995 9.135308 6.601769 7.274039 0.963175 4.201309 4.955221 3.967431 2.764472 1.806784 3.108946 0.000000 3.306796 5.141175 9.420631 4.741887 4.134383 7.200533 7.037889 5.313066 8.162286 4.393167 4.929333 8.988524 9.671780 6.678721 7.387106 1.569978 4.058123 4.897420 3.650203 3.208841 2.330064 3.705142 0.988286 0.000000 4.076314 4.534275 6.574604 3.493664 3.605999 5.152240 5.178017 4.307611 5.999228 4.388397 5.193828 6.374932 7.232042 5.199256 6.105952 4.291220 1.055943 1.710213 1.675823 1.435582 2.025316 2.022592 3.465165 3.529050 0.000000 4.387090 3.542361 3.372158 2.729882 3.217707 4.101246 3.527789 3.318866 4.613464 4.251766 5.067738 2.748964 3.451638 2.662815 3.210524 6.940913 4.274770 3.550620 4.527268 4.362516 5.002523 3.672324 6.126046 6.490418 4.152775 0.000000 5.185245 4.437422 2.444852 3.246895 3.885487 4.722095 4.168319 3.615422 5.084952 5.189119 5.981503 1.770466 2.493575 3.327613 3.697994 7.705735 5.045329 4.267860 5.399360 5.021075 5.722503 4.281490 6.933496 7.359367 4.897895 0.979604 0.000000 3.666757 3.579666 3.817104 1.752393 2.328644 4.770955 4.190480 2.348822 5.393327 4.126637 5.033997 3.203461 3.843360 3.162092 3.701064 6.140494 4.135933 3.609175 4.403232 3.699106 4.278228 2.895589 5.380847 5.850278 3.781433 0.985898 1.586374 0.000000 5.356689 2.999141 9.564608 6.909467 6.247496 4.215018 3.953305 7.716723 4.826676 2.698772 1.775631 8.897040 9.401991 4.146454 4.406490 7.445828 6.018918 5.980190 5.121086 7.175567 7.033841 7.140998 6.654314 6.202203 6.449716 6.385334 7.257233 6.533702 0.000000 6.005759 3.876724 10.494273 7.742894 7.026350 5.083739 4.850461 8.521462 5.626822 3.507178 2.536752 9.808682 10.283803 5.025511 5.189890 7.951720 6.870288 6.888030 5.938617 7.984107 7.769705 7.974269 7.222258 6.717685 7.291616 7.315694 8.180601 7.441728 0.961623 0.000000 5.764187 3.298429 9.518374 7.109925 6.532629 3.735185 3.698191 7.977291 4.330498 3.048678 2.296778 8.926186 9.500744 4.293181 4.690474 7.620940 5.635813 5.585211 4.733688 7.096437 7.022161 7.153415 6.788027 6.264524 6.204451 6.419110 7.294061 6.638046 0.972580 1.564161 0.000000 4.139356 3.206317 8.260884 5.086487 4.647108 3.990148 4.088523 6.013855 4.919621 2.693677 2.986653 7.838383 8.604259 4.485697 5.323892 4.990641 2.604573 3.014270 1.600185 4.054957 3.981791 4.404127 4.085384 3.544853 3.085475 5.162535 6.116951 5.067864 3.715181 4.452254 3.355876 0.000000 3.417443 2.279756 7.905428 4.562845 4.022678 3.804696 3.667515 5.472795 4.756939 1.703905 2.100792 7.385883 8.084037 3.748856 4.526200 4.910085 3.039238 3.271181 2.139490 4.088159 3.990927 4.227091 3.990424 3.598102 3.332510 4.651194 5.627233 4.530856 3.169052 3.969628 3.036180 0.993127 0.000000 4.948239 3.417892 8.557466 5.846500 5.439119 3.535417 3.790941 6.791769 4.398151 3.021381 3.066542 8.147605 8.912518 4.521862 5.332903 5.943254 3.144188 3.370875 2.192688 4.928484 4.928565 5.256917 5.050665 4.465862 3.827433 5.531236 6.461308 5.595277 3.323471 4.039507 2.746085 0.978376 1.550765 0.000000 4.313735 5.149047 10.125407 5.872568 5.255632 6.757831 6.759666 6.593406 7.695724 4.311600 4.575176 9.704014 10.437471 6.765662 7.509724 3.209371 4.065675 4.930530 3.369928 4.236920 3.582985 4.833727 2.676006 1.704416 3.968241 7.061245 7.998012 6.618529 5.418051 5.836556 5.318200 2.780136 3.132723 3.489781 0.000000 5.267453 6.001066 10.903153 6.760854 6.182726 7.343881 7.441963 7.477354 8.254377 5.165231 5.342732 