Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF261 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2051,-.5325,-.7183;-2.1801,.9678,-2.8115;2.3483,1.8243,1.8946;-.9104,-.6869,.9632;-.1656,-.6201,.3195;.8838,1.9724,-1.8618;1.1131,1.1478,-1.3895;-1.7097,-.8466,.417;.1246,2.3335,-1.3626;-2.888,1.1572,-2.1656;-2.4673,1.7814,-1.5416;1.862,2.5635,1.474;1.8709,2.3559,.533;-1.4211,2.8133,-.5022;-1.5831,3.7609,-.4588;-1.2533,2.5217,.4277;-2.996,-1.0776,-.7585;-2.9993,-.2401,-1.2979;-3.8895,-1.18,-.4154;3.0056,.3986,2.7139;3.7859,.5192,3.2649;2.2594,.2026,3.3369;-1.9022,-3.1728,-2.1164;-2.3494,-2.4422,-1.6386;-2.4026,-3.2687,-2.932;-.6194,.6331,-3.7174;-.0322,1.1697,-3.1352;-.5265,1.0078,-4.599;.376,-2.4082,2.6612;-.1997,-1.9043,2.0487;1.2322,-2.4142,2.2061;.8562,-.1887,4.1967;.6489,-1.0295,3.7279;.2371,.4481,3.8211;.3959,-1.8769,-2.9188;.044,-1.0683,-3.3335;-.4023,-2.3711,-2.6332;2.7929,-1.7958,1.1265;3.6344,-2.233,.9645;2.9945,-1.0292,1.7068;-.7834,1.8769,1.9392;.166,2.1052,1.8464;1.8732,-1.0118,-.1866;-.8433,.9379,1.6585;.971,-1.1072,-1.4863; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372145/Gau-231359.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372145/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF261/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF261 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 4 6 6 6 8 9 10 10 11 12 12 14 14 16 17 17 17 20 20 20 22 23 23 23 26 26 26 29 29 29 32 32 35 35 35 38 38 38 41 41 5 7 43 45 10 26 12 20 5 8 30 44 7 9 27 17 14 11 18 14 13 42 15 16 41 18 19 24 21 22 40 32 24 25 37 27 28 36 30 31 33 33 34 36 37 45 39 40 43 42 44 1.7215 1.8117 0.9792 0.9873 0.9768 1.8353 0.9796 1.7709 0.9866 0.9811 1.7792 1.7687 0.9775 0.9777 1.7621 1.7578 1.8329 0.9777 1.6485 1.8 0.9637 1.7959 0.9623 0.9889 1.7092 0.9961 0.9625 1.7479 0.9628 0.9917 1.7473 1.6915 0.9808 0.9617 1.7775 0.9857 0.9624 1.8661 0.98 0.9697 1.7644 0.9848 0.9643 0.9745 0.9813 1.7249 0.962 0.9824 1.7846 0.9809 0.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 43 5 5 5 8 8 30 7 7 9 2 2 11 3 3 13 9 9 9 11 11 15 8 8 8 18 18 19 3 3 3 21 21 22 24 24 25 2 2 2 27 27 28 30 30 31 22 22 33 36 36 37 39 39 40 16 16 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 7 43 45 43 45 45 8 30 44 30 44 44 9 27 27 11 18 18 13 42 42 11 15 16 15 16 16 18 19 24 19 24 24 21 22 40 22 40 40 25 37 37 27 28 36 28 36 36 31 33 33 33 34 34 37 45 45 40 43 43 42 44 44 103.3033 101.0089 104.5057 133.6136 103.8657 107.4138 105.2423 98.2112 99.5313 123.6207 113.5315 111.9356 104.3004 94.98 97.6789 103.5346 103.4558 103.5531 104.5978 100.7835 98.982 93.958 114.8908 102.7739 119.517 118.2044 106.0549 104.7165 117.0601 99.705 106.2294 112.634 116.0928 117.6969 99.8122 112.8844 105.9681 115.9338 101.2902 104.4882 100.9733 103.7355 96.6495 117.5969 111.5323 105.7617 99.3794 120.6027 103.2107 93.835 98.7398 97.4766 100.4712 104.0781 104.3636 95.944 104.7241 105.939 121.7716 101.3928 95.4305 95.2358 104.7471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 12 1 1 4 6 10 14 10 20 17 6 4 29 26 23 20 12 1 4 1 10 12 1 1 4 6 10 14 10 20 17 6 4 29 26 23 20 12 1 4 1 2 3 5 7 8 9 11 16 18 22 24 27 30 33 36 37 40 42 43 44 45 2 3 5 7 8 9 11 16 18 22 24 27 30 33 36 37 40 42 43 44 45 26 20 4 6 17 14 14 41 17 32 23 26 29 32 35 35 38 41 38 41 35 26 20 4 6 17 14 14 41 17 32 23 26 29 32 35 35 38 41 38 41 35 3 1 2 2 6 2 1 1 1 1 1 4 3 2 1 2 2 1 3 2 2 3 1 2 2 6 2 1 1 1 1 1 4 3 2 1 2 2 1 3 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2876 183.7784 167.0886 172.614 173.0116 171.2819 171.8651 175.8827 171.6087 174.5808 169.9314 165.4562 173.2234 167.1996 176.5166 170.4001 176.8614 172.4789 174.1373 170.3551 178.8041 187.5039 180.5483 183.2351 176.3509 176.8358 174.852 178.2866 179.3701 180.2006 179.9726 179.0057 181.1657 186.3425 175.6138 179.898 186.7524 186.0694 167.0448 183.3298 177.2118 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 D121 D122 D123 D124 D125 D126 7 7 7 43 43 43 45 45 45 5 5 43 43 45 45 5 5 7 7 43 43 5 5 7 7 45 45 5 5 5 30 30 30 44 44 44 5 5 8 8 44 44 5 5 8 8 30 30 7 7 7 27 27 27 7 7 7 9 9 9 2 2 2 18 18 18 2 2 2 11 11 11 11 11 11 18 18 18 13 13 13 42 42 42 3 3 13 13 9 9 11 11 15 15 8 8 18 18 19 19 3 3 21 21 40 40 3 3 21 21 22 22 24 24 25 25 2 2 27 27 28 28 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 29 29 29 29 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 35 35 35 35 35 35 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 41 41 41 41 41 41 14 14 14 14 14 14 26 26 26 26 26 26 14 14 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 20 20 20 20 20 20 41 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 32 32 32 32 8 30 44 8 30 44 8 30 44 9 27 9 27 9 27 36 37 36 37 36 37 39 40 39 40 39 40 18 19 24 18 19 24 18 19 24 31 33 31 33 31 33 16 42 16 42 16 42 11 15 16 11 15 16 2 28 36 2 28 36 9 15 16 9 15 16 8 19 24 8 19 24 27 28 36 27 28 36 21 22 40 21 22 40 16 44 16 44 42 44 42 44 42 44 25 37 25 37 25 37 33 34 33 34 33 34 39 43 39 43 39 43 36 45 36 45 37 45 37 45 37 45 22 34 22 34 79.4291 -152.4547 -38.9883 -140.7366 -12.6204 100.8459 -29.5401 98.5762 -147.9575 6.6483 -90.551 -114.9186 147.882 113.9379 16.7385 90.1027 -15.4467 -15.7311 -121.2805 -161.4191 93.0316 161.298 -80.7874 -87.7906 30.124 54.6728 172.5873 -62.2493 -179.829 53.414 -170.3202 72.1001 -54.6569 43.033 -74.5467 158.6963 4.7969 103.2921 119.179 -142.3258 -97.1011 1.3941 66.2935 -29.6277 -43.8549 -139.7761 168.8259 72.9047 -85.6725 149.8003 33.7742 10.1774 -114.3498 129.6242 96.4992 -142.2819 -15.4945 -8.1501 113.0688 -120.1438 -11.0165 109.0067 -115.8664 94.7248 -145.252 -10.1251 83.4096 -152.1862 -22.6084 -23.7757 100.6284 -129.7938 4.7242 -105.7038 105.8838 -100.6142 148.9578 0.5454 122.197 -124.6866 -19.2599 -136.8347 -23.7182 81.7084 -144.6437 -48.9382 -38.008 57.6976 35.195 -69.8277 133.7923 28.7695 -84.9018 170.0755 -166.2445 -59.2442 -56.673 50.3272 67.2294 174.2297 112.4319 7.2515 -123.8032 131.0164 -2.0631 -107.2436 123.4175 -5.469 -18.6323 -147.5187 -132.678 98.4356 -50.5227 48.951 57.1174 156.5911 26.4385 -78.1356 125.5934 21.0193 -120.5664 134.8594 -92.8067 8.4876 10.7463 112.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1451.5749957561 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.11D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00176 0.00283 0.00295 0.00308 0.00336 0.00351 0.00373 0.00388 0.00456 0.00519 0.00546 0.00579 0.00602 0.00674 0.00731 0.00774 0.00825 0.00908 0.01175 0.01320 0.01417 0.01587 0.01810 0.01941 0.02103 0.02267 0.02479 0.02699 0.02820 0.02908 0.03140 0.03245 0.03309 0.03470 0.03620 0.03658 0.03761 0.03966 0.04157 0.04180 0.04325 0.04357 0.04380 0.04406 0.04602 0.04682 0.04772 0.04825 0.04902 0.05042 0.05078 0.05188 0.05298 0.05408 0.05459 0.05574 0.05636 0.05735 0.05817 0.05860 0.05908 0.05989 0.06064 0.06180 0.06205 0.06267 0.06316 0.06377 0.06455 0.06516 0.06585 0.06602 0.06628 0.06718 0.06801 0.06895 0.06985 0.07097 0.07116 0.07247 0.07500 0.07535 0.07764 0.07886 0.07951 0.08075 0.08264 0.08375 0.08679 0.08829 0.09063 0.09626 0.10182 0.10678 0.11034 0.12905 0.14436 0.19904 0.39479 0.40143 0.41046 0.42983 0.46093 0.46228 0.47170 0.47509 0.48373 0.48791 0.48975 0.49173 0.49653 0.49883 0.49945 0.50205 0.50672 0.51070 0.51407 0.51864 0.52022 0.53407 0.54788 0.54873 0.54944 0.54967 0.54996 0.55075 0.55452 0.58131 -3.22583658e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 D121 D122 D123 D124 D125 D126 3.28495 3.32903 1.85107 1.86073 1.84908 3.49951 1.84870 3.48667 1.86448 1.85156 3.48228 3.36067 1.85866 1.85086 3.46125 3.43145 3.50613 1.84869 3.23789 3.43978 1.84151 3.43275 1.82392 1.85574 3.48180 1.87406 1.82385 3.35336 1.82412 1.86874 3.35735 3.32845 1.85821 1.82361 3.40100 1.85780 1.82393 3.48893 1.84993 1.84656 3.45975 1.85717 1.84150 1.84817 1.85556 3.36351 1.82325 1.85994 3.42069 1.85858 1.86098 1.63841 1.81986 1.92797 2.27049 1.87706 1.89618 1.83007 1.64565 1.74668 2.25999 2.07931 1.78377 1.84647 1.58626 1.67882 1.81909 1.89165 1.81296 1.85180 1.72953 1.70057 1.48479 2.00784 1.70389 2.14103 2.17319 1.85312 1.76872 2.09786 1.78727 1.85397 1.87751 2.05036 2.05983 1.68608 1.96832 1.85494 2.05466 1.76346 1.83419 1.81571 1.91585 1.65996 2.08764 1.82939 1.85322 1.81309 2.13951 1.81019 1.63100 1.70420 1.69770 1.76153 1.81465 1.83480 1.65706 1.79550 1.85970 2.15637 1.81589 1.55757 1.56303 1.84540 2.96180 3.16573 3.22652 3.07372 2.97400 3.17310 3.04259 2.86227 3.05069 2.93692 3.02887 2.85451 2.86264 3.01765 2.94474 3.13581 2.93520 3.15507 2.95602 3.13853 2.89149 3.15088 3.38266 3.19207 3.22338 3.03211 3.12045 3.10543 3.06231 3.12520 3.15714 3.14403 3.10858 3.17389 3.24399 3.11503 3.07245 3.31392 3.19256 2.92441 3.15583 3.10310 1.50137 -2.46352 -0.67317 -2.46595 -0.14766 1.64269 -0.43423 1.88407 -2.60877 -0.10699 -1.77546 -2.09354 2.52117 1.86081 0.19234 1.53473 -0.30712 -0.15930 -2.00115 -2.70625 1.73509 2.62491 -1.52791 -1.93314 0.19723 0.59115 2.72153 -1.11596 3.13009 0.80092 -2.91446 1.33160 -0.99758 0.74117 -1.29596 2.65805 0.09718 1.79586 2.05495 -2.52955 -1.65388 0.04481 1.33657 -0.21833 -0.64065 -2.19556 3.02259 1.46768 -1.31008 2.80519 0.85898 0.31290 -1.85501 2.48196 1.60996 -2.54143 -0.21595 -0.23424 1.89755 -2.06015 -0.27244 1.74532 -1.92207 1.68312 -2.58231 0.03348 1.42429 -2.65722 -0.42163 -0.48738 1.71429 -2.33331 0.13839 -1.78626 1.96805 -1.73656 2.62198 0.09310 2.22656 -2.13821 -0.34142 -2.33967 -0.42125 1.37553 -2.60554 -1.05594 -0.72412 0.82548 0.62422 -1.22781 2.06307 0.21104 -1.40156 3.02960 -3.06891 -1.06064 -1.22976 0.77851 0.87602 2.88429 1.97980 0.14918 -2.16397 2.28858 0.00163 -1.82900 2.27553 -0.05988 -0.26548 -2.60089 -2.26757 1.68021 -0.80026 0.91328 1.15832 2.87186 0.39153 -1.40097 2.10006 0.30757 -2.10918 2.38151 -1.76940 0.00590 0.04518 1.82048 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 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0.00009 0.00050 0.00001 -0.00019 -0.00031 0.00012 -0.00000 0.00006 -0.00001 0.00020 0.00053 -0.00018 0.00016 0.00005 -0.00010 -0.00016 -0.00005 0.00007 -0.00050 0.00010 -0.00023 -0.00029 0.00038 0.00012 0.00019 -0.00015 -0.00017 -0.00034 -0.00020 0.00034 -0.00010 -0.00022 -0.00003 0.00011 0.00004 -0.00001 -0.00006 -0.00007 -0.00001 0.00022 -0.00031 -0.00011 -0.00020 0.00017 0.00024 0.00015 0.00002 -0.00023 0.00001 -0.00015 -0.00021 0.00018 0.00009 0.00019 -0.00034 -0.00026 0.00032 0.00023 0.00025 0.00038 -0.00023 0.00005 0.00040 -0.00021 0.00007 0.00038 -0.00023 0.00004 -0.00046 -0.00037 -0.00055 -0.00047 -0.00026 -0.00018 0.00001 -0.00006 0.00009 0.00002 0.00021 0.00014 0.00093 0.00071 0.00106 0.00083 0.00050 0.00027 -0.00000 0.00019 -0.00000 0.00073 0.00092 0.00073 0.00004 0.00024 0.00004 0.00045 0.00011 0.00009 -0.00024 0.00038 0.00004 -0.00020 -0.00005 -0.00033 -0.00018 -0.00043 -0.00029 0.00006 -0.00063 0.00006 0.00023 -0.00046 0.00024 -0.00011 -0.00036 0.00041 -0.00010 -0.00035 0.00042 -0.00033 -0.00149 0.00005 0.00010 -0.00106 0.00048 0.00041 0.00022 -0.00066 0.00020 0.00001 -0.00086 0.00033 0.00038 0.00038 -0.00008 -0.00004 -0.00004 -0.00044 -0.00053 -0.00039 -0.00011 -0.00020 -0.00006 0.00012 -0.00002 0.00018 0.00003 -0.00000 0.00003 -0.00049 -0.00045 0.00104 0.00107 0.00064 0.00059 0.00086 0.00081 0.00025 0.00020 0.00010 0.00002 -0.00010 -0.00017 -0.00008 -0.00015 -0.00040 -0.00037 -0.00016 -0.00014 -0.00045 -0.00043 -0.00096 -0.00056 -0.00108 -0.00068 0.00051 -0.00006 0.00038 -0.00019 0.00072 0.00015 0.00015 0.00016 0.00013 0.00013 0.00027 0.00022 -0.00000 0.00001 0.00001 -0.00020 -0.00000 0.00000 -0.00002 0.00001 -0.00034 0.00029 -0.00003 -0.00001 0.00008 0.00000 0.00023 -0.00000 -0.00006 0.00005 -0.00002 0.00019 -0.00000 -0.00003 0.00030 0.00000 -0.00000 -0.00014 -0.00000 0.00001 -0.00013 -0.00012 0.00001 -0.00000 0.00006 -0.00001 -0.00000 0.00019 0.00002 0.00000 0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00026 -0.00001 0.00001 -0.00013 -0.00002 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-0.00009 -0.00019 -0.00021 0.00008 0.00005 0.00002 -0.00001 0.00006 0.00003 -0.00026 -0.00029 -0.00021 -0.00024 0.00010 0.00007 -0.00005 -0.00013 0.00020 0.00001 -0.00007 0.00025 -0.00015 -0.00023 0.00010 -0.00026 -0.00035 -0.00034 -0.00043 -0.00022 -0.00030 -0.00019 -0.00004 -0.00005 0.00010 -0.00024 -0.00008 0.00014 -0.00003 -0.00007 0.00010 -0.00006 -0.00010 0.00005 0.00003 0.00003 0.00005 0.00004 0.00003 -0.00030 -0.00029 -0.00028 -0.00008 -0.00007 -0.00006 0.00026 0.00020 0.00015 0.00019 0.00013 0.00008 -0.00001 0.00006 -0.00009 -0.00015 -0.00007 -0.00023 -0.00012 -0.00014 -0.00030 0.00023 0.00021 0.00005 -0.00014 -0.00006 -0.00001 0.00007 0.00004 0.00007 -0.00001 0.00003 0.00003 0.00007 -0.00018 -0.00020 0.00004 0.00003 0.00013 0.00012 0.00002 -0.00001 -0.00006 -0.00008 -0.00010 -0.00013 0.00028 0.00034 0.00001 0.00008 0.00015 0.00021 -0.00002 -0.00001 -0.00005 -0.00005 0.00036 0.00011 0.00027 0.00002 0.00031 0.00005 0.00007 0.00025 0.00010 0.00027 0.00019 0.00016 0.00002 0.00007 0.00005 -0.00078 -0.00000 0.00025 -0.00001 -0.00000 -0.00046 0.00001 0.00001 0.00002 0.00018 -0.00010 0.00024 0.00004 -0.00021 -0.00045 -0.00004 -0.00009 0.00004 -0.00002 0.00097 0.00004 0.00002 -0.00058 0.00001 -0.00002 -0.00068 0.00020 0.00009 0.00002 0.00013 0.00000 0.00002 0.00016 0.00005 -0.00001 0.00040 -0.00001 -0.00003 0.00000 0.00002 -0.00051 0.00003 0.00009 0.00001 -0.00001 -0.00001 -0.00002 0.00022 -0.00005 0.00008 -0.00011 -0.00009 -0.00003 -0.00033 0.00004 -0.00034 0.00009 0.00047 -0.00002 0.00011 -0.00009 0.00000 0.00041 0.00043 -0.00007 0.00093 0.00043 -0.00051 -0.00090 -0.00014 0.00116 -0.00016 -0.00024 0.00006 -0.00025 0.00113 -0.00002 -0.00001 -0.00080 -0.00016 -0.00027 0.00031 0.00006 -0.00008 0.00011 0.00003 -0.00045 0.00012 -0.00011 -0.00017 -0.00047 -0.00000 0.00005 0.00060 0.00003 -0.00013 -0.00040 0.00009 0.00015 0.00006 -0.00001 0.00018 0.00077 -0.00015 0.00004 0.00002 -0.00029 -0.00001 -0.00008 -0.00012 -0.00072 0.00001 -0.00019 -0.00028 0.00020 0.00034 0.00022 -0.00031 -0.00007 -0.00027 -0.00010 0.00030 -0.00002 -0.00012 -0.00004 0.00005 -0.00012 -0.00018 -0.00005 0.00023 -0.00015 0.00024 -0.00049 -0.00020 -0.00010 0.00032 0.00030 0.00028 0.00007 -0.00010 -0.00008 0.00005 -0.00032 0.00004 0.00005 -0.00014 -0.00009 -0.00016 0.00011 0.00034 -0.00005 0.00030 -0.00032 0.00011 0.00050 -0.00013 0.00031 0.00042 -0.00021 0.00022 -0.00034 -0.00028 -0.00062 -0.00055 -0.00045 -0.00039 0.00010 -0.00000 0.00011 0.00001 0.00027 0.00017 0.00068 0.00042 0.00085 0.00059 0.00059 0.00034 -0.00005 0.00006 0.00019 0.00074 0.00085 0.00098 -0.00011 0.00001 0.00014 0.00019 -0.00024 -0.00025 -0.00068 0.00016 -0.00026 -0.00040 -0.00009 -0.00038 -0.00008 -0.00067 -0.00037 0.00019 -0.00066 -0.00001 0.00034 -0.00051 0.00014 -0.00006 -0.00033 0.00044 -0.00005 -0.00032 0.00045 -0.00063 -0.00178 -0.00023 0.00002 -0.00113 0.00042 0.00067 0.00042 -0.00051 0.00039 0.00014 -0.00079 0.00032 0.00044 0.00028 -0.00023 -0.00011 -0.00026 -0.00056 -0.00067 -0.00069 0.00013 0.00001 -0.00001 -0.00002 -0.00008 0.00017 0.00011 0.00003 0.00010 -0.00049 -0.00042 0.00107 0.00114 0.00046 0.00039 0.00090 0.00083 0.00038 0.00032 0.00011 0.00002 -0.00016 -0.00025 -0.00018 -0.00027 -0.00012 -0.00003 -0.00015 -0.00006 -0.00031 -0.00021 -0.00098 -0.00057 -0.00113 -0.00072 0.00087 0.00004 0.00065 -0.00017 0.00103 0.00020 0.00023 0.00040 0.00022 0.00040 3.28514 3.32919 1.85109 1.86081 1.84912 3.49874 1.84870 3.48692 1.86446 1.85156 3.48182 3.36068 1.85867 1.85088 3.46143 3.43135 3.50637 1.84873 3.23768 3.43933 1.84147 3.43265 1.82396 1.85572 3.48277 1.87410 1.82387 3.35278 1.82413 1.86872 3.35667 3.32865 1.85829 1.82363 3.40113 1.85780 1.82394 3.48909 1.84998 1.84655 3.46015 1.85716 1.84147 1.84817 1.85559 3.36300 1.82328 1.86003 3.42070 1.85857 1.86097 1.63839 1.82008 1.92791 2.27057 1.87695 1.89608 1.83004 1.64532 1.74671 2.25965 2.07940 1.78424 1.84645 1.58638 1.67873 1.81909 1.89206 1.81339 1.85173 1.73046 1.70101 1.48428 2.00694 1.70375 2.14219 2.17303 1.85289 1.76878 2.09760 1.78840 1.85394 1.87750 2.04956 2.05967 1.68580 1.96864 1.85500 2.05459 1.76358 1.83422 1.81526 1.91597 1.65985 2.08747 1.82892 1.85321 1.81314 2.14011 1.81022 1.63087 1.70380 1.69779 1.76168 1.81472 1.83480 1.65724 1.79627 1.85955 2.15640 1.81591 1.55728 1.56302 1.84532 2.96168 3.16502 3.22653 3.07353 2.97373 3.17330 3.04293 2.86250 3.05038 2.93685 3.02860 2.85442 2.86294 3.01763 2.94462 3.13577 2.93525 3.15496 2.95583 3.13848 2.89172 3.15073 3.38290 3.19157 3.22318 3.03201 3.12077 3.10573 3.06258 3.12527 3.15704 3.14395 3.10862 3.17358 3.24403 3.11508 3.07230 3.31383 3.19240 2.92452 3.15616 3.10305 1.50168 -2.46384 -0.67306 -2.46546 -0.14779 1.64300 -0.43381 1.88386 -2.60854 -0.10733 -1.77574 -2.09415 2.52062 1.86036 0.19195 1.53483 -0.30712 -0.15920 -2.00115 -2.70598 1.73526 2.62558 -1.52749 -1.93229 0.19782 0.59175 2.72186 -1.11601 3.13015 0.80111 -2.91372 1.33244 -0.99659 0.74107 -1.29595 2.65819 0.09736 1.79562 2.05470 -2.53022 -1.65371 0.04454 1.33618 -0.21843 -0.64104 -2.19564 3.02192 1.46732 -1.30989 2.80453 0.85897 0.31324 -1.85553 2.48210 1.60990 -2.54176 -0.21551 -0.23429 1.89723 -2.05970 -0.27307 1.74354 -1.92230 1.68314 -2.58344 0.03390 1.42496 -2.65680 -0.42214 -0.48699 1.71444 -2.33409 0.13871 -1.78582 1.96833 -1.73678 2.62187 0.09283 2.22600 -2.13888 -0.34211 -2.33955 -0.42124 1.37553 -2.60556 -1.05602 -0.72395 0.82559 0.62425 -1.22771 2.06258 0.21062 -1.40049 3.03074 -3.06845 -1.06025 -1.22886 0.77934 0.87640 2.88461 1.97991 0.14919 -2.16413 2.28833 0.00145 -1.82927 2.27541 -0.05991 -0.26564 -2.60095 -2.26788 1.67999 -0.80123 0.91271 1.15719 2.87114 0.39240 -1.40092 2.10071 0.30739 -2.10815 2.38172 -1.76917 0.00630 0.04540 1.82088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001742 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.510285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 4 6 6 6 8 9 10 10 11 12 12 14 14 16 17 17 17 20 20 20 22 23 23 23 26 26 26 29 29 29 32 32 35 35 35 38 38 38 41 41 5 7 43 45 10 26 12 20 5 8 30 44 7 9 27 17 14 11 18 14 13 42 15 16 41 18 19 24 21 22 40 32 24 25 37 27 28 36 30 31 33 33 34 36 37 45 39 40 43 42 44 1.7383 1.7616 0.9795 0.9847 0.9785 1.8519 0.9783 1.8451 0.9866 0.9798 1.8427 1.7784 0.9836 0.9794 1.8316 1.8158 1.8554 0.9783 1.7134 1.8203 0.9745 1.8165 0.9652 0.982 1.8425 0.9917 0.9651 1.7745 0.9653 0.9889 1.7766 1.7613 0.9833 0.965 1.7997 0.9831 0.9652 1.8463 0.9789 0.9772 1.8308 0.9828 0.9745 0.978 0.9819 1.7799 0.9648 0.9842 1.8102 0.9835 0.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 43 5 5 5 8 8 30 7 7 9 2 2 11 3 3 13 9 9 9 11 11 15 8 8 8 18 18 19 3 3 3 21 21 22 24 24 25 2 2 2 27 27 28 30 30 31 22 22 33 36 36 37 39 39 40 16 16 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 7 43 45 43 45 45 8 30 44 30 44 44 9 27 27 11 18 18 13 42 42 11 15 16 15 16 16 18 19 24 19 24 24 21 22 40 22 40 40 25 37 37 27 28 36 28 36 36 31 33 33 33 34 34 37 45 45 40 43 43 42 44 44 93.8737 104.2702 110.4643 130.0892 107.5475 108.643 104.8553 94.289 100.0771 129.4877 119.1356 102.2025 105.7948 90.8861 96.1895 104.2262 108.3837 103.8751 106.1004 99.0945 97.4358 85.0724 115.041 97.6256 122.6717 124.5144 106.1761 101.3403 120.1984 102.4029 106.2244 107.5732 117.4772 118.0198 96.6052 112.7765 106.28 117.7235 101.0391 105.0913 104.0324 109.7701 95.1086 119.6129 104.8163 106.1814 103.8823 122.5851 103.716 93.4494 97.6434 97.2711 100.9281 103.972 105.1266 94.9428 102.8747 106.5531 123.5507 104.043 89.2424 89.555 105.7338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 12 1 1 4 6 10 14 10 20 17 6 4 29 26 23 20 12 1 4 1 10 12 1 1 4 6 10 14 10 20 17 6 4 29 26 23 20 12 1 4 2 3 5 7 8 9 11 16 18 22 24 27 30 33 36 37 40 42 43 44 45 2 3 5 7 8 9 11 16 18 22 24 27 30 33 36 37 40 42 43 44 26 20 4 6 17 14 14 41 17 32 23 26 29 32 35 35 38 41 38 41 35 26 20 4 6 17 14 14 41 17 32 23 26 29 32 35 35 38 41 38 41 3 1 2 2 6 2 1 1 1 1 1 4 3 2 1 2 2 1 3 2 2 3 1 2 2 6 2 1 1 1 1 1 4 3 2 1 2 2 1 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3832 184.8658 176.111 170.3979 181.8053 174.3275 163.9962 174.7916 168.2731 173.5412 163.5516 164.017 172.8987 168.7212 179.6687 168.1744 180.7723 169.3672 179.8247 165.6704 180.5318 193.8119 182.892 184.6862 173.7271 178.7886 177.9278 175.4572 179.0606 180.8908 180.1398 178.1083 181.8507 185.8667 178.4783 176.0383 189.8739 182.9201 167.5561 180.8155 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 D121 D122 D123 D124 D125 7 7 7 43 43 43 45 45 45 5 5 43 43 45 45 5 5 7 7 43 43 5 5 7 7 45 45 5 5 5 30 30 30 44 44 44 5 5 8 8 44 44 5 5 8 8 30 30 7 7 7 27 27 27 7 7 7 9 9 9 2 2 2 18 18 18 2 2 2 11 11 11 11 11 11 18 18 18 13 13 13 42 42 42 3 3 13 13 9 9 11 11 15 15 8 8 18 18 19 19 3 3 21 21 40 40 3 3 21 21 22 22 24 24 25 25 2 2 27 27 28 28 30 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 29 29 29 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 35 35 35 35 35 35 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 41 41 41 41 41 41 14 14 14 14 14 14 26 26 26 26 26 26 14 14 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 20 20 20 20 20 20 41 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 32 32 32 8 30 44 8 30 44 8 30 44 9 27 9 27 9 27 36 37 36 37 36 37 39 40 39 40 39 40 18 19 24 18 19 24 18 19 24 31 33 31 33 31 33 16 42 16 42 16 42 11 15 16 11 15 16 2 28 36 2 28 36 9 15 16 9 15 16 8 19 24 8 19 24 27 28 36 27 28 36 21 22 40 21 22 40 16 44 16 44 42 44 42 44 42 44 25 37 25 37 25 37 33 34 33 34 33 34 39 43 39 43 39 43 36 45 36 45 37 45 37 45 37 45 22 34 22 86.0222 -141.1493 -38.5699 -141.2888 -8.4603 94.1191 -24.8794 107.9491 -149.4715 -6.1301 -101.7265 -119.9509 144.4527 106.6165 11.0201 87.9335 -17.5967 -9.1275 -114.6577 -155.0565 99.4133 150.3961 -87.5426 -110.7607 11.3006 33.8706 155.9319 -63.94 179.3409 45.8891 -166.986 76.2948 -57.157 42.4661 -74.2531 152.2951 5.5678 102.8952 117.7402 -144.9324 -94.7601 2.5673 76.5799 -12.5096 -36.7068 -125.7962 173.1814 84.092 -75.062 160.7257 49.2158 17.9279 -106.2844 142.2057 92.2439 -145.6134 -12.3729 -13.4211 108.7215 -118.038 -15.6095 99.9997 -110.1266 96.4354 -147.9554 1.9183 81.6059 -152.2476 -24.1578 -27.9249 98.2216 -133.6886 7.9294 -102.345 112.7607 -99.4974 150.2282 5.334 127.5723 -122.5102 -19.5619 -134.0534 -24.136 78.8123 -149.2865 -60.501 -41.4889 47.2966 35.7649 -70.3484 118.2051 12.0918 -80.3033 173.5834 -175.8356 -60.7702 -70.4601 44.6053 50.1923 165.2577 113.4343 8.5472 -123.9866 131.1262 0.0933 -104.7939 130.3783 -3.4309 -15.211 -149.0202 -129.9221 96.2687 -45.8513 52.3273 66.3666 164.5452 22.4329 -80.2694 120.3245 17.6222 -120.847 136.4506 -101.3791 0.338 2.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0493394238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0489,-.8431,1.2408;3.3199,1.3717,.0146;-2.8204,1.5166,1.2606;-.1377,-.6592,-1.4684;-.0084,-.7227,-.4924;.507,1.8308,1.6379;.2828,.8875,1.4727;.7668,-.6889,-1.844;.6354,2.2331,.7541;3.2267,1.5816,-.9366;2.4042,2.1088,-.987;-2.2913,2.3083,1.0365;-1.4122,2.1667,1.4324;.8104,2.9863,-.9324;.7444,3.9489,-.9587;-.0266,2.6442,-1.3154;2.5473,-.7088,-2.1998;2.8409,.1371,-1.7734;2.8605,-.6738,-3.1121;-3.8883,.012,1.2446;-4.7714,.0786,1.6285;-4.0144,-.0276,.2646;3.363,-2.7608,-.5544;3.1234,-2.0473,-1.1872;4.3243,-2.8294,-.6053;3.1655,1.0115,1.8245;2.2644,1.3945,1.9134;3.7225,1.4854,2.4543;-2.2827,-2.4492,-1.3453;-1.4682,-1.9333,-1.5146;-2.3133,-2.5211,-.3713;-3.8816,-.1483,-1.4876;-3.375,-.9899,-1.5163;-3.2119,.5358,-1.6697;2.5596,-1.7331,1.9007;2.8839,-.8106,1.9209;2.8841,-2.1002,1.0498;-2.3309,-2.2279,1.4818;-2.5999,-2.8678,2.1519;-2.9734,-1.4839,1.5306;-1.5795,1.6943,-1.6001;-1.85,1.884,-.6738;-.7149,-1.4125,1.4687;-1.0645,.8557,-1.5616;.8753,-1.2954,1.5274; 0.3548357 0.2215102 0.1974997 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.19D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 7.54182051e-01 8.43159388e-01 1.22119217e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000387507 0.001895994 -0.000390890 0.001944552 -0.000661503 -0.002014114 0.001590885 -0.001692139 0.001339000 -0.000626280 0.000074768 0.002332300 0.000585136 -0.000110410 -0.000863007 0.000996807 0.001046231 -0.000800648 0.000815074 -0.002382504 0.001333816 -0.000582250 -0.000165526 -0.000724968 -0.001794669 0.001261534 0.000945856 -0.002474293 0.000347590 -0.001104185 0.001315702 0.002035926 0.001584829 -0.000957330 0.001674995 0.000553287 -0.000116168 0.000208315 -0.003547144 -0.000030285 -0.001006479 -0.002323959 -0.000662006 0.002716045 -0.000088732 -0.000045496 0.000075321 0.001522840 0.000869540 -0.001163313 0.000196326 -0.000506564 -0.000111054 0.000155523 -0.002452265 -0.000610820 0.001020331 -0.000475541 0.000245896 -0.000913898 0.002501235 0.000570898 0.001032150 0.000226474 -0.000039212 0.000621446 0.002372804 -0.001913552 0.000869051 -0.001184248 0.002420284 0.002006261 -0.001794362 -0.001397239 -0.003106505 -0.001092923 -0.002307710 0.000614498 0.001176851 0.001154848 0.000938062 0.000101901 0.000869036 -0.002827328 -0.000898670 -0.002077037 0.002844944 -0.001818032 0.001564344 -0.001760342 0.003806648 -0.000262282 -0.002318261 0.000812056 -0.000079018 0.001914820 -0.000541447 -0.001712075 -0.000353543 -0.002477610 0.002668354 -0.000847688 0.002044296 -0.001617910 -0.000514591 -0.001085810 0.002911992 -0.001338624 -0.001207299 -0.001148926 0.000226817 -0.002880887 -0.001449802 0.000122658 0.002381286 -0.001663097 -0.000703569 0.000813737 0.001786107 0.001295018 -0.001079491 0.000956763 0.002145562 0.001233689 0.000556930 0.000521814 0.000561551 -0.000840883 0.000786963 -0.000354232 -0.002434917 -0.000256288 0.000600427 -0.000194758 -0.000125890 0.003806648 0.001476123 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22882222833 -1147.22882310648 -0.000000878152 -1147.22882309758 0.000000008897 -1147.22882312126 -0.000000023679 -1147.22882312149 -0.000000000225 -1147.22882312163 -0.000000000142 -1147.22882312 6 1.143306849737e+03 -5.614765533513e+03 1.872546704524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44976.200S Thu Jul 18 22:14:22 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.894769 0.369266 0.385268 -0.872115 0.437667 -0.695136 0.352259 0.466517 0.375545 -0.733196 0.383080 -0.676515 0.283892 -0.779681 0.344237 0.419021 -0.806211 0.440261 0.337319 -0.780139 0.343322 0.455476 -0.758802 0.435503 0.318873 -0.734562 0.383631 0.343538 -0.720950 0.365234 0.354555 -0.722428 0.397596 0.306146 -0.765606 