10.524439 11.285545 7.593064 8.354206 3.783094 4.577071 5.491946 3.915775 4.905433 4.269716 5.598498 3.404743 2.424268 4.566411 7.901841 8.832928 7.487738 5.976036 6.314284 5.788987 3.368198 3.884441 3.923757 0.961394 0.000000 4.252153 4.492470 9.593294 5.670785 5.095423 5.833135 5.886070 6.481704 6.760412 3.707366 3.941192 9.174055 9.925969 6.043332 6.818187 3.864946 3.482032 4.262167 2.649005 4.154632 3.688278 4.708113 3.150635 2.295445 3.595200 6.497075 7.450219 6.169163 4.695797 5.191436 4.496553 1.844822 2.322792 2.515313 0.975864 1.567095 0.000000 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2.342147 4.642950 3.648013 3.687229 3.148266 2.306676 4.319638 3.666694 3.255016 3.867608 3.910398 4.414774 0.993476 1.578263 7.265860 4.700450 4.017694 4.599190 5.215904 5.658140 4.634842 6.398033 6.594671 4.797121 1.688753 2.348263 2.256470 4.999272 5.901301 5.112970 4.714320 4.031906 4.892490 6.883139 7.733711 6.215322 5.062279 4.375306 5.903654 3.199618 3.058686 5.047178 2.490045 3.894472 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5983,-1.9769,2.1382;.0803,1.1163,1.6233;-6.1241,-.5494,-.7488;-1.6513,-2.4845,.9208;-.8387,-2.2865,1.4791;-.884,3.2022,-.8682;-1.1634,2.8781,.0189;-2.1313,-3.1924,1.3648;-1.4131,3.9864,-1.0539;.9878,.7535,1.6359;1.5507,1.4923,1.9547;-5.6661,-.3872,.0828;-6.341,-.3795,.7694;-1.5987,1.8469,1.396;-1.9716,2.2087,2.2075;2.6774,-4.2407,.5561;.3927,-.7656,-2.3484;-.4669,-.2036,-2.2849;1.0881,-.2742,-1.8083;.0435,-2.9708,-1.2451;.8467,-3.2724,-.7687;-.6654,-2.9275,-.5714;2.2711,-3.3956,.336;2.9916,-2.8024,.0108;.2404,-1.7159,-1.914;-2.9326,-.1637,.2696;-3.9078,-.2515,.2394;-2.562,-1.0385,.5328;2.3327,3.0832,1.853;3.0534,3.5006,2.3337;2.389,3.3659,.9241;2.0673,.5173,-.8207;1.6614,.54,.0854;2.1884,1.462,-1.0447;3.9539,-1.5042,-.531;4.7295,-1.5273,-1.0986;3.4683,-.6786,-.718;1.8904,3.2955,-.9474;.913,3.3855,-.9857;2.2555,3.9151,-1.5884;-1.6633,.6874,-2.0347;-1.4347,1.6113,-1.8299;1.2999,-2.4708,1.6761;-2.2125,.3709,-1.2853;.8666,-1.0398,2.1411;-2.2004,1.1179,1.09; 0.2865327 0.2440521 0.1779852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.85D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 904 904 904 904 904 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57000708056 -1147.60035071289 -0.030343632326 -1147.60049552329 -0.000144810399 -1147.60057707769 -0.000081554399 -1147.60059456620 -0.000017488513 -1147.60059497144 -0.000000405243 -1147.60059505860 -0.000000087158 -1147.60059506373 -0.000000005130 -1147.60059506383 -0.000000000102 -1147.60059506 9 1.143751155303e+03 -5.587583850309e+03 1.850877996943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.71863 5.72830 5.74259 5.74568 5.75591 5.75928 5.76815 5.80335 5.82663 5.83171 5.87607 6.57511 6.68536 6.79515 6.82301 6.83473 6.84271 6.84498 6.85449 6.86402 6.86893 6.87633 6.88291 6.89197 6.89541 6.90109 6.90743 6.91000 6.91146 6.92619 6.92888 6.93932 6.94574 6.96405 6.97157 6.97672 6.99442 7.00588 7.01977 7.03897 7.04284 7.06960 14.20501 14.22070 14.23552 14.24679 14.24866 14.25298 14.26256 14.26858 14.27710 14.27888 14.28145 14.28514 14.29327 14.29722 14.29899 14.29983 14.30671 14.31024 14.31654 14.32171 14.32634 14.32799 14.32924 14.33273 14.33608 14.33751 14.34033 14.34291 14.34962 14.35763 14.36146 14.36611 14.37241 14.37337 14.37557 14.38101 14.38419 14.39015 14.39583 14.40310 14.40628 14.41115 14.42076 14.42957 14.44800 