0.353799 0.416319 -0.760061 0.353047 0.405954 -0.833808 0.414080 0.430900 0.414179 0.447495 -0.00000 -19.13257 -19.13170 -19.13104 -19.13017 -19.12869 -19.12248 -19.11906 -19.11807 -19.11764 -19.11642 -19.11637 -19.11499 -19.11493 -19.11353 -19.11135 -1.03088 -1.02702 -1.02239 -1.02125 -1.01740 -1.01371 -1.01162 -1.00920 -1.00498 -1.00287 -0.99954 -0.99763 -0.99478 -0.98932 -0.98641 -0.54970 -0.54497 -0.54130 -0.53971 -0.53768 -0.53409 -0.53320 -0.53071 -0.52802 -0.52657 -0.52511 -0.52381 -0.52243 -0.52070 -0.51795 -0.44483 -0.43197 -0.42848 -0.42264 -0.41807 -0.40861 -0.40647 -0.40318 -0.39749 -0.39560 -0.38862 -0.38485 -0.37952 -0.37784 -0.36449 -0.33333 -0.33203 -0.32865 -0.32786 -0.32755 -0.32365 -0.32207 -0.32153 -0.32039 -0.31911 -0.31859 -0.31568 -0.31502 -0.31373 -0.31286 -0.00084 0.02307 0.03505 0.04237 0.05806 0.06338 0.06592 0.07337 0.08885 0.09372 0.10198 0.10374 0.10495 0.11119 0.11821 0.12284 0.12444 0.13547 0.13758 0.13911 0.14181 0.14843 0.15118 0.15446 0.15989 0.16469 0.17179 0.17458 0.17771 0.18428 0.18962 0.19231 0.19493 0.19800 0.20483 0.20646 0.20766 0.21680 0.22070 0.22297 0.22671 0.22848 0.23200 0.23736 0.24184 0.24549 0.24710 0.25127 0.25450 0.25611 0.25966 0.26146 0.26602 0.26871 0.27067 0.27446 0.27692 0.27901 0.28285 0.28682 0.28832 0.29376 0.29736 0.29950 0.30346 0.30569 0.30998 0.31892 0.32916 0.33332 0.34109 0.35744 0.36396 0.37818 0.38234 0.39969 0.41223 0.42929 0.43744 0.45036 0.45411 0.46522 0.47284 0.47531 0.48436 0.48958 0.50974 0.51064 0.51888 0.52063 0.52467 0.53335 0.54411 0.55047 0.55528 0.56279 0.56999 0.57239 0.57726 0.58799 0.59059 0.59687 0.60837 0.61086 0.62621 0.62754 0.63545 0.63761 0.64744 0.66017 0.66740 0.67127 0.67880 0.68221 0.69397 0.70306 0.71429 0.72027 0.73754 0.75542 0.93803 0.95274 0.95912 0.96820 0.96877 0.97441 0.98541 0.98975 0.99260 1.00010 1.00693 1.01001 1.01619 1.02646 1.03353 1.03541 1.04331 1.04555 1.05318 1.05740 1.06089 1.06418 1.06943 1.07621 1.08451 1.08956 1.09221 1.09734 1.10208 1.10353 1.10864 1.11380 1.11598 1.12054 1.12760 1.13463 1.14868 1.15798 1.16056 1.17201 1.17876 1.18166 1.19780 1.20039 1.22250 1.23543 1.25227 1.25718 1.26796 1.27675 1.28753 1.29354 1.30249 1.30868 1.31284 1.31987 1.32757 1.33007 1.33971 1.35009 1.35131 1.36155 1.36552 1.37033 1.38139 1.38444 1.39362 1.40218 1.40761 1.41630 1.42502 1.43216 1.44425 1.45051 1.45422 1.46350 1.47045 1.48267 1.48977 1.48987 1.50651 1.50879 1.52051 1.52774 1.55365 1.56147 1.56474 1.57072 1.58132 1.58903 1.59258 1.60067 1.60993 1.61487 1.62522 1.62799 1.63109 1.65548 1.67067 1.68283 1.69341 1.70476 1.71184 1.71544 1.72552 1.73428 1.74187 1.75038 1.76501 1.77008 1.77583 1.77994 1.79654 1.80663 1.81265 1.82590 1.83078 1.84391 1.87213 1.92733 2.03041 2.03446 2.03933 2.04893 2.05075 2.05374 2.21089 2.21894 2.23609 2.24996 2.25661 2.26373 2.29153 2.29277 2.30613 2.31944 2.32106 2.33568 2.35219 2.35766 2.36870 2.37713 2.38605 2.38699 2.42016 2.43101 2.44739 2.46434 2.46960 2.48625 2.55049 2.56550 2.57476 2.58122 2.58999 2.61194 2.66754 2.68341 2.69813 2.70331 2.70761 2.71677 2.73118 2.74096 2.74904 2.75446 2.76085 2.76481 2.76669 2.77440 2.79450 2.81162 2.81525 2.83418 2.85625 2.86202 2.87179 2.87902 2.90144 2.93449 3.06745 3.07632 3.07944 3.08948 3.09062 3.09539 3.09694 3.09954 3.10661 3.10900 3.11736 3.12551 3.12668 3.13333 3.13656 3.14270 3.14450 3.14971 3.15348 3.15707 3.16786 3.17129 3.17508 3.17986 3.18399 3.18868 3.19425 3.20485 3.21319 3.21665 3.29352 3.29437 3.30937 3.30971 3.31438 3.32267 3.33255 3.33630 3.35130 3.35760 3.35872 3.37355 3.38479 3.39179 3.41670 3.68272 3.69123 3.70307 3.71141 3.71575 3.72176 3.72787 3.74542 3.75270 3.75418 3.76127 3.77379 3.77772 3.82499 3.84868 3.90671 3.91710 3.92498 3.92949 3.93573 3.93834 3.94552 3.94914 3.95085 3.96402 3.97317 3.98491 3.99044 4.00971 4.00988 5.00688 5.02243 5.02737 5.03878 5.04470 5.04513 5.05122 5.05426 5.06314 5.07179 5.08499 5.10251 5.14173 5.16211 5.19622 5.33822 5.37744 5.38799 5.39818 5.43018 5.43940 5.45155 5.46066 5.47000 5.47660 5.48547 5.49765 5.51523 5.53337 5.56181 5.65295 5.66256 5.66716 5.67115 5.67773 5.68245 5.71134 5.71911 5.72449 5.74054 5.75139 5.75607 5.76018 5.79785 5.80348 49.88392 49.89237 49.90548 49.91283 49.91907 49.92501 49.92555 49.93479 49.93890 49.94313 49.95182 49.95942 49.96719 49.97655 49.99531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.882573 0.375298 0.376057 -0.853087 0.426771 -0.790351 0.411411 0.439566 0.419360 -0.740036 0.381659 -0.754817 0.355156 -0.757218 0.348425 0.381019 -0.776817 0.427476 0.337634 -0.758504 0.347245 0.432961 -0.758247 0.424605 0.322820 -0.736260 0.383953 0.348314 -0.729133 0.354539 0.377235 -0.769242 0.379545 0.351821 -0.776474 0.370606 0.417287 -0.746751 0.360694 0.390526 -0.832960 0.424453 0.424000 0.434771 0.437265 -0.00000 1.53158286e+00 9.76957824e-01 1.49227768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8929 2.4832 3.7930 5.9756 -89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105 12.2030 -11.0779 -1.1251 12.3207 -29.1220 -5.6105 54.1027 74.7420 -3.8301 24.4694 -41.9561 104.0036 40.1665 -3.1238 18.8134 81.9150 -3369.0668 -1966.2380 -1295.8329 -119.7977 -441.5765 185.9137 -201.2993 -227.9762 29.0741 -1059.5652 -779.1242 -612.5705 72.7944 -87.8986 101.4137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2288231 4.087E-9 1.789E-5 23.7229722,-10.2250727,-13.4978995,-3.9365054,13.7881447,-3.8918058 C01 [X(H30O15)] 0.2773058 0.9132943 -2.1485065 0.000036659 -0.000014455 0.000014128 0.000011458 0.000017771 -0.000008427 0.000023150 0.000014070 -0.000004675 0.000017466 -0.000021336 0.000019495 -0.000033875 -0.000006789 0.000011523 0.000005895 -0.000011615 0.000015481 -0.000003021 0.000024186 -0.000017818 -0.000006645 0.000004777 0.000013250 0.000016119 -0.000007495 -0.000015779 -0.000000544 -0.000033918 0.000022749 0.000013325 -0.000001459 -0.000004729 -0.000005510 -0.000034294 -0.000054214 0.000025048 0.000013062 0.000017230 -0.000035519 0.000010130 0.000008160 0.000028932 0.000010926 0.000010041 0.000006605 0.000026330 -0.000040094 0.000029994 0.000015713 -0.000007829 -0.000019112 0.000012077 0.000006007 -0.000005609 -0.000008252 0.000015431 0.000018811 0.000002717 -0.000020013 0.000009705 -0.000001604 -0.000016093 -0.000013453 -0.000018340 -0.000003116 -0.000017735 -0.000021955 0.000001749 -0.000022250 0.000020762 0.000019188 -0.000016574 -0.000006065 0.000014822 -0.000003414 -0.000011301 -0.000014621 -0.000018289 -0.000007124 -0.000005161 -0.000013939 0.000002618 -0.000000238 -0.000006752 0.000000610 0.000027618 -0.000027867 0.000014185 -0.000035478 0.000013182 0.000006873 0.000000865 0.000021664 0.000017975 -0.000014606 0.000020845 0.000005397 -0.000005370 0.000001067 0.000009693 0.000005635 -0.000005294 0.000000160 0.000038409 -0.000008791 -0.000022502 0.000019818 -0.000019112 -0.000003244 -0.000007245 -0.000016880 -0.000001538 -0.000015854 0.000000419 -0.000010355 -0.000009005 0.000011270 0.000011847 0.000019623 0.000020598 -0.000024073 0.000008566 -0.000035603 0.000001328 0.000002888 0.000011532 -0.000010765 0.000000737 0.000017913 0.000043806 0.000020412 -0.000025873 -0.000008535 -0.000033457 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1021,-.7646,-.6701;-1.9743,.9858,-2.8103;2.4028,1.8869,1.5836;-1.0607,-.7629,.9826;-.3158,-.7676,.3356;.8542,1.866,-1.4021;.9551,.9429,-1.078;-1.8634,-.9182,.4426;.0034,2.1854,-1.0368;-2.7362,1.1334,-2.2142;-2.3915,1.7414,-1.5296;1.831,2.5979,1.2304;1.6944,2.3916,.2879;-1.5802,2.7881,-.2808;-1.6831,3.7475,-.2587;-1.3971,2.5111,.6434;-3.1308,-1.1572,-.8357;-3.0416,-.3188,-1.3578;-4.0617,-1.2241,-.5898;3.1576,.5099,2.5522;3.9511,.7,3.068;2.4203,.4116,3.2038;-1.9657,-3.1577,-2.327;-2.4451,-2.4715,-1.8112;-2.526,-3.3337,-3.0927;-.3478,.7797,-3.6712;.1728,1.2636,-2.9919;-.1893,1.2359,-4.5069;.4342,-2.2961,2.7814;-.2149,-1.8853,2.1745;1.2659,-2.2917,2.2685;.912,.1476,4.0742;.7132,-.7438,3.7111;.3111,.7397,3.5863;.3814,-1.8698,-3.0764;.1082,-.989,-3.4019;-.456,-2.332,-2.8543;2.7737,-1.8617,1.2381;3.5536,-2.4172,1.1199;3.0754,-1.0509,1.7075;-.6665,1.7165,2.1366;.2253,2.0026,1.8364;1.7784,-1.2294,-.1353;-.8146,.8323,1.729;.9416,-1.2812,-1.4929; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF261 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1021,-.7646,-.6701;-1.9743,.9858,-2.8103;2.4028,1.8869,1.5836;-1.0607,-.7629,.9826;-.3158,-.7676,.3356;.8542,1.866,-1.4021;.9551,.9429,-1.078;-1.8634,-.9182,.4426;.0034,2.1854,-1.0368;-2.7362,1.1334,-2.2142;-2.3915,1.7414,-1.5296;1.831,2.5979,1.2304;1.6944,2.3916,.2879;-1.5802,2.7881,-.2808;-1.6831,3.7475,-.2587;-1.3971,2.5111,.6434;-3.1308,-1.1572,-.8357;-3.0416,-.3188,-1.3578;-4.0617,-1.2241,-.5898;3.1576,.5099,2.5522;3.9511,.7,3.068;2.4203,.4116,3.2038;-1.9657,-3.1577,-2.327;-2.4451,-2.4715,-1.8112;-2.526,-3.3337,-3.0927;-.3478,.7797,-3.6712;.1728,1.2636,-2.9919;-.1893,1.2359,-4.5069;.4342,-2.2961,2.7814;-.2149,-1.8853,2.1745;1.2659,-2.2917,2.2685;.912,.1476,4.0742;.7132,-.7438,3.7111;.3111,.7397,3.5863;.3814,-1.8698,-3.0764;.1082,-.989,-3.4019;-.456,-2.332,-2.8543;2.7737,-1.8617,1.2381;3.5536,-2.4172,1.1199;3.0754,-1.0509,1.7075;-.6665,1.7165,2.1366;.2253,2.0026,1.8364;1.7784,-1.2294,-.1353;-.8146,.8323,1.729;.9416,-1.2812,-1.4929; Optimization 15-agua/ CONF261 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF261/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 4 6 6 6 8 9 10 10 11 12 12 14 14 16 17 17 17 20 20 20 22 23 23 23 26 26 26 29 29 29 32 32 35 35 35 38 38 38 41 41 5 7 43 45 10 26 12 20 5 8 30 44 7 9 27 17 14 11 18 14 13 42 15 16 41 18 19 24 21 22 40 32 24 25 37 27 28 36 30 31 33 33 34 36 37 45 39 40 43 42 44 1.7383 1.7616 0.9795 0.9847 0.9785 1.8519 0.9783 1.8451 0.9866 0.9798 1.8427 1.7784 0.9836 0.9794 1.8316 1.8158 1.8554 0.9783 1.7134 1.8203 0.9745 1.8165 0.9652 0.982 1.8425 0.9917 0.9651 1.7745 0.9653 0.9889 1.7766 1.7613 0.9833 0.965 1.7997 0.9831 0.9652 1.8463 0.9789 0.9772 1.8308 0.9828 0.9745 0.978 0.9819 1.7799 0.9648 0.9842 1.8102 0.9835 0.9848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 7 7 43 5 5 5 8 8 30 7 7 9 2 2 11 3 3 13 9 9 9 11 11 15 8 8 8 18 18 19 3 3 3 21 21 22 24 24 25 2 2 2 27 27 28 30 30 31 22 22 33 36 36 37 39 39 40 16 16 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 7 43 45 43 45 45 8 30 44 30 44 44 9 27 27 11 18 18 13 42 42 11 15 16 15 16 16 18 19 24 19 24 24 21 22 40 22 40 40 25 37 37 27 28 36 28 36 36 31 33 33 33 34 34 37 45 45 40 43 43 42 44 44 93.8737 104.2702 110.4643 130.0892 107.5475 108.643 104.8553 94.289 100.0771 129.4877 119.1356 102.2025 105.7948 90.8861 96.1895 104.2262 108.3837 103.8751 106.1004 99.0945 97.4358 85.0724 115.041 97.6256 122.6717 124.5144 106.1761 101.3403 120.1984 102.4029 106.2244 107.5732 117.4772 118.0198 96.6052 112.7765 106.28 117.7235 101.0391 105.0913 104.0324 109.7701 95.1086 119.6129 104.8163 106.1814 103.8823 122.5851 103.716 93.4494 97.6434 97.2711 100.9281 103.972 105.1266 94.9428 102.8747 106.5531 123.5507 104.043 89.2424 89.555 105.7338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 12 1 1 4 6 10 14 10 20 17 6 4 29 26 23 20 12 1 4 1 10 12 1 1 4 6 10 14 10 20 17 6 4 29 26 23 20 12 1 4 1 2 3 5 7 8 9 11 16 18 22 24 27 30 33 36 37 40 42 43 44 45 2 3 5 7 8 9 11 16 18 22 24 27 30 33 36 37 40 42 43 44 45 26 20 4 6 17 14 14 41 17 32 23 26 29 32 35 35 38 41 38 41 35 26 20 4 6 17 14 14 41 17 32 23 26 29 32 35 35 38 41 38 41 35 3 1 2 2 6 2 1 1 1 1 1 4 3 2 1 2 2 1 3 2 2 3 1 2 2 6 2 1 1 1 1 1 4 3 2 1 2 2 1 3 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3832 184.8658 176.111 170.3979 181.8053 174.3275 163.9962 174.7916 168.2731 173.5412 163.5516 164.017 172.8987 168.7212 179.6687 168.1744 180.7723 169.3672 179.8247 165.6704 180.5318 193.8119 182.892 184.6862 173.7271 178.7886 177.9278 175.4572 179.0606 180.8908 180.1398 178.1083 181.8507 185.8667 178.4783 176.0383 189.8739 182.9201 167.5561 180.8155 177.7946 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 D121 D122 D123 D124 D125 D126 7 7 7 43 43 43 45 45 45 5 5 43 43 45 45 5 5 7 7 43 43 5 5 7 7 45 45 5 5 5 30 30 30 44 44 44 5 5 8 8 44 44 5 5 8 8 30 30 7 7 7 27 27 27 7 7 7 9 9 9 2 2 2 18 18 18 2 2 2 11 11 11 11 11 11 18 18 18 13 13 13 42 42 42 3 3 13 13 9 9 11 11 15 15 8 8 18 18 19 19 3 3 21 21 40 40 3 3 21 21 22 22 24 24 25 25 2 2 27 27 28 28 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 29 29 29 29 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 35 35 35 35 35 35 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 41 41 41 41 41 41 14 14 14 14 14 14 26 26 26 26 26 26 14 14 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 20 20 20 20 20 20 41 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 32 32 32 32 8 30 44 8 30 44 8 30 44 9 27 9 27 9 27 36 37 36 37 36 37 39 40 39 40 39 40 18 19 24 18 19 24 18 19 24 31 33 31 33 31 33 16 42 16 42 16 42 11 15 16 11 15 16 2 28 36 2 28 36 9 15 16 9 15 16 8 19 24 8 19 24 27 28 36 27 28 36 21 22 40 21 22 40 16 44 16 44 42 44 42 44 42 44 25 37 25 37 25 37 33 34 33 34 33 34 39 43 39 43 39 43 36 45 36 45 37 45 37 45 37 45 22 34 22 34 86.0222 -141.1493 -38.5699 -141.2888 -8.4603 94.1191 -24.8794 107.9491 -149.4715 -6.1301 -101.7265 -119.9509 144.4527 106.6165 11.0201 87.9335 -17.5967 -9.1275 -114.6577 -155.0565 99.4133 150.3961 -87.5426 -110.7607 11.3006 33.8706 155.9319 -63.94 179.3409 45.8891 -166.986 76.2948 -57.157 42.4661 -74.2531 152.2951 5.5678 102.8952 117.7402 -144.9324 -94.7601 2.5673 76.5799 -12.5096 -36.7068 -125.7962 173.1814 84.092 -75.062 160.7257 49.2158 17.9279 -106.2844 142.2057 92.2439 -145.6134 -12.3729 -13.4211 108.7215 -118.038 -15.6095 99.9997 -110.1266 96.4354 -147.9554 1.9183 81.6059 -152.2476 -24.1578 -27.9249 98.2216 -133.6886 7.9294 -102.345 112.7607 -99.4974 150.2282 5.334 127.5723 -122.5102 -19.5619 -134.0534 -24.136 78.8123 -149.2865 -60.501 -41.4889 47.2966 35.7649 -70.3484 118.2051 12.0918 -80.3033 173.5834 -175.8356 -60.7702 -70.4601 44.6053 50.1923 165.2577 113.4343 8.5472 -123.9866 131.1262 0.0933 -104.7939 130.3783 -3.4309 -15.211 -149.0202 -129.9221 96.2687 -45.8513 52.3273 66.3666 164.5452 22.4329 -80.2694 120.3245 17.6222 -120.847 136.4506 -101.3791 0.338 2.5885 104.3056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00074 0.00083 0.00091 0.00120 0.00130 0.00147 0.00174 0.00185 0.00201 0.00214 0.00225 0.00263 0.00268 0.00274 0.00294 0.00324 0.00351 0.00381 0.00425 0.00431 0.00463 0.00472 0.00489 0.00507 0.00543 0.00563 0.00575 0.00600 0.00630 0.00652 0.00672 0.00718 0.00721 0.00743 0.00757 0.00770 0.00858 0.00862 0.00896 0.00916 0.00928 0.00986 0.00998 0.01009 0.01038 0.01055 0.01075 0.01104 0.01133 0.01151 0.01174 0.01191 0.01243 0.01291 0.01338 0.01353 0.01371 0.01376 0.01410 0.01437 0.01483 0.01491 0.01524 0.01545 0.01597 0.01641 0.01695 0.01717 0.01772 0.01803 0.01915 0.01952 0.01978 0.02071 0.02143 0.02333 0.02654 0.02937 0.03439 0.03507 0.03723 0.03894 0.04022 0.04224 0.04348 0.04400 0.04443 0.04634 0.04833 0.05037 0.05555 0.06376 0.06449 0.06747 0.08148 0.08548 0.11024 0.14191 0.33908 0.34683 0.35769 0.38140 0.41250 0.41486 0.42288 0.43353 0.43975 0.44120 0.44354 0.44922 0.44979 0.45379 0.45693 0.45955 0.46345 0.46506 0.46553 0.46772 0.46867 0.47255 0.47288 0.48264 0.52651 0.52672 0.52676 0.52687 0.52749 0.52810 Angle between quadratic step and forces= 60.54 degrees. 1 2 3 0.00219460 0.00000478 0.00000000 0.00000415 0.00000221 0.00000221 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 D121 D122 D123 D124 D125 D126 3.28495 3.32903 1.85107 1.86073 1.84908 3.49951 1.84870 3.48667 1.86448 1.85156 3.48228 3.36067 1.85866 1.85086 3.46125 3.43145 3.50613 1.84869 3.23789 3.43978 1.84151 3.43275 1.82392 1.85574 3.48180 1.87406 1.82385 3.35336 1.82412 1.86874 3.35735 3.32845 1.85821 1.82361 3.40100 1.85780 1.82393 3.48893 1.84993 1.84656 3.45975 1.85717 1.84150 1.84817 1.85556 3.36351 1.82325 1.85994 3.42069 1.85858 1.86098 1.63841 1.81986 1.92797 2.27049 1.87706 1.89618 1.83007 1.64565 1.74668 2.25999 2.07931 1.78377 1.84647 1.58626 1.67882 1.81909 1.89165 1.81296 1.85180 1.72953 1.70057 1.48479 2.00784 1.70389 2.14103 2.17319 1.85312 1.76872 2.09786 1.78727 1.85397 1.87751 2.05036 2.05983 1.68608 1.96832 1.85494 2.05466 1.76346 1.83419 1.81571 1.91585 1.65996 2.08764 1.82939 1.85322 1.81309 2.13951 1.81019 1.63100 1.70420 1.69770 1.76153 1.81465 1.83480 1.65706 1.79550 1.85970 2.15637 1.81589 1.55757 1.56303 1.84540 2.96180 3.16573 3.22652 3.07372 2.97400 3.17310 3.04259 2.86227 3.05069 2.93692 3.02887 2.85451 2.86264 3.01765 2.94474 3.13581 2.93520 3.15507 2.95602 3.13853 2.89149 3.15088 3.38266 3.19207 3.22338 3.03211 3.12045 3.10543 3.06231 3.12520 3.15714 3.14403 3.10858 3.17389 3.24399 3.11503 3.07245 3.31392 3.19256 2.92441 3.15583 3.10310 1.50137 -2.46352 -0.67317 -2.46595 -0.14766 1.64269 -0.43423 1.88407 -2.60877 -0.10699 -1.77546 -2.09354 2.52117 1.86081 0.19234 1.53473 -0.30712 -0.15930 -2.00115 -2.70625 1.73509 2.62491 -1.52791 -1.93314 0.19723 0.59115 2.72153 -1.11596 3.13009 0.80092 -2.91446 1.33160 -0.99758 0.74117 -1.29596 2.65805 0.09718 1.79586 2.05495 -2.52955 -1.65388 0.04481 1.33657 -0.21833 -0.64065 -2.19556 3.02259 1.46768 -1.31008 2.80519 0.85898 0.31290 -1.85501 2.48196 1.60996 -2.54143 -0.21595 -0.23424 1.89755 -2.06015 -0.27244 1.74532 -1.92207 1.68312 -2.58231 0.03348 1.42429 -2.65722 -0.42163 -0.48738 1.71429 -2.33331 0.13839 -1.78626 1.96805 -1.73656 2.62198 0.09310 2.22656 -2.13821 -0.34142 -2.33967 -0.42125 1.37553 -2.60554 -1.05594 -0.72412 0.82548 0.62422 -1.22781 2.06307 0.21104 -1.40156 3.02960 -3.06891 -1.06064 -1.22976 0.77851 0.87602 2.88429 1.97980 0.14918 -2.16397 2.28858 0.00163 -1.82900 2.27553 -0.05988 -0.26548 -2.60089 -2.26757 1.68021 -0.80026 0.91328 1.15832 2.87186 0.39153 -1.40097 2.10006 0.30757 -2.10918 2.38151 -1.76940 0.00590 0.04518 1.82048 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00000 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-1.85716 2.48202 1.60894 -2.54458 -0.21315 -0.23514 1.89453 -2.05723 -0.27436 1.73722 -1.92167 1.68374 -2.58786 0.03643 1.42655 -2.65626 -0.42462 -0.48662 1.71376 -2.33779 0.14018 -1.78343 1.96980 -1.73743 2.62214 0.09219 2.22601 -2.13928 -0.34394 -2.33835 -0.42046 1.37488 -2.60577 -1.05605 -0.72376 0.82596 0.62453 -1.22736 2.06024 0.20834 -1.39612 3.03517 -3.06759 -1.05901 -1.22699 0.78159 0.87691 2.88548 1.98026 0.14921 -2.16427 2.28787 0.00064 -1.83041 2.27526 -0.05913 -0.26768 -2.60207 -2.26906 1.67974 -0.80532 0.91020 1.15254 2.86806 0.39649 -1.40065 2.10301 0.30587 -2.10316 2.38288 -1.76906 0.00796 0.04561 1.82264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.010118 0.002195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.355705e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1451.7184716784 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0496217727 PCM SMD-Coulomb. 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5.561676 5.120971 6.581763 5.885575 8.532805 7.902632 3.387185 3.960198 6.794821 7.217864 6.145073 8.297019 8.338085 9.015872 0.965282 0.000000 4.257749 7.470709 2.191331 4.293110 4.135641 5.077643 4.556632 5.267146 5.193308 7.514324 6.879518 3.003519 3.598627 5.813294 6.320980 5.053367 7.042225 7.153636 7.686549 0.988894 1.563608 0.000000 4.228900 4.171664 7.734658 4.184165 3.940085 5.834834 5.187105 3.563203 5.838703 4.361262 4.981858 7.758679 7.143492 6.299863 7.213900 6.425154 2.753819 3.186883 3.339153 7.969085 8.888004 7.909923 0.000000 4.098549 3.629413 7.349990 3.555379 3.470709 5.465029 4.874089 2.798284 5.317962 3.639017 4.222617 7.296218 6.722472 5.545532 6.454968 5.652392 1.774519 2.279268 2.379252 7.701847 8.647336 7.558747 0.983320 0.000000 5.062829 4.363743 8.568294 5.036240 4.819031 6.428124 5.870788 4.332639 6.409703 4.557530 5.312051 8.535594 7.875255 6.802739 7.673694 7.028135 3.193258 3.516371 3.615670 8.884919 9.807044 8.839648 0.965013 1.546701 0.000000 3.673323 1.851862 6.033612 4.954342 4.295273 2.788120 2.906685 4.701426 3.006542 2.819986 3.112578 5.663819 4.737418 4.128806 4.715539 4.765963 4.420063 3.716875 5.225231 7.147826 7.993966 7.420480 4.464087 4.292869 4.690348 0.000000 3.219865 2.172582 5.128051 4.628650 3.928902 1.831615 2.092351 4.549929 2.168164 3.013889 2.990352 4.728466 3.787477 3.570293 4.133382 4.151641 4.628467 3.937793 5.467048 6.341498 7.163508 6.645610 4.956092 4.711450 5.331794 0.983104 0.000000 4.515542 2.475356 6.651046 5.906649 5.242058 3.335480 3.626657 5.651556 3.602773 3.428306 3.737549 6.233225 5.279535 4.712021 5.156227 5.441487 5.277975 4.524302 6.032418 7.845977 8.649192 8.181924 5.216484 5.108838 5.323661 0.965180 1.557860 0.000000 3.834622 6.916481 4.775723 2.796545 2.980031 5.916141 5.065248 3.556245 5.903127 6.838716 6.547554 5.320431 5.457133 6.267627 7.088663 5.570791 5.204653 5.755269 5.720692 3.917042 4.628994 3.384488 5.709376 5.423325 6.659125 7.190784 6.787472 8.122918 0.000000 3.329010 6.015522 4.629427 1.842745 2.154324 5.292217 4.466122 2.579155 5.189447 5.893221 5.622399 5.017584 5.049501 5.452829 6.309087 4.803215 4.253595 4.787593 4.782868 4.153799 4.983805 3.644180 4.994721 4.604635 5.931433 6.425886 6.062775 7.374490 0.978941 0.000000 3.315783 6.858190 4.384361 3.066530 2.925893 5.561426 4.664562 3.874605 5.706388 6.916825 6.638414 5.030381 5.102961 6.356370 7.180180 5.727115 5.500293 5.966298 6.139415 3.392363 4.098794 3.084710 5.684313 5.517931 6.648802 6.878764 6.442553 7.776055 0.977157 1.538437 0.000000 4.834913 7.511897 3.383882 3.778686 4.040053 5.739838 5.213340 4.693287 5.576723 7.336511 6.697468 3.864605 4.470343 5.670016 6.202185 4.763252 6.492511 6.734602 6.954949 2.736908 3.248640 1.761337 7.757639 7.264081 8.677737 7.872563 7.191742 8.719589 2.805548 3.001935 3.055472 0.000000 4.398467 7.262385 3.781695 3.254529 3.528954 5.742419 5.083144 4.165622 5.623685 7.108530 6.578816 4.309219 4.744659 5.802506 6.455436 4.945580 5.968260 6.322432 6.444227 2.981569 3.603015 2.122808 7.032937 6.592082 7.968184 7.612147 7.017935 8.501072 1.830819 2.127414 2.186923 0.982771 0.000000 4.583202 6.797064 3.114818 3.304445 3.637622 5.142748 4.712927 4.166568 4.853638 6.564077 5.872042 3.363487 3.939831 4.767374 5.273300 3.836279 5.915982 6.066785 6.357500 3.037267 3.676893 2.168570 7.439167 6.858682 8.321733 7.287488 6.600511 8.123814 3.143078 3.026702 3.440597 0.974478 1.542047 0.000000 2.744314 3.711481 6.317838 4.447483 3.652774 4.121114 3.497765 4.281120 4.554953 4.413866 4.808623 6.372648 5.585929 5.775758 6.614861 6.016045 4.226583 4.132312 5.132343 6.712064 7.556514 6.985937 2.780132 3.154689 3.255174 2.811682 3.141457 3.466639 5.873504 5.284662 5.433994 7.448648 6.888271 7.155892 0.000000 2.915616 2.930307 6.196076 4.543213 3.767955 3.564666 3.138475 4.321125 3.959946 3.742387 4.148370 6.106729 5.249684 5.182458 5.960106 5.557054 4.135756 3.814224 5.034932 6.855442 7.712361 7.137434 3.187446 3.353728 3.540074 1.846261 2.290447 2.501923 6.328307 5.657184 5.932173 7.604567 7.142878 7.201726 0.978007 0.000000 3.107238 3.649002 6.757715 4.189138 3.555588 4.631285 3.983878 3.853408 4.890885 4.197388 4.700393 6.798435 6.067132 5.839665 6.723343 6.047740 3.550944 3.602423 4.399551 7.096795 7.980541 7.245744 1.799732 2.250369 2.311967 3.218977 3.652699 3.941095 5.705617 5.054291 5.404549 7.484850 6.855178 7.176708 0.981923 1.556235 0.000000 2.763915 6.858640 3.782757 3.996854 3.399485 4.954903 4.066612 4.798458 5.406327 7.158729 6.879110 4.558109 4.489836 6.548573 7.318895 6.072135 6.297539 6.552596 7.104194 2.738381 3.361178 3.026036 6.070494 6.075004 7.000649 6.389175 5.867260 7.167900 2.836154 3.131961 1.876191 3.942917 3.407485 4.283200 4.933347 5.421804 5.234431 0.000000 3.456249 7.588490 4.479428 4.903800 4.278896 5.656318 4.782653 5.661235 6.199960 7.955178 7.723945 5.303836 5.222465 7.444018 8.205335 7.001823 7.077622 7.351139 7.895518 3.282708 3.697362 3.691787 6.549208 6.676764 7.453049 6.956730 6.471894 7.682154 3.536405 3.949300 2.562950 4.720612 4.193138 5.153953 5.288837 5.861553 5.646097 0.964821 0.000000 3.103057 7.075159 3.016418 4.208983 3.669141 4.807483 4.028636 5.099904 5.238499 7.343373 6.939985 3.884541 3.971600 6.353413 7.038024 5.815826 6.707842 6.881102 7.499671 1.776635 2.384075 2.192524 6.791757 6.698879 7.721943 6.633205 5.988841 7.382800 3.111235 3.426459 2.264647 3.423170 3.112654 3.791796 5.551015 5.908798 5.909427 0.984238 1.562274 0.000000 4.142603 5.168677 3.123367 2.763122 3.088255 3.854463 3.682560 3.353209 3.276987 4.853095 4.051824 2.799195 3.073678 2.797640 3.300809 1.842491 4.813006 4.689824 5.254261 4.031508 4.819036 3.517162 6.735697 6.023896 7.503835 5.891462 5.216393 6.677856 4.210479 3.630269 4.451692 2.950856 3.230461 2.002951 6.413680 6.212444 6.429876 5.044406 5.994261 4.673856 0.000000 3.835169 5.240580 2.195137 3.167182 3.196741 3.301808 3.185760 3.851842 2.887536 5.092464 4.271575 1.816531 2.169695 2.891284 3.328060 2.077057 5.328008 5.124931 5.888649 3.367364 4.134587 3.036292 6.983084 6.360295 7.768000 5.670767 4.884827 6.402865 4.406250 3.927366 4.439656 2.986658 3.360798 2.159750 6.257469 6.033497 6.423034 4.667440 5.579056 4.178950 0.983521 0.000000 0.979542 5.113255 3.613338 3.086685 2.195611 3.469964 2.507073 3.700453 3.952720 5.503265 5.306433 4.063997 3.646663 5.238469 6.063561 4.968084 4.959378 5.055286 5.857714 3.485723 4.324905 3.775561 4.747621 4.710551 5.630445 4.589064 4.117390 5.390721 3.384062 3.120708 2.677595 4.512951 4.020615 4.458823 3.318387 3.676668 3.687927 1.810151 2.477496 2.260530 4.451710 4.092153 0.000000 3.461126 4.687601 3.388894 1.778391 2.179485 3.695542 3.320089 2.412351 3.185800 4.396842 3.732576 3.219428 3.286844 2.907000 3.633654 2.082402 3.987570 3.976621 4.488819 4.069402 4.951942 3.580005 5.804913 5.109482 6.598014 5.420614 4.842303 6.280131 3.528961 2.818464 3.791952 2.991575 2.957499 2.173783 5.641301 5.522224 5.581052 4.513794 5.478292 4.321912 0.984787 1.569204 3.801323 0.000000 0.984659 3.921454 4.651513 3.225778 2.277759 3.149748 2.262503 3.427234 3.620131 4.458366 4.499739 4.822276 4.150585 4.938394 5.805197 4.941155 4.126957 4.100071 5.084474 4.947833 5.812363 5.206795 3.559465 3.603936 4.335539 3.264211 3.051885 4.086447 4.422281 3.892562 3.908204 5.747534 5.236608 5.502709 1.779892 2.103446 2.216086 3.339366 3.865175 3.853313 4.974465 4.730799 1.595528 4.234599 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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0.3548357 0.2215102 0.1974997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.19D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22882312154 -1147.22882312 1 1.143306845769e+03 -5.614765525130e+03 1.872546700109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13768 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D+01 1.09D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.92D+00 1.23D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.98D-02 1.17D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.13D-05 5.43D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.02D-07 1.75D-05. 