14.54615 14.54763 14.55568 14.56036 14.56185 14.56484 14.56723 14.57581 14.57973 14.58332 14.58503 14.58892 14.59527 14.61191 14.70184 14.79979 14.91147 14.91435 14.92185 14.93405 14.93563 14.94111 14.94874 14.95053 14.95350 14.97075 14.97619 14.97715 14.97800 14.98326 49.85474 49.87058 49.88718 49.90376 49.90962 49.91542 49.91930 49.92483 49.94130 49.94852 49.95980 49.96767 49.98373 50.00758 50.02620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.694451 0.423718 0.247364 -0.810575 0.525621 -0.687370 0.419213 0.270811 0.273004 -0.832108 0.401685 -0.508264 0.252243 -0.758366 0.279516 0.269695 -0.862792 0.569253 0.542429 -0.702352 0.370980 0.366093 -0.690711 0.435363 0.621284 -0.898782 0.477836 0.453680 -0.600670 0.257095 0.344507 -0.889840 0.527108 0.384997 -0.636986 0.249446 0.385785 -0.668495 0.405165 0.283612 -0.712617 0.330432 0.342100 0.404374 0.366843 0.473124 1.00000 -3.1666 3.8361 0.6739 5.0197 -14.0831 -44.2742 -92.2665 3.4314 -11.1129 -5.3734 36.1248 5.9337 -42.0585 3.4314 -11.1129 -5.3734 -229.8873 59.6074 20.2016 58.1288 -24.1273 1.6395 -0.5484 45.3868 7.6285 8.2318 -712.7608 -1884.6691 -1214.9742 168.4461 -163.9022 -43.0956 -240.2225 -45.5336 47.7065 -615.9206 -572.7873 -554.6456 68.3935 -5.3826 67.7556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6005951 RMSD=6.700e-09 Dipole=-1.9258586,-0.2137775,0.3815791 Quadrupole=8.1200628,18.2685987,-26.3886616,7.9317684,-3.8275665,-18.0123635 PG=C01 [X(H31O15)] 0 2.0750210077 -0.1672742742 2.1166668619 0 -0.8518967621 0.9185145684 1.5204862573 0 -2.7571191196 -5.545660553 0.3039131819 0 1.2883614521 -2.5218699526 1.3183483614 0 1.5645700133 -1.6435404906 1.7226044379 0 -3.2288162372 0.7706075354 -0.8913890764 0 -3.0639870217 0.5193862568 0.0465912732 0 1.6587831152 -3.21587519 1.8748248181 0 -4.1803621767 0.7035054112 -1.0311404118 0 -0.0690754302 1.4919995295 1.4034052687 0 -0.3932160213 2.401476715 1.5825598787 0 -2.6246493077 -4.9362900773 1.0379413943 0 -2.956551071 -5.3804623071 1.8250985458 0 -2.3586928402 -0.1463351394 1.532732842 0 -2.8302262819 -0.1323356835 2.3729548825 0 5.0277764615 0.1278192563 0.3433024299 0 0.7623391492 -0.4740535181 -2.3354533038 0 -0.1623369429 -0.8909874327 -2.1627371884 0 0.7266886154 0.4554958548 -1.9463420426 0 2.502881541 -1.7243319576 -1.0668299638 0 3.1969992462 -1.1274690152 -0.7133938072 0 2.1223717006 -2.1806536053 -0.2888158977 0 4.0870437881 0.1892818512 0.1459418661 0 3.9442826355 1.0453776277 -0.326740303 0 1.5098996774 -1.0213825511 -1.8288963644 0 -1.3832191898 -2.4996791547 0.7576160268 0 -1.8177743282 -3.3669637982 0.8940090803 0 -0.4340596164 -2.5991128845 1.0050098115 0 -1.3459010603 3.8654898253 1.2633055504 0 -1.3076441997 4.7676552796 1.5939896326 0 -1.5933506216 3.9012809781 0.3234124467 0 0.600322599 1.8547803862 -1.1804275277 0 0.4042972666 1.6809670746 -0.2224794416 0 -0.1505787928 2.4088299587 -1.4743586533 0 3.318178209 2.4333259974 -1.0926548539 0 3.7203370786 2.9740542587 -1.7783363901 0 2.3540463592 2.4238841884 -1.2432211472 0 -1.8653089625 3.1285156757 -1.4329580747 0 -2.452981712 2.3504359298 -1.3142877364 0 -2.2279638403 3.6470671362 -2.1594557952 0 -1.5359255371 -1.3871657115 -1.7690184592 0 -2.1965809791 -0.6808509139 -1.6573772857 0 2.8439605059 0.0848837665 1.5736536213 0 -1.5235432831 -1.8837813593 -0.9225395574 0 1.4160673066 0.5448115314 2.0222799511 0 -2.0625869087 -1.0809483734 1.372066016