70 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.15D-10 5.92D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.78D-14 2.53D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.37D-15 3.30D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.77D-15 4.02D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.51D-16 1.44D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.47D-15 4.09D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 4.08D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 764 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.862 -0.103 169.001 -0.410 -0.346 165.488 159.046 0.144 156.423 -0.841 -1.045 153.662 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18110.700S Thu Jul 18 22:33:47 2024 -19.13257 -19.13170 -19.13104 -19.13017 -19.12869 -19.12248 -19.11906 -19.11807 -19.11764 -19.11642 -19.11637 -19.11499 -19.11493 -19.11353 -19.11135 -1.03088 -1.02702 -1.02239 -1.02125 -1.01740 -1.01371 -1.01162 -1.00920 -1.00498 -1.00287 -0.99954 -0.99763 -0.99478 -0.98932 -0.98641 -0.54970 -0.54497 -0.54130 -0.53971 -0.53768 -0.53409 -0.53320 -0.53071 -0.52802 -0.52657 -0.52511 -0.52381 -0.52243 -0.52070 -0.51795 -0.44483 -0.43197 -0.42848 -0.42264 -0.41807 -0.40861 -0.40647 -0.40318 -0.39749 -0.39560 -0.38862 -0.38485 -0.37952 -0.37784 -0.36449 -0.33333 -0.33203 -0.32865 -0.32786 -0.32755 -0.32365 -0.32207 -0.32153 -0.32039 -0.31911 -0.31859 -0.31568 -0.31502 -0.31373 -0.31286 -0.00084 0.02307 0.03505 0.04237 0.05806 0.06338 0.06592 0.07337 0.08885 0.09372 0.10198 0.10374 0.10495 0.11119 0.11821 0.12284 0.12444 0.13547 0.13758 0.13911 0.14181 0.14843 0.15118 0.15446 0.15989 0.16469 0.17179 0.17458 0.17771 0.18428 0.18962 0.19231 0.19493 0.19800 0.20483 0.20646 0.20766 0.21680 0.22070 0.22297 0.22671 0.22848 0.23200 0.23736 0.24184 0.24549 0.24710 0.25127 0.25450 0.25611 0.25966 0.26146 0.26602 0.26871 0.27067 0.27446 0.27692 0.27901 0.28285 0.28682 0.28832 0.29376 0.29736 0.29950 0.30346 0.30569 0.30998 0.31892 0.32916 0.33332 0.34109 0.35744 0.36396 0.37818 0.38234 0.39969 0.41223 0.42929 0.43744 0.45036 0.45411 0.46522 0.47284 0.47531 0.48436 0.48958 0.50974 0.51064 0.51888 0.52063 0.52467 0.53335 0.54411 0.55047 0.55528 0.56279 0.56999 0.57239 0.57726 0.58799 0.59059 0.59687 0.60837 0.61086 0.62621 0.62754 0.63545 0.63761 0.64744 0.66017 0.66740 0.67127 0.67880 0.68221 0.69397 0.70306 0.71429 0.72027 0.73754 0.75542 0.93803 0.95274 0.95912 0.96820 0.96877 0.97441 0.98541 0.98975 0.99260 1.00010 1.00693 1.01001 1.01619 1.02646 1.03353 1.03541 1.04331 1.04555 1.05318 1.05740 1.06089 1.06418 1.06943 1.07621 1.08451 1.08956 1.09221 1.09734 1.10208 1.10353 1.10864 1.11380 1.11598 1.12054 1.12760 1.13463 1.14868 1.15798 1.16056 1.17201 1.17876 1.18166 1.19780 1.20039 1.22250 1.23543 1.25227 1.25718 1.26796 1.27675 1.28753 1.29354 1.30249 1.30868 1.31284 1.31987 1.32757 1.33007 1.33971 1.35009 1.35131 1.36155 1.36552 1.37033 1.38139 1.38444 1.39362 1.40218 1.40761 1.41630 1.42502 1.43216 1.44425 1.45051 1.45422 1.46350 1.47045 1.48267 1.48977 1.48987 1.50651 1.50879 1.52051 1.52774 1.55365 1.56147 1.56474 1.57072 1.58132 1.58903 1.59258 1.60067 1.60993 1.61487 1.62522 1.62799 1.63109 1.65548 1.67067 1.68283 1.69341 1.70476 1.71184 1.71544 1.72552 1.73428 1.74187 1.75038 1.76501 1.77008 1.77583 1.77994 1.79654 1.80663 1.81265 1.82590 1.83078 1.84391 1.87213 1.92733 2.03041 2.03446 2.03933 2.04893 2.05075 2.05374 2.21089 2.21894 2.23609 2.24996 2.25661 2.26373 2.29153 2.29277 2.30613 2.31944 2.32106 2.33568 2.35219 2.35766 2.36870 2.37713 2.38605 2.38699 2.42016 2.43101 2.44739 2.46434 2.46960 2.48625 2.55049 2.56550 2.57476 2.58122 2.58999 2.61194 2.66754 2.68341 2.69813 2.70331 2.70761 2.71677 2.73118 2.74096 2.74904 2.75446 2.76085 2.76481 2.76669 2.77440 2.79450 2.81162 2.81525 2.83418 2.85625 2.86202 2.87179 2.87902 2.90144 2.93449 3.06745 3.07632 3.07944 3.08948 3.09062 3.09539 3.09694 3.09954 3.10661 3.10900 3.11736 3.12551 3.12668 3.13333 3.13656 3.14270 3.14450 3.14971 3.15348 3.15707 3.16786 3.17129 3.17508 3.17986 3.18399 3.18868 3.19425 3.20485 3.21319 3.21665 3.29352 3.29437 3.30937 3.30971 3.31438 3.32267 3.33255 3.33630 3.35130 3.35760 3.35872 3.37355 3.38479 3.39179 3.41670 3.68272 3.69123 3.70307 3.71141 3.71575 3.72176 3.72787 3.74542 3.75270 3.75418 3.76127 3.77379 3.77772 3.82499 3.84868 3.90671 3.91710 3.92498 3.92949 3.93573 3.93834 3.94552 3.94914 3.95085 3.96402 3.97317 3.98491 3.99044 4.00971 4.00988 5.00688 5.02243 5.02737 5.03878 5.04470 5.04513 5.05122 5.05426 5.06314 5.07179 5.08499 5.10251 5.14173 5.16211 5.19622 5.33822 5.37744 5.38799 5.39818 5.43018 5.43940 5.45155 5.46066 5.47000 5.47660 5.48547 5.49765 5.51523 5.53337 5.56181 5.65295 5.66256 5.66716 5.67115 5.67773 5.68245 5.71134 5.71911 5.72449 5.74054 5.75139 5.75607 5.76018 5.79785 5.80348 49.88392 49.89237 49.90548 49.91283 49.91908 49.92501 49.92555 49.93479 49.93890 49.94313 49.95182 49.95942 49.96719 49.97655 49.99531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.882573 0.375298 0.376057 -0.853087 0.426771 -0.790351 0.411411 0.439566 0.419360 -0.740036 0.381659 -0.754817 0.355156 -0.757218 0.348425 0.381019 -0.776817 0.427476 0.337634 -0.758504 0.347245 0.432961 -0.758247 0.424605 0.322820 -0.736260 0.383953 0.348314 -0.729133 0.354539 0.377235 -0.769242 0.379545 0.351821 -0.776474 0.370606 0.417287 -0.746752 0.360694 0.390526 -0.832960 0.424453 0.424000 0.434771 0.437265 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.021309 0.013250 0.040420 0.016921 -0.023605 -0.027774 -0.011708 0.021702 -0.010821 -0.003993 0.002641 -0.037876 0.011419 0.004469 0.026264 -0.00000 1.53158279e+00 9.76957947e-01 1.49227744e+00 1.71862458e+02 -1.03322215e-01 1.69000502e+02 -4.09735200e-01 -3.45896095e-01 1.65488361e+02 -6.7872 -0.0011 -0.0007 -0.0002 3.0090 9.9056 31.9259 34.6429 45.5001 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8131 34.4764 45.4335 46.7527 48.0677 55.8334 58.1287 66.2532 67.2816 69.4050 75.6991 77.7361 78.6668 88.5840 92.3964 129.4863 144.3199 152.5527 160.0685 166.7117 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF261/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF261 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1451.7184716784 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0496217727 PCM SMD-Coulomb. 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3.603015 2.122808 7.032937 6.592082 7.968184 7.612147 7.017935 8.501072 1.830819 2.127414 2.186923 0.982771 0.000000 4.583202 6.797064 3.114818 3.304445 3.637622 5.142748 4.712927 4.166568 4.853638 6.564077 5.872042 3.363487 3.939831 4.767374 5.273300 3.836279 5.915982 6.066785 6.357500 3.037267 3.676893 2.168570 7.439167 6.858682 8.321733 7.287488 6.600511 8.123814 3.143078 3.026702 3.440597 0.974478 1.542047 0.000000 2.744314 3.711481 6.317838 4.447483 3.652774 4.121114 3.497765 4.281120 4.554953 4.413866 4.808623 6.372648 5.585929 5.775758 6.614861 6.016045 4.226583 4.132312 5.132343 6.712064 7.556514 6.985937 2.780132 3.154689 3.255174 2.811682 3.141457 3.466639 5.873504 5.284662 5.433994 7.448648 6.888271 7.155892 0.000000 2.915616 2.930307 6.196076 4.543213 3.767955 3.564666 3.138475 4.321125 3.959946 3.742387 4.148370 6.106729 5.249684 5.182458 5.960106 5.557054 4.135756 3.814224 5.034932 6.855442 7.712361 7.137434 3.187446 3.353728 3.540074 1.846261 2.290447 2.501923 6.328307 5.657184 5.932173 7.604567 7.142878 7.201726 0.978007 0.000000 3.107238 3.649002 6.757715 4.189138 3.555588 4.631285 3.983878 3.853408 4.890885 4.197388 4.700393 6.798435 6.067132 5.839665 6.723343 6.047740 3.550944 3.602423 4.399551 7.096795 7.980541 7.245744 1.799732 2.250369 2.311967 3.218977 3.652699 3.941095 5.705617 5.054291 5.404549 7.484850 6.855178 7.176708 0.981923 1.556235 0.000000 2.763915 6.858640 3.782757 3.996854 3.399485 4.954903 4.066612 4.798458 5.406327 7.158729 6.879110 4.558109 4.489836 6.548573 7.318895 6.072135 6.297539 6.552596 7.104194 2.738381 3.361178 3.026036 6.070494 6.075004 7.000649 6.389175 5.867260 7.167900 2.836154 3.131961 1.876191 3.942917 3.407485 4.283200 4.933347 5.421804 5.234431 0.000000 3.456249 7.588490 4.479428 4.903800 4.278896 5.656318 4.782653 5.661235 6.199960 7.955178 7.723945 5.303836 5.222465 7.444018 8.205335 7.001823 7.077622 7.351139 7.895518 3.282708 3.697362 3.691787 6.549208 6.676764 7.453049 6.956730 6.471894 7.682154 3.536405 3.949300 2.562950 4.720612 4.193138 5.153953 5.288837 5.861553 5.646097 0.964821 0.000000 3.103057 7.075159 3.016418 4.208983 3.669141 4.807483 4.028636 5.099904 5.238499 7.343373 6.939985 3.884541 3.971600 6.353413 7.038024 5.815826 6.707842 6.881102 7.499671 1.776635 2.384075 2.192524 6.791757 6.698879 7.721943 6.633205 5.988841 7.382800 3.111235 3.426459 2.264647 3.423170 3.112654 3.791796 5.551015 5.908798 5.909427 0.984238 1.562274 0.000000 4.142603 5.168677 3.123367 2.763122 3.088255 3.854463 3.682560 3.353209 3.276987 4.853095 4.051824 2.799195 3.073678 2.797640 3.300809 1.842491 4.813006 4.689824 5.254261 4.031508 4.819036 3.517162 6.735697 6.023896 7.503835 5.891462 5.216393 6.677856 4.210479 3.630269 4.451692 2.950856 3.230461 2.002951 6.413680 6.212444 6.429876 5.044406 5.994261 4.673856 0.000000 3.835169 5.240580 2.195137 3.167182 3.196741 3.301808 3.185760 3.851842 2.887536 5.092464 4.271575 1.816531 2.169695 2.891284 3.328060 2.077057 5.328008 5.124931 5.888649 3.367364 4.134587 3.036292 6.983084 6.360295 7.768000 5.670767 4.884827 6.402865 4.406250 3.927366 4.439656 2.986658 3.360798 2.159750 6.257469 6.033497 6.423034 4.667440 5.579056 4.178950 0.983521 0.000000 0.979542 5.113255 3.613338 3.086685 2.195611 3.469964 2.507073 3.700453 3.952720 5.503265 5.306433 4.063997 3.646663 5.238469 6.063561 4.968084 4.959378 5.055286 5.857714 3.485723 4.324905 3.775561 4.747621 4.710551 5.630445 4.589064 4.117390 5.390721 3.384062 3.120708 2.677595 4.512951 4.020615 4.458823 3.318387 3.676668 3.687927 1.810151 2.477496 2.260530 4.451710 4.092153 0.000000 3.461126 4.687601 3.388894 1.778391 2.179485 3.695542 3.320089 2.412351 3.185800 4.396842 3.732576 3.219428 3.286844 2.907000 3.633654 2.082402 3.987570 3.976621 4.488819 4.069402 4.951942 3.580005 5.804913 5.109482 6.598014 5.420614 4.842303 6.280131 3.528961 2.818464 3.791952 2.991575 2.957499 2.173783 5.641301 5.522224 5.581052 4.513794 5.478292 4.321912 0.984787 1.569204 3.801323 0.000000 0.984659 3.921454 4.651513 3.225778 2.277759 3.149748 2.262503 3.427234 3.620131 4.458366 4.499739 4.822276 4.150585 4.938394 5.805197 4.941155 4.126957 4.100071 5.084474 4.947833 5.812363 5.206795 3.559465 3.603936 4.335539 3.264211 3.051885 4.086447 4.422281 3.892562 3.908204 5.747534 5.236608 5.502709 1.779892 2.103446 2.216086 3.339366 3.865175 3.853313 4.974465 4.730799 1.595528 4.234599 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0489,-.8431,1.2408;3.3199,1.3717,.0146;-2.8204,1.5166,1.2606;-.1377,-.6592,-1.4684;-.0084,-.7227,-.4924;.507,1.8308,1.6379;.2828,.8875,1.4727;.7668,-.6889,-1.844;.6354,2.2331,.7541;3.2267,1.5816,-.9366;2.4042,2.1088,-.987;-2.2913,2.3083,1.0365;-1.4122,2.1667,1.4324;.8104,2.9863,-.9324;.7444,3.9489,-.9587;-.0266,2.6442,-1.3154;2.5473,-.7088,-2.1998;2.8409,.1371,-1.7734;2.8605,-.6738,-3.1121;-3.8883,.012,1.2446;-4.7714,.0786,1.6285;-4.0144,-.0276,.2646;3.363,-2.7608,-.5544;3.1234,-2.0473,-1.1872;4.3243,-2.8294,-.6053;3.1655,1.0115,1.8245;2.2644,1.3945,1.9134;3.7225,1.4854,2.4543;-2.2827,-2.4492,-1.3453;-1.4682,-1.9333,-1.5146;-2.3133,-2.5211,-.3713;-3.8816,-.1483,-1.4876;-3.375,-.9899,-1.5163;-3.2119,.5358,-1.6697;2.5596,-1.7331,1.9007;2.8839,-.8106,1.9209;2.8841,-2.1002,1.0498;-2.3309,-2.2279,1.4818;-2.5999,-2.8678,2.1519;-2.9734,-1.4839,1.5306;-1.5795,1.6943,-1.6001;-1.85,1.884,-.6738;-.7149,-1.4125,1.4687;-1.0645,.8557,-1.5616;.8753,-1.2954,1.5274; 0.3548357 0.2215102 0.1974997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.19D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22882312156 -1147.22882312 1 1.143306851484e+03 -5.614765526939e+03 1.872546696203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT238.900S Thu Jul 18 22:34:04 2024 -19.13257 -19.13170 -19.13104 -19.13017 -19.12869 -19.12248 -19.11906 -19.11807 -19.11764 -19.11642 -19.11637 -19.11499 -19.11493 -19.11353 -19.11135 -1.03088 -1.02702 -1.02239 -1.02125 -1.01740 -1.01371 -1.01162 -1.00920 -1.00498 -1.00287 -0.99954 -0.99763 -0.99478 -0.98932 -0.98641 -0.54970 -0.54497 -0.54130 -0.53971 -0.53768 -0.53409 -0.53320 -0.53071 -0.52802 -0.52657 -0.52511 -0.52381 -0.52243 -0.52070 -0.51795 -0.44483 -0.43197 -0.42848 -0.42264 -0.41807 -0.40861 -0.40647 -0.40318 -0.39749 -0.39560 -0.38862 -0.38485 -0.37952 -0.37784 -0.36449 -0.33333 -0.33203 -0.32865 -0.32786 -0.32755 -0.32365 -0.32207 -0.32153 -0.32039 -0.31911 -0.31859 -0.31568 -0.31502 -0.31373 -0.31286 -0.00084 0.02307 0.03505 0.04237 0.05806 0.06338 0.06592 0.07337 0.08885 0.09372 0.10198 0.10374 0.10495 0.11119 0.11821 0.12284 0.12444 0.13547 0.13758 0.13911 0.14181 0.14843 0.15118 0.15446 0.15989 0.16469 0.17179 0.17458 0.17771 0.18428 0.18962 0.19231 0.19493 0.19800 0.20483 0.20646 0.20766 0.21680 0.22070 0.22297 0.22671 0.22848 0.23200 0.23736 0.24184 0.24549 0.24710 0.25127 0.25450 0.25611 0.25966 0.26146 0.26602 0.26871 0.27067 0.27446 0.27692 0.27901 0.28285 0.28682 0.28832 0.29376 0.29736 0.29950 0.30346 0.30569 0.30998 0.31892 0.32916 0.33332 0.34109 0.35744 0.36396 0.37818 0.38234 0.39969 0.41223 0.42929 0.43744 0.45036 0.45411 0.46522 0.47284 0.47531 0.48436 0.48958 0.50974 0.51064 0.51888 0.52063 0.52467 0.53335 0.54411 0.55047 0.55528 0.56279 0.56999 0.57239 0.57726 0.58799 0.59059 0.59687 0.60837 0.61086 0.62621 0.62754 0.63545 0.63761 0.64744 0.66017 0.66740 0.67127 0.67880 0.68221 0.69397 0.70306 0.71429 0.72027 0.73754 0.75542 0.93803 0.95274 0.95912 0.96820 0.96877 0.97441 0.98541 0.98975 0.99260 1.00010 1.00693 1.01001 1.01619 1.02646 1.03353 1.03541 1.04331 1.04555 1.05318 1.05740 1.06089 1.06418 1.06943 1.07621 1.08451 1.08956 1.09221 1.09734 1.10208 1.10353 1.10864 1.11380 1.11598 1.12054 1.12760 1.13463 1.14868 1.15798 1.16056 1.17201 1.17876 1.18166 1.19780 1.20039 1.22250 1.23543 1.25227 1.25718 1.26796 1.27675 1.28753 1.29354 1.30249 1.30868 1.31284 1.31987 1.32757 1.33007 1.33971 1.35009 1.35131 1.36155 1.36552 1.37033 1.38139 1.38444 1.39362 1.40218 1.40761 1.41630 1.42502 1.43216 1.44425 1.45051 1.45422 1.46350 1.47045 1.48267 1.48977 1.48987 1.50651 1.50879 1.52051 1.52774 1.55365 1.56147 1.56474 1.57072 1.58132 1.58903 1.59258 1.60067 1.60993 1.61487 1.62522 1.62799 1.63109 1.65548 1.67067 1.68283 1.69341 1.70476 1.71184 1.71544 1.72552 1.73428 1.74187 1.75038 1.76501 1.77008 1.77583 1.77994 1.79654 1.80663 1.81265 1.82590 1.83078 1.84391 1.87213 1.92733 2.03041 2.03446 2.03933 2.04893 2.05075 2.05374 2.21089 2.21894 2.23609 2.24996 2.25661 2.26373 2.29153 2.29277 2.30613 2.31944 2.32106 2.33568 2.35219 2.35766 2.36870 2.37713 2.38605 2.38699 2.42016 2.43101 2.44739 2.46434 2.46960 2.48625 2.55049 2.56550 2.57476 2.58122 2.58999 2.61194 2.66754 2.68341 2.69813 2.70331 2.70761 2.71677 2.73118 2.74096 2.74904 2.75446 2.76085 2.76481 2.76669 2.77440 2.79450 2.81162 2.81525 2.83418 2.85625 2.86202 2.87179 2.87902 2.90144 2.93449 3.06745 3.07632 3.07944 3.08948 3.09062 3.09539 3.09694 3.09954 3.10661 3.10900 3.11736 3.12551 3.12668 3.13333 3.13656 3.14270 3.14450 3.14971 3.15348 3.15707 3.16786 3.17129 3.17508 3.17986 3.18399 3.18868 3.19425 3.20485 3.21319 3.21665 3.29352 3.29437 3.30937 3.30971 3.31438 3.32267 3.33255 3.33630 3.35130 3.35760 3.35872 3.37355 3.38479 3.39179 3.41670 3.68272 3.69123 3.70307 3.71141 3.71575 3.72176 3.72787 3.74542 3.75270 3.75418 3.76127 3.77379 3.77772 3.82499 3.84868 3.90671 3.91710 3.92498 3.92949 3.93573 3.93834 3.94552 3.94914 3.95085 3.96402 3.97317 3.98491 3.99044 4.00971 4.00988 5.00688 5.02243 5.02737 5.03878 5.04470 5.04513 5.05122 5.05426 5.06314 5.07179 5.08499 5.10251 5.14173 5.16211 5.19622 5.33822 5.37744 5.38799 5.39818 5.43018 5.43940 5.45155 5.46066 5.47000 5.47660 5.48547 5.49765 5.51523 5.53337 5.56181 5.65295 5.66256 5.66716 5.67115 5.67773 5.68245 5.71134 5.71911 5.72449 5.74054 5.75139 5.75607 5.76018 5.79785 5.80348 49.88392 49.89237 49.90548 49.91283 49.91907 49.92501 49.92555 49.93479 49.93890 49.94313 49.95182 49.95942 49.96719 49.97655 49.99531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.882573 0.375298 0.376057 -0.853087 0.426771 -0.790351 0.411411 0.439566 0.419360 -0.740036 0.381659 -0.754817 0.355156 -0.757218 0.348425 0.381019 -0.776818 0.427476 0.337634 -0.758505 0.347245 0.432961 -0.758247 0.424605 0.322820 -0.736260 0.383953 0.348314 -0.729133 0.354539 0.377236 -0.769242 0.379545 0.351821 -0.776474 0.370606 0.417287 -0.746751 0.360694 0.390526 -0.832960 0.424453 0.424000 0.434771 0.437265 -0.00000 3.8929 2.4832 3.7930 5.9756 -89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105 12.2030 -11.0779 -1.1251 12.3207 -29.1220 -5.6105 54.1027 74.7420 -3.8301 24.4694 -41.9560 104.0036 40.1665 -3.1238 18.8134 81.9150 -3369.0668 -1966.2380 -1295.8329 -119.7977 -441.5765 185.9137 -201.2993 -227.9762 29.0741 -1059.5652 -779.1242 -612.5705 72.7945 -87.8986 101.4137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF261water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2288231 RMSD=1.176e-09 Dipole=0.2773058,0.9132942,-2.1485066 Quadrupole=23.7229713,-10.2250721,-13.4978992,-3.9365054,13.7881444,-3.8918054 PG=C01 [X(H30O15)] 0 1.1020611416 -0.7645587769 -0.6701241152 0 -1.9743304729 0.9858349397 -2.8102506319 0 2.4027816699 1.8869278901 1.5836044776 0 -1.0606774336 -0.7629385869 0.9825572951 0 -0.3158008515 -0.7675708901 0.3355708378 0 0.8541624302 1.866037437 -1.4020904093 0 0.9550540743 0.9429089351 -1.0779766099 0 -1.8633805001 -0.9182396136 0.4425898112 0 0.0033579205 2.1853599033 -1.0367807633 0 -2.7361564599 1.1334494756 -2.2142040516 0 -2.3915364205 1.7414256489 -1.5296327598 0 1.8310180391 2.5978516295 1.230439885 0 1.6944250197 2.3916375611 0.2878706603 0 -1.5801884967 2.7880910032 -0.2808250607 0 -1.6830801097 3.7475128141 -0.2586533397 0 -1.3970880377 2.5111481164 0.6433680338 0 -3.1307569983 -1.1572173262 -0.835668901 0 -3.0415948835 -0.3188334766 -1.3578306147 0 -4.0616613373 -1.2240731665 -0.5898192409 0 3.157649619 0.5098682329 2.5521866764 0 3.951081818 0.7000366873 3.0680069694 0 2.4203196802 0.4115986122 3.2037987058 0 -1.9656863865 -3.1577345288 -2.3269968963 0 -2.4451348697 -2.4714535459 -1.8111810528 0 -2.5260198841 -3.3336684378 -3.0927141772 0 -0.347777947 0.7797213962 -3.6712021985 0 0.1727567337 1.2635552657 -2.9919066916 0 -0.1892947513 1.2359349682 -4.5068601317 0 0.4341514185 -2.2960635594 2.7813562985 0 -0.2149356262 -1.8853439466 2.1744620638 0 1.2658801283 -2.2917111069 2.2684786588 0 0.911984041 0.147587473 4.0741610608 0 0.7132401749 -0.7437643378 3.711074432 0 0.3111209635 0.7396939702 3.5863274476 0 0.3813943752 -1.8698266577 -3.0764241944 0 0.1081640643 -0.9889714886 -3.4019040619 0 -0.4560007352 -2.3319885942 -2.8542801951 0 2.7736743372 -1.8617106348 1.2380675374 0 3.5536141531 -2.4172373725 1.1199025456 0 3.075397212 -1.0509332264 1.7074583897 0 -0.6665216873 1.7165285274 2.1365612278 0 0.2253205177 2.0025985378 1.8364043185 0 1.7783936981 -1.2294108298 -0.1353443218 0 -0.8145598065 0.8323339661 1.7290199241 0 0.941648356 -1.2811860845 -1.492873381 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1021,-.7646,-.6701;-1.9743,.9858,-2.8103;2.4028,1.8869,1.5836;-1.0607,-.7629,.9826;-.3158,-.7676,.3356;.8542,1.866,-1.4021;.9551,.9429,-1.078;-1.8634,-.9182,.4426;.0034,2.1854,-1.0368;-2.7362,1.1334,-2.2142;-2.3915,1.7414,-1.5296;1.831,2.5979,1.2304;1.6944,2.3916,.2879;-1.5802,2.7881,-.2808;-1.6831,3.7475,-.2587;-1.3971,2.5111,.6434;-3.1308,-1.1572,-.8357;-3.0416,-.3188,-1.3578;-4.0617,-1.2241,-.5898;3.1576,.5099,2.5522;3.9511,.7,3.068;2.4203,.4116,3.2038;-1.9657,-3.1577,-2.327;-2.4451,-2.4715,-1.8112;-2.526,-3.3337,-3.0927;-.3478,.7797,-3.6712;.1728,1.2636,-2.9919;-.1893,1.2359,-4.5069;.4342,-2.2961,2.7814;-.2149,-1.8853,2.1745;1.2659,-2.2917,2.2685;.912,.1476,4.0742;.7132,-.7438,3.7111;.3111,.7397,3.5863;.3814,-1.8698,-3.0764;.1082,-.989,-3.4019;-.456,-2.332,-2.8543;2.7737,-1.8617,1.2381;3.5536,-2.4172,1.1199;3.0754,-1.0509,1.7075;-.6665,1.7165,2.1366;.2253,2.0026,1.8364;1.7784,-1.2294,-.1353;-.8146,.8323,1.729;.9416,-1.2812,-1.4929; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF261/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF261 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1451.7184716784 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0496217727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.136207 0.000000 3.715043 6.267140 0.000000 2.721910 4.275320 4.402113 0.000000 1.738322 3.965015 3.999330 0.986638 0.000000 2.741763 3.279946 3.363485 4.032948 3.365141 0.000000 1.761647 3.403514 3.173500 3.349461 2.557133 0.983562 0.000000 3.171056 3.770780 5.231732 0.979804 1.558575 4.305820 3.703994 0.000000 3.169165 2.914671 3.565489 3.728587 3.271851 0.979432 1.565601 3.912235 0.000000 4.551761 0.978489 6.434265 4.077107 3.996668 3.753212 3.866827 3.468389 3.161927 0.000000 4.384511 1.544332 5.718295 3.788684 3.752696 3.250593 3.470056 3.352973 2.485055 0.978282 0.000000 3.930563 5.779832 0.978290 4.440525 4.090928 2.901726 2.972362 5.160638 2.941221 5.905009 5.116780 0.000000 3.351153 5.003439 1.560586 4.245531 3.744847 1.959149 2.123917 4.861811 2.157999 5.241514 4.518979 0.974484 0.000000 4.468483 3.130730 4.489125 3.804713 3.823788 2.834340 3.235367 3.786874 1.855363 2.795005 1.820251 3.735832 3.347190 0.000000 5.318375 3.771252 4.852830 4.719339 4.754843 3.359315 3.936603 4.721599 2.426907 3.430230 2.478242 3.985976 3.680303 0.965178 0.000000 4.324496 3.819329 3.963925 3.308756 3.466110 3.109372 3.309830 3.466762 2.211399 3.443381 2.510644 3.282200 3.114180 0.982016 1.556930 0.000000 4.254214 3.135119 6.763117 2.783277 3.073696 5.033933 4.600336 1.815847 4.586496 2.702448 3.070857 6.556566 6.094185 4.275228 5.146367 4.318572 0.000000 4.223920 2.225025 6.569525 3.098173 3.240205 4.466827 4.200418 2.233605 3.955477 1.713416 2.167201 6.240878 5.699550 3.598420 4.425938 3.836404 0.991711 0.000000 5.184750 3.764433 7.496074 3.419198 3.885384 5.862925 5.486487 2.447824 5.324321 3.154917 3.530829 7.255627 6.853921 4.727647 5.521231 4.751061 0.965140 1.565195 0.000000 4.029007 7.437708 1.845067 4.677398 4.313942 4.773003 4.268142 5.630332 5.063350 7.605543 6.997960 2.804753 3.287736 5.971881 6.466516 5.328634 7.334903 7.376016 8.062084 0.000000 4.922965 8.351413 2.451407 5.622022 5.275070 5.561676 5.120971 6.581763 5.885575 8.532805 7.902632 3.387185 3.960198 6.794821 7.217864 6.145073 8.297019 8.338085 9.015872 0.965282 0.000000 4.257749 7.470709 2.191331 4.293110 4.135641 5.077643 4.556632 5.267146 5.193308 7.514324 6.879518 3.003519 3.598627 5.813294 6.320980 5.053367 7.042225 7.153636 7.686549 0.988894 1.563608 0.000000 4.228900 4.171664 7.734658 4.184165 3.940085 5.834834 5.187105 3.563203 5.838703 4.361262 4.981858 7.758679 7.143492 6.299863 7.213900 6.425154 2.753819 3.186883 3.339153 7.969085 8.888004 7.909923 0.000000 4.098549 3.629413 7.349990 3.555379 3.470709 5.465029 4.874089 2.798284 5.317962 3.639017 4.222617 7.296218 6.722472 5.545532 6.454968 5.652392 1.774519 2.279268 2.379252 7.701847 8.647336 7.558747 0.983320 0.000000 5.062829 4.363743 8.568294 5.036240 4.819031 6.428124 5.870788 4.332639 6.409703 4.557530 5.312051 8.535594 7.875255 6.802739 7.673694 7.028135 3.193258 3.516371 3.615670 8.884919 9.807044 8.839648 0.965013 1.546701 0.000000 3.673323 1.851862 6.033612 4.954342 4.295273 2.788120 2.906685 4.701426 3.006542 2.819986 3.112578 5.663819 4.737418 4.128806 4.715539 4.765963 4.420063 3.716875 5.225231 7.147826 7.993966 7.420480 4.464087 4.292869 4.690348 0.000000 3.219865 2.172582 5.128051 4.628650 3.928902 1.831615 2.092351 4.549929 2.168164 3.013889 2.990352 4.728466 3.787477 3.570293 4.133382 4.151641 4.628467 3.937793 5.467048 6.341498 7.163508 6.645610 4.956092 4.711450 5.331794 0.983104 0.000000 4.515542 2.475356 6.651046 5.906649 5.242058 3.335480 3.626657 5.651556 3.602773 3.428306 3.737549 6.233225 5.279535 4.712021 5.156227 5.441487 5.277975 4.524302 6.032418 7.845977 8.649192 8.181924 5.216484 5.108838 5.323661 0.965180 1.557860 0.000000 3.834622 6.916481 4.775723 2.796545 2.980031 5.916141 5.065248 3.556245 5.903127 6.838716 6.547554 5.320431 5.457133 6.267627 7.088663 5.570791 5.204653 5.755269 5.720692 3.917042 4.628994 3.384488 5.709376 5.423325 6.659125 7.190784 6.787472 8.122918 0.000000 3.329010 6.015522 4.629427 1.842745 2.154324 5.292217 4.466122 2.579155 5.189447 5.893221 5.622399 5.017584 5.049501 5.452829 6.309087 4.803215 4.253595 4.787593 4.782868 4.153799 4.983805 3.644180 4.994721 4.604635 5.931433 6.425886 6.062775 7.374490 0.978941 0.000000 3.315783 6.858190 4.384361 3.066530 2.925893 5.561426 4.664562 3.874605 5.706388 6.916825 6.638414 5.030381 5.102961 6.356370 7.180180 5.727115 5.500293 5.966298 6.139415 3.392363 4.098794 3.084710 5.684313 5.517931 6.648802 6.878764 6.442553 7.776055 0.977157 1.538437 0.000000 4.834913 7.511897 3.383882 3.778686 4.040053 5.739838 5.213340 4.693287 5.576723 7.336511 6.697468 3.864605 4.470343 5.670016 6.202185 4.763252 6.492511 6.734602 6.954949 2.736908 3.248640 1.761337 7.757639 7.264081 8.677737 7.872563 7.191742 8.719589 2.805548 3.001935 3.055472 0.000000 4.398467 7.262385 3.781695 3.254529 3.528954 5.742419 5.083144 4.165622 5.623685 7.108530 6.578816 4.309219 4.744659 5.802506 6.455436 4.945580 5.968260 6.322432 6.444227 2.981569 3.603015 2.122808 7.032937 6.592082 7.968184 7.612147 7.017935 8.501072 1.830819 2.127414 2.186923 0.982771 0.000000 4.583202 6.797064 3.114818 3.304445 3.637622 5.142748 4.712927 4.166568 4.853638 6.564077 5.872042 3.363487 3.939831 4.767374 5.273300 3.836279 5.915982 6.066785 6.357500 3.037267 3.676893 2.168570 7.439167 6.858682 8.321733 7.287488 6.600511 8.123814 3.143078 3.026702 3.440597 0.974478 1.542047 0.000000 2.744314 3.711481 6.317838 4.447483 3.652774 4.121114 3.497765 4.281120 4.554953 4.413866 4.808623 6.372648 5.585929 5.775758 6.614861 6.016045 4.226583 4.132312 5.132343 6.712064 7.556514 6.985937 2.780132 3.154689 3.255174 2.811682 3.141457 3.466639 5.873504 5.284662 5.433994 7.448648 6.888271 7.155892 0.000000 2.915616 2.930307 6.196076 4.543213 3.767955 3.564666 3.138475 4.321125 3.959946 3.742387 4.148370 6.106729 5.249684 5.182458 5.960106 5.557054 4.135756 3.814224 5.034932 6.855442 7.712361 7.137434 3.187446 3.353728 3.540074 1.846261 2.290447 2.501923 6.328307 5.657184 5.932173 7.604567 7.142878 7.201726 0.978007 0.000000 3.107238 3.649002 6.757715 4.189138 3.555588 4.631285 3.983878 3.853408 4.890885 4.197388 4.700393 6.798435 6.067132 5.839665 6.723343 6.047740 3.550944 3.602423 4.399551 7.096795 7.980541 7.245744 1.799732 2.250369 2.311967 3.218977 3.652699 3.941095 5.705617 5.054291 5.404549 7.484850 6.855178 7.176708 0.981923 1.556235 0.000000 2.763915 6.858640 3.782757 3.996854 3.399485 4.954903 4.066612 4.798458 5.406327 7.158729 6.879110 4.558109 4.489836 6.548573 7.318895 6.072135 6.297539 6.552596 7.104194 2.738381 3.361178 3.026036 6.070494 6.075004 7.000649 6.389175 5.867260 7.167900 2.836154 3.131961 1.876191 3.942917 3.407485 4.283200 4.933347 5.421804 5.234431 0.000000 3.456249 7.588490 4.479428 4.903800 4.278896 5.656318 4.782653 5.661235 6.199960 7.955178 7.723945 5.303836 5.222465 7.444018 8.205335 7.001823 7.077622 7.351139 7.895518 3.282708 3.697362 3.691787 6.549208 6.676764 7.453049 6.956730 6.471894 7.682154 3.536405 3.949300 2.562950 4.720612 4.193138 5.153953 5.288837 5.861553 5.646097 0.964821 0.000000 3.103057 7.075159 3.016418 4.208983 3.669141 4.807483 4.028636 5.099904 5.238499 7.343373 6.939985 3.884541 3.971600 6.353413 7.038024 5.815826 6.707842 6.881102 7.499671 1.776635 2.384075 2.192524 6.791757 6.698879 7.721943 6.633205 5.988841 7.382800 3.111235 3.426459 2.264647 3.423170 3.112654 3.791796 5.551015 5.908798 5.909427 0.984238 1.562274 0.000000 4.142603 5.168677 3.123367 2.763122 3.088255 3.854463 3.682560 3.353209 3.276987 4.853095 4.051824 2.799195 3.073678 2.797640 3.300809 1.842491 4.813006 4.689824 5.254261 4.031508 4.819036 3.517162 6.735697 6.023896 7.503835 5.891462 5.216393 6.677856 4.210479 3.630269 4.451692 2.950856 3.230461 2.002951 6.413680 6.212444 6.429876 5.044406 5.994261 4.673856 0.000000 3.835169 5.240580 2.195137 3.167182 3.196741 3.301808 3.185760 3.851842 2.887536 5.092464 4.271575 1.816531 2.169695 2.891284 3.328060 2.077057 5.328008 5.124931 5.888649 3.367364 4.134587 3.036292 6.983084 6.360295 7.768000 5.670767 4.884827 6.402865 4.406250 3.927366 4.439656 2.986658 3.360798 2.159750 6.257469 6.033497 6.423034 4.667440 5.579056 4.178950 0.983521 0.000000 0.979542 5.113255 3.613338 3.086685 2.195611 3.469964 2.507073 3.700453 3.952720 5.503265 5.306433 4.063997 3.646663 5.238469 6.063561 4.968084 4.959378 5.055286 5.857714 3.485723 4.324905 3.775561 4.747621 4.710551 5.630445 4.589064 4.117390 5.390721 3.384062 3.120708 2.677595 4.512951 4.020615 4.458823 3.318387 3.676668 3.687927 1.810151 2.477496 2.260530 4.451710 4.092153 0.000000 3.461126 4.687601 3.388894 1.778391 2.179485 3.695542 3.320089 2.412351 3.185800 4.396842 3.732576 3.219428 3.286844 2.907000 3.633654 2.082402 3.987570 3.976621 4.488819 4.069402 4.951942 3.580005 5.804913 5.109482 6.598014 5.420614 4.842303 6.280131 3.528961 2.818464 3.791952 2.991575 2.957499 2.173783 5.641301 5.522224 5.581052 4.513794 5.478292 4.321912 0.984787 1.569204 3.801323 0.000000 0.984659 3.921454 4.651513 3.225778 2.277759 3.149748 2.262503 3.427234 3.620131 4.458366 4.499739 4.822276 4.150585 4.938394 5.805197 4.941155 4.126957 4.100071 5.084474 4.947833 5.812363 5.206795 3.559465 3.603936 4.335539 3.264211 3.051885 4.086447 4.422281 3.892562 3.908204 5.747534 5.236608 5.502709 1.779892 2.103446 2.216086 3.339366 3.865175 3.853313 4.974465 4.730799 1.595528 4.234599 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0489,-.8431,1.2408;3.3199,1.3717,.0146;-2.8204,1.5166,1.2606;-.1377,-.6592,-1.4684;-.0084,-.7227,-.4924;.507,1.8308,1.6379;.2828,.8875,1.4727;.7668,-.6889,-1.844;.6354,2.2331,.7541;3.2267,1.5816,-.9366;2.4042,2.1088,-.987;-2.2913,2.3083,1.0365;-1.4122,2.1667,1.4324;.8104,2.9863,-.9324;.7444,3.9489,-.9587;-.0266,2.6442,-1.3154;2.5473,-.7088,-2.1998;2.8409,.1371,-1.7734;2.8605,-.6738,-3.1121;-3.8883,.012,1.2446;-4.7714,.0786,1.6285;-4.0144,-.0276,.2646;3.363,-2.7608,-.5544;3.1234,-2.0473,-1.1872;4.3243,-2.8294,-.6053;3.1655,1.0115,1.8245;2.2644,1.3945,1.9134;3.7225,1.4854,2.4543;-2.2827,-2.4492,-1.3453;-1.4682,-1.9333,-1.5146;-2.3133,-2.5211,-.3713;-3.8816,-.1483,-1.4876;-3.375,-.9899,-1.5163;-3.2119,.5358,-1.6697;2.5596,-1.7331,1.9007;2.8839,-.8106,1.9209;2.8841,-2.1002,1.0498;-2.3309,-2.2279,1.4818;-2.5999,-2.8678,2.1519;-2.9734,-1.4839,1.5306;-1.5795,1.6943,-1.6001;-1.85,1.884,-.6738;-.7149,-1.4125,1.4687;-1.0645,.8557,-1.5616;.8753,-1.2954,1.5274; 0.3548357 0.2215102 0.1974997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.19D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22882312156 -1147.22882312 1 1.143306851484e+03 -5.614765526939e+03 1.872546696203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16623.200S Thu Jul 18 22:52:41 2024 -19.13257 -19.13170 -19.13104 -19.13017 -19.12869 -19.12248 -19.11906 -19.11807 -19.11764 -19.11642 -19.11637 -19.11499 -19.11493 -19.11353 -19.11135 -1.03088 -1.02702 -1.02239 -1.02125 -1.01740 -1.01371 -1.01162 -1.00920 -1.00498 -1.00287 -0.99954 -0.99763 -0.99478 -0.98932 -0.98641 -0.54970 -0.54497 -0.54130 -0.53971 -0.53768 -0.53409 -0.53320 -0.53071 -0.52802 -0.52657 -0.52511 -0.52381 -0.52243 -0.52070 -0.51795 -0.44483 -0.43197 -0.42848 -0.42264 -0.41807 -0.40861 -0.40647 -0.40318 -0.39749 -0.39560 -0.38862 -0.38485 -0.37952 -0.37784 -0.36449 -0.33333 -0.33203 -0.32865 -0.32786 -0.32755 -0.32365 -0.32207 -0.32153 -0.32039 -0.31911 -0.31859 -0.31568 -0.31502 -0.31373 -0.31286 -0.00084 0.02307 0.03505 0.04237 0.05806 0.06338 0.06592 0.07337 0.08885 0.09372 0.10198 0.10374 0.10495 0.11119 0.11821 0.12284 0.12444 0.13547 0.13758 0.13911 0.14181 0.14843 0.15118 0.15446 0.15989 0.16469 0.17179 0.17458 0.17771 0.18428 0.18962 0.19231 0.19493 0.19800 0.20483 0.20646 0.20766 0.21680 0.22070 0.22297 0.22671 0.22848 0.23200 0.23736 0.24184 0.24549 0.24710 0.25127 0.25450 0.25611 0.25966 0.26146 0.26602 0.26871 0.27067 0.27446 0.27692 0.27901 0.28285 0.28682 0.28832 0.29376 0.29736 0.29950 0.30346 0.30569 0.30998 0.31892 0.32916 0.33332 0.34109 0.35744 0.36396 0.37818 0.38234 0.39969 0.41223 0.42929 0.43744 0.45036 0.45411 0.46522 0.47284 0.47531 0.48436 0.48958 0.50974 0.51064 0.51888 0.52063 0.52467 0.53335 0.54411 0.55047 0.55528 0.56279 0.56999 0.57239 0.57726 0.58799 0.59059 0.59687 0.60837 0.61086 0.62621 0.62754 0.63545 0.63761 0.64744 0.66017 0.66740 0.67127 0.67880 0.68221 0.69397 0.70306 0.71429 0.72027 0.73754 0.75542 0.93803 0.95274 0.95912 0.96820 0.96877 0.97441 0.98541 0.98975 0.99260 1.00010 1.00693 1.01001 1.01619 1.02646 1.03353 1.03541 1.04331 1.04555 1.05318 1.05740 1.06089 1.06418 1.06943 1.07621 1.08451 1.08956 1.09221 1.09734 1.10208 1.10353 1.10864 1.11380 1.11598 1.12054 1.12760 1.13463 1.14868 1.15798 1.16056 1.17201 1.17876 1.18166 1.19780 1.20039 1.22250 1.23543 1.25227 1.25718 1.26796 1.27675 1.28753 1.29354 1.30249 1.30868 1.31284 1.31987 1.32757 1.33007 1.33971 1.35009 1.35131 1.36155 1.36552 1.37033 1.38139 1.38444 1.39362 1.40218 1.40761 1.41630 1.42502 1.43216 1.44425 1.45051 1.45422 1.46350 1.47045 1.48267 1.48977 1.48987 1.50651 1.50879 1.52051 1.52774 1.55365 1.56147 1.56474 1.57072 1.58132 1.58903 1.59258 1.60067 1.60993 1.61487 1.62522 1.62799 1.63109 1.65548 1.67067 1.68283 1.69341 1.70476 1.71184 1.71544 1.72552 1.73428 1.74187 1.75038 1.76501 1.77008 1.77583 1.77994 1.79654 1.80663 1.81265 1.82590 1.83078 1.84391 1.87213 1.92733 2.03041 2.03446 2.03933 2.04893 2.05075 2.05374 2.21089 2.21894 2.23609 2.24996 2.25661 2.26373 2.29153 2.29277 2.30613 2.31944 2.32106 2.33568 2.35219 2.35766 2.36870 2.37713 2.38605 2.38699 2.42016 2.43101 2.44739 2.46434 2.46960 2.48625 2.55049 2.56550 2.57476 2.58122 2.58999 2.61194 2.66754 2.68341 2.69813 2.70331 2.70761 2.71677 2.73118 2.74096 2.74904 2.75446 2.76085 2.76481 2.76669 2.77440 2.79450 2.81162 2.81525 2.83418 2.85625 2.86202 2.87179 2.87902 2.90144 2.93449 3.06745 3.07632 3.07944 3.08948 3.09062 3.09539 3.09694 3.09954 3.10661 3.10900 3.11736 3.12551 3.12668 3.13333 3.13656 3.14270 3.14450 3.14971 3.15348 3.15707 3.16786 3.17129 3.17508 3.17986 3.18399 3.18868 3.19425 3.20485 3.21319 3.21665 3.29352 3.29437 3.30937 3.30971 3.31438 3.32267 3.33255 3.33630 3.35130 3.35760 3.35872 3.37355 3.38479 3.39179 3.41670 3.68272 3.69123 3.70307 3.71141 3.71575 3.72176 3.72787 3.74542 3.75270 3.75418 3.76127 3.77379 3.77772 3.82499 3.84868 3.90671 3.91710 3.92498 3.92949 3.93573 3.93834 3.94552 3.94914 3.95085 3.96402 3.97317 3.98491 3.99044 4.00971 4.00988 5.00688 5.02243 5.02737 5.03878 5.04470 5.04513 5.05122 5.05426 5.06314 5.07179 5.08499 5.10251 5.14173 5.16211 5.19622 5.33822 5.37744 5.38799 5.39818 5.43018 5.43940 5.45155 5.46066 5.47000 5.47660 5.48547 5.49765 5.51523 5.53337 5.56181 5.65295 5.66256 5.66716 5.67115 5.67773 5.68245 5.71134 5.71911 5.72449 5.74054 5.75139 5.75607 5.76018 5.79785 5.80348 49.88392 49.89237 49.90548 49.91283 49.91907 49.92501 49.92555 49.93479 49.93890 49.94313 49.95182 49.95942 49.96719 49.97655 49.99531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.882573 0.375298 0.376057 -0.853087 0.426771 -0.790351 0.411411 0.439566 0.419360 -0.740036 0.381659 -0.754817 0.355156 -0.757218 0.348425 0.381019 -0.776818 0.427476 0.337634 -0.758505 0.347245 0.432961 -0.758247 0.424605 0.322820 -0.736260 0.383953 0.348314 -0.729133 0.354539 0.377236 -0.769242 0.379545 0.351821 -0.776474 0.370606 0.417287 -0.746751 0.360694 0.390526 -0.832960 0.424453 0.424000 0.434771 0.437265 -0.00000 3.8929 2.4832 3.7930 5.9756 -89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105 12.2030 -11.0779 -1.1251 12.3207 -29.1220 -5.6105 54.1027 74.7420 -3.8301 24.4694 -41.9560 104.0036 40.1665 -3.1238 18.8134 81.9150 -3369.0668 -1966.2380 -1295.8329 -119.7977 -441.5765 185.9137 -201.2993 -227.9762 29.0741 -1059.5652 -779.1242 -612.5705 72.7945 -87.8986 101.4137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF261 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2288231 RMSD=1.176e-09 Dipole=0.2773058,0.9132942,-2.1485066 Quadrupole=23.7229713,-10.2250721,-13.4978992,-3.9365054,13.7881444,-3.8918054 PG=C01 [X(H30O15)] 0 1.1020611416 -0.7645587769 -0.6701241152 0 -1.9743304729 0.9858349397 -2.8102506319 0 2.4027816699 1.8869278901 1.5836044776 0 -1.0606774336 -0.7629385869 0.9825572951 0 -0.3158008515 -0.7675708901 0.3355708378 0 0.8541624302 1.866037437 -1.4020904093 0 0.9550540743 0.9429089351 -1.0779766099 0 -1.8633805001 -0.9182396136 0.4425898112 0 0.0033579205 2.1853599033 -1.0367807633 0 -2.7361564599 1.1334494756 -2.2142040516 0 -2.3915364205 1.7414256489 -1.5296327598 0 1.8310180391 2.5978516295 1.230439885 0 1.6944250197 2.3916375611 0.2878706603 0 -1.5801884967 2.7880910032 -0.2808250607 0 -1.6830801097 3.7475128141 -0.2586533397 0 -1.3970880377 2.5111481164 0.6433680338 0 -3.1307569983 -1.1572173262 -0.835668901 0 -3.0415948835 -0.3188334766 -1.3578306147 0 -4.0616613373 -1.2240731665 -0.5898192409 0 3.157649619 0.5098682329 2.5521866764 0 3.951081818 0.7000366873 3.0680069694 0 2.4203196802 0.4115986122 3.2037987058 0 -1.9656863865 -3.1577345288 -2.3269968963 0 -2.4451348697 -2.4714535459 -1.8111810528 0 -2.5260198841 -3.3336684378 -3.0927141772 0 -0.347777947 0.7797213962 -3.6712021985 0 0.1727567337 1.2635552657 -2.9919066916 0 -0.1892947513 1.2359349682 -4.5068601317 0 0.4341514185 -2.2960635594 2.7813562985 0 -0.2149356262 -1.8853439466 2.1744620638 0 1.2658801283 -2.2917111069 2.2684786588 0 0.911984041 0.147587473 4.0741610608 0 0.7132401749 -0.7437643378 3.711074432 0 0.3111209635 0.7396939702 3.5863274476 0 0.3813943752 -1.8698266577 -3.0764241944 0 0.1081640643 -0.9889714886 -3.4019040619 0 -0.4560007352 -2.3319885942 -2.8542801951 0 2.7736743372 -1.8617106348 1.2380675374 0 3.5536141531 -2.4172373725 1.1199025456 0 3.075397212 -1.0509332264 1.7074583897 0 -0.6665216873 1.7165285274 2.1365612278 0 0.2253205177 2.0025985378 1.8364043185 0 1.7783936981 -1.2294108298 -0.1353443218 0 -0.8145598065 0.8323339661 1.7290199241 0 0.941648356 -1.2811860845 -1.492873381 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1021,-.7646,-.6701;-1.9743,.9858,-2.8103;2.4028,1.8869,1.5836;-1.0607,-.7629,.9826;-.3158,-.7676,.3356;.8542,1.866,-1.4021;.9551,.9429,-1.078;-1.8634,-.9182,.4426;.0034,2.1854,-1.0368;-2.7362,1.1334,-2.2142;-2.3915,1.7414,-1.5296;1.831,2.5979,1.2304;1.6944,2.3916,.2879;-1.5802,2.7881,-.2808;-1.6831,3.7475,-.2587;-1.3971,2.5111,.6434;-3.1308,-1.1572,-.8357;-3.0416,-.3188,-1.3578;-4.0617,-1.2241,-.5898;3.1576,.5099,2.5522;3.9511,.7,3.068;2.4203,.4116,3.2038;-1.9657,-3.1577,-2.327;-2.4451,-2.4715,-1.8112;-2.526,-3.3337,-3.0927;-.3478,.7797,-3.6712;.1728,1.2636,-2.9919;-.1893,1.2359,-4.5069;.4342,-2.2961,2.7814;-.2149,-1.8853,2.1745;1.2659,-2.2917,2.2685;.912,.1476,4.0742;.7132,-.7438,3.7111;.3111,.7397,3.5863;.3814,-1.8698,-3.0764;.1082,-.989,-3.4019;-.456,-2.332,-2.8543;2.7737,-1.8617,1.2381;3.5536,-2.4172,1.1199;3.0754,-1.0509,1.7075;-.6665,1.7165,2.1366;.2253,2.0026,1.8364;1.7784,-1.2294,-.1353;-.8146,.8323,1.729;.9416,-1.2812,-1.4929; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF261/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF261 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1451.7184716784 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0496217727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.136207 0.000000 3.715043 6.267140 0.000000 2.721910 4.275320 4.402113 0.000000 1.738322 3.965015 3.999330 0.986638 0.000000 2.741763 3.279946 3.363485 4.032948 3.365141 0.000000 1.761647 3.403514 3.173500 3.349461 2.557133 0.983562 0.000000 3.171056 3.770780 5.231732 0.979804 1.558575 4.305820 3.703994 0.000000 3.169165 2.914671 3.565489 3.728587 3.271851 0.979432 1.565601 3.912235 0.000000 4.551761 0.978489 6.434265 4.077107 3.996668 3.753212 3.866827 3.468389 3.161927 0.000000 4.384511 1.544332 5.718295 3.788684 3.752696 3.250593 3.470056 3.352973 2.485055 0.978282 0.000000 3.930563 5.779832 0.978290 4.440525 4.090928 2.901726 2.972362 5.160638 2.941221 5.905009 5.116780 0.000000 3.351153 5.003439 1.560586 4.245531 3.744847 1.959149 2.123917 4.861811 2.157999 5.241514 4.518979 0.974484 0.000000 4.468483 3.130730 4.489125 3.804713 3.823788 2.834340 3.235367 3.786874 1.855363 2.795005 1.820251 3.735832 3.347190 0.000000 5.318375 3.771252 4.852830 4.719339 4.754843 3.359315 3.936603 4.721599 2.426907 3.430230 2.478242 3.985976 3.680303 0.965178 0.000000 4.324496 3.819329 3.963925 3.308756 3.466110 3.109372 3.309830 3.466762 2.211399 3.443381 2.510644 3.282200 3.114180 0.982016 1.556930 0.000000 4.254214 3.135119 6.763117 2.783277 3.073696 5.033933 4.600336 1.815847 4.586496 2.702448 3.070857 6.556566 6.094185 4.275228 5.146367 4.318572 0.000000 4.223920 2.225025 6.569525 3.098173 3.240205 4.466827 4.200418 2.233605 3.955477 1.713416 2.167201 6.240878 5.699550 3.598420 4.425938 3.836404 0.991711 0.000000 5.184750 3.764433 7.496074 3.419198 3.885384 5.862925 5.486487 2.447824 5.324321 3.154917 3.530829 7.255627 6.853921 4.727647 5.521231 4.751061 0.965140 1.565195 0.000000 4.029007 7.437708 1.845067 4.677398 4.313942 4.773003 4.268142 5.630332 5.063350 7.605543 6.997960 2.804753 3.287736 5.971881 6.466516 5.328634 7.334903 7.376016 8.062084 0.000000 4.922965 8.351413 2.451407 5.622022 5.275070 5.561676 5.120971 6.581763 5.885575 8.532805 7.902632 3.387185 3.960198 6.794821 7.217864 6.145073 8.297019 8.338085 9.015872 0.965282 0.000000 4.257749 7.470709 2.191331 4.293110 4.135641 5.077643 4.556632 5.267146 5.193308 7.514324 6.879518 3.003519 3.598627 5.813294 6.320980 5.053367 7.042225 7.153636 7.686549 0.988894 1.563608 0.000000 4.228900 4.171664 7.734658 4.184165 3.940085 5.834834 5.187105 3.563203 5.838703 4.361262 4.981858 7.758679 7.143492 6.299863 7.213900 6.425154 2.753819 3.186883 3.339153 7.969085 8.888004 7.909923 0.000000 4.098549 3.629413 7.349990 3.555379 3.470709 5.465029 4.874089 2.798284 5.317962 3.639017 4.222617 7.296218 6.722472 5.545532 6.454968 5.652392 1.774519 2.279268 2.379252 7.701847 8.647336 7.558747 0.983320 0.000000 5.062829 4.363743 8.568294 5.036240 4.819031 6.428124 5.870788 4.332639 6.409703 4.557530 5.312051 8.535594 7.875255 6.802739 7.673694 7.028135 3.193258 3.516371 3.615670 8.884919 9.807044 8.839648 0.965013 1.546701 0.000000 3.673323 1.851862 6.033612 4.954342 4.295273 2.788120 2.906685 4.701426 3.006542 2.819986 3.112578 5.663819 4.737418 4.128806 4.715539 4.765963 4.420063 3.716875 5.225231 7.147826 7.993966 7.420480 4.464087 4.292869 4.690348 0.000000 3.219865 2.172582 5.128051 4.628650 3.928902 1.831615 2.092351 4.549929 2.168164 3.013889 2.990352 4.728466 3.787477 3.570293 4.133382 4.151641 4.628467 3.937793 5.467048 6.341498 7.163508 6.645610 4.956092 4.711450 5.331794 0.983104 0.000000 4.515542 2.475356 6.651046 5.906649 5.242058 3.335480 3.626657 5.651556 3.602773 3.428306 3.737549 6.233225 5.279535 4.712021 5.156227 5.441487 5.277975 4.524302 6.032418 7.845977 8.649192 8.181924 5.216484 5.108838 5.323661 0.965180 1.557860 0.000000 3.834622 6.916481 4.775723 2.796545 2.980031 5.916141 5.065248 3.556245 5.903127 6.838716 6.547554 5.320431 5.457133 6.267627 7.088663 5.570791 5.204653 5.755269 5.720692 3.917042 4.628994 3.384488 5.709376 5.423325 6.659125 7.190784 6.787472 8.122918 0.000000 3.329010 6.015522 4.629427 1.842745 2.154324 5.292217 4.466122 2.579155 5.189447 5.893221 5.622399 5.017584 5.049501 5.452829 6.309087 4.803215 4.253595 4.787593 4.782868 4.153799 4.983805 3.644180 4.994721 4.604635 5.931433 6.425886 6.062775 7.374490 0.978941 0.000000 3.315783 6.858190 4.384361 3.066530 2.925893 5.561426 4.664562 3.874605 5.706388 6.916825 6.638414 5.030381 5.102961 6.356370 7.180180 5.727115 5.500293 5.966298 6.139415 3.392363 4.098794 3.084710 5.684313 5.517931 6.648802 6.878764 6.442553 7.776055 0.977157 1.538437 0.000000 4.834913 7.511897 3.383882 3.778686 4.040053 5.739838 5.213340 4.693287 5.576723 7.336511 6.697468 3.864605 4.470343 5.670016 6.202185 4.763252 6.492511 6.734602 6.954949 2.736908 3.248640 1.761337 7.757639 7.264081 8.677737 7.872563 7.191742 8.719589 2.805548 3.001935 3.055472 0.000000 4.398467 7.262385 3.781695 3.254529 3.528954 5.742419 5.083144 4.165622 5.623685 7.108530 6.578816 4.309219 4.744659 5.802506 6.455436 4.945580 5.968260 6.322432 6.444227 2.981569 3.603015 2.122808 7.032937 6.592082 7.968184 7.612147 7.017935 8.501072 1.830819 2.127414 2.186923 0.982771 0.000000 4.583202 6.797064 3.114818 3.304445 3.637622 5.142748 4.712927 4.166568 4.853638 6.564077 5.872042 3.363487 3.939831 4.767374 5.273300 3.836279 5.915982 6.066785 6.357500 3.037267 3.676893 2.168570 7.439167 6.858682 8.321733 7.287488 6.600511 8.123814 3.143078 3.026702 3.440597 0.974478 1.542047 0.000000 2.744314 3.711481 6.317838 4.447483 3.652774 4.121114 3.497765 4.281120 4.554953 4.413866 4.808623 6.372648 5.585929 5.775758 6.614861 6.016045 4.226583 4.132312 5.132343 6.712064 7.556514 6.985937 2.780132 3.154689 3.255174 2.811682 3.141457 3.466639 5.873504 5.284662 5.433994 7.448648 6.888271 7.155892 0.000000 2.915616 2.930307 6.196076 4.543213 3.767955 3.564666 3.138475 4.321125 3.959946 3.742387 4.148370 6.106729 5.249684 5.182458 5.960106 5.557054 4.135756 3.814224 5.034932 6.855442 7.712361 7.137434 3.187446 3.353728 3.540074 1.846261 2.290447 2.501923 6.328307 5.657184 5.932173 7.604567 7.142878 7.201726 0.978007 0.000000 3.107238 3.649002 6.757715 4.189138 3.555588 4.631285 3.983878 3.853408 4.890885 4.197388 4.700393 6.798435 6.067132 5.839665 6.723343 6.047740 3.550944 3.602423 4.399551 7.096795 7.980541 7.245744 1.799732 2.250369 2.311967 3.218977 3.652699 3.941095 5.705617 5.054291 5.404549 7.484850 6.855178 7.176708 0.981923 1.556235 0.000000 2.763915 6.858640 3.782757 3.996854 3.399485 4.954903 4.066612 4.798458 5.406327 7.158729 6.879110 4.558109 4.489836 6.548573 7.318895 6.072135 6.297539 6.552596 7.104194 2.738381 3.361178 3.026036 6.070494 6.075004 7.000649 6.389175 5.867260 7.167900 2.836154 3.131961 1.876191 3.942917 3.407485 4.283200 4.933347 5.421804 5.234431 0.000000 3.456249 7.588490 4.479428 4.903800 4.278896 5.656318 4.782653 5.661235 6.199960 7.955178 7.723945 5.303836 5.222465 7.444018 8.205335 7.001823 7.077622 7.351139 7.895518 3.282708 3.697362 3.691787 6.549208 6.676764 7.453049 6.956730 6.471894 7.682154 3.536405 3.949300 2.562950 4.720612 4.193138 5.153953 5.288837 5.861553 5.646097 0.964821 0.000000 3.103057 7.075159 3.016418 4.208983 3.669141 4.807483 4.028636 5.099904 5.238499 7.343373 6.939985 3.884541 3.971600 6.353413 7.038024 5.815826 6.707842 6.881102 7.499671 1.776635 2.384075 2.192524 6.791757 6.698879 7.721943 6.633205 5.988841 7.382800 3.111235 3.426459 2.264647 3.423170 3.112654 3.791796 5.551015 5.908798 5.909427 0.984238 1.562274 0.000000 4.142603 5.168677 3.123367 2.763122 3.088255 3.854463 3.682560 3.353209 3.276987 4.853095 4.051824 2.799195 3.073678 2.797640 3.300809 1.842491 4.813006 4.689824 5.254261 4.031508 4.819036 3.517162 6.735697 6.023896 7.503835 5.891462 5.216393 6.677856 4.210479 3.630269 4.451692 2.950856 3.230461 2.002951 6.413680 6.212444 6.429876 5.044406 5.994261 4.673856 0.000000 3.835169 5.240580 2.195137 3.167182 3.196741 3.301808 3.185760 3.851842 2.887536 5.092464 4.271575 1.816531 2.169695 2.891284 3.328060 2.077057 5.328008 5.124931 5.888649 3.367364 4.134587 3.036292 6.983084 6.360295 7.768000 5.670767 4.884827 6.402865 4.406250 3.927366 4.439656 2.986658 3.360798 2.159750 6.257469 6.033497 6.423034 4.667440 5.579056 4.178950 0.983521 0.000000 0.979542 5.113255 3.613338 3.086685 2.195611 3.469964 2.507073 3.700453 3.952720 5.503265 5.306433 4.063997 3.646663 5.238469 6.063561 4.968084 4.959378 5.055286 5.857714 3.485723 4.324905 3.775561 4.747621 4.710551 5.630445 4.589064 4.117390 5.390721 3.384062 3.120708 2.677595 4.512951 4.020615 4.458823 3.318387 3.676668 3.687927 1.810151 2.477496 2.260530 4.451710 4.092153 0.000000 3.461126 4.687601 3.388894 1.778391 2.179485 3.695542 3.320089 2.412351 3.185800 4.396842 3.732576 3.219428 3.286844 2.907000 3.633654 2.082402 3.987570 3.976621 4.488819 4.069402 4.951942 3.580005 5.804913 5.109482 6.598014 5.420614 4.842303 6.280131 3.528961 2.818464 3.791952 2.991575 2.957499 2.173783 5.641301 5.522224 5.581052 4.513794 5.478292 4.321912 0.984787 1.569204 3.801323 0.000000 0.984659 3.921454 4.651513 3.225778 2.277759 3.149748 2.262503 3.427234 3.620131 4.458366 4.499739 4.822276 4.150585 4.938394 5.805197 4.941155 4.126957 4.100071 5.084474 4.947833 5.812363 5.206795 3.559465 3.603936 4.335539 3.264211 3.051885 4.086447 4.422281 3.892562 3.908204 5.747534 5.236608 5.502709 1.779892 2.103446 2.216086 3.339366 3.865175 3.853313 4.974465 4.730799 1.595528 4.234599 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0489,-.8431,1.2408;3.3199,1.3717,.0146;-2.8204,1.5166,1.2606;-.1377,-.6592,-1.4684;-.0084,-.7227,-.4924;.507,1.8308,1.6379;.2828,.8875,1.4727;.7668,-.6889,-1.844;.6354,2.2331,.7541;3.2267,1.5816,-.9366;2.4042,2.1088,-.987;-2.2913,2.3083,1.0365;-1.4122,2.1667,1.4324;.8104,2.9863,-.9324;.7444,3.9489,-.9587;-.0266,2.6442,-1.3154;2.5473,-.7088,-2.1998;2.8409,.1371,-1.7734;2.8605,-.6738,-3.1121;-3.8883,.012,1.2446;-4.7714,.0786,1.6285;-4.0144,-.0276,.2646;3.363,-2.7608,-.5544;3.1234,-2.0473,-1.1872;4.3243,-2.8294,-.6053;3.1655,1.0115,1.8245;2.2644,1.3945,1.9134;3.7225,1.4854,2.4543;-2.2827,-2.4492,-1.3453;-1.4682,-1.9333,-1.5146;-2.3133,-2.5211,-.3713;-3.8816,-.1483,-1.4876;-3.375,-.9899,-1.5163;-3.2119,.5358,-1.6697;2.5596,-1.7331,1.9007;2.8839,-.8106,1.9209;2.8841,-2.1002,1.0498;-2.3309,-2.2279,1.4818;-2.5999,-2.8678,2.1519;-2.9734,-1.4839,1.5306;-1.5795,1.6943,-1.6001;-1.85,1.884,-.6738;-.7149,-1.4125,1.4687;-1.0645,.8557,-1.5616;.8753,-1.2954,1.5274; 0.3548357 0.2215102 0.1974997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.93D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 938 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24046842351 -1147.26951433612 -0.029045912607 -1147.26963654488 -0.000122208758 -1147.26966001740 -0.000023472526 -1147.26967175206 -0.000011734659 -1147.26967184211 -0.000000090044 -1147.26967186199 -0.000000019883 -1147.26967186248 -0.000000000489 -1147.26967186 8 1.143205015945e+03 -5.615159082232e+03 1.873001238294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3786.900S Thu Jul 18 22:56:41 2024 -19.13210 -19.13132 -19.13062 -19.12999 -19.12840 -19.12232 -19.11872 -19.11782 -19.11727 -19.11630 -19.11612 -19.11471 -19.11454 -19.11347 -19.11127 -1.02987 -1.02606 -1.02143 -1.02026 -1.01647 -1.01269 -1.01057 -1.00807 -1.00388 -1.00160 -0.99850 -0.99648 -0.99369 -0.98815 -0.98526 -0.54869 -0.54385 -0.54026 -0.53856 -0.53658 -0.53300 -0.53210 -0.52969 -0.52693 -0.52538 -0.52386 -0.52268 -0.52137 -0.51936 -0.51692 -0.44483 -0.43196 -0.42853 -0.42261 -0.41813 -0.40873 -0.40650 -0.40329 -0.39760 -0.39579 -0.38877 -0.38494 -0.37963 -0.37792 -0.36461 -0.33353 -0.33224 -0.32885 -0.32801 -0.32767 -0.32380 -0.32218 -0.32165 -0.32063 -0.31924 -0.31873 -0.31578 -0.31523 -0.31383 -0.31298 -0.00165 0.02168 0.03376 0.04079 0.05647 0.06184 0.06439 0.07190 0.08780 0.09209 0.10082 0.10304 0.10363 0.11013 0.11666 0.12194 0.12330 0.13400 0.13530 0.13787 0.14031 0.14677 0.14925 0.15250 0.15844 0.16275 0.16982 0.17233 0.17527 0.18183 0.18682 0.18886 0.19284 0.19463 0.20169 0.20362 0.20423 0.21337 0.21689 0.21813 0.22167 0.22521 0.22930 0.23436 0.23864 0.24120 0.24192 0.24712 0.25106 0.25135 0.25658 0.25753 0.26133 0.26583 0.26720 0.27128 0.27314 0.27344 0.27915 0.28271 0.28433 0.28922 0.29342 0.29658 0.29796 0.30122 0.30159 0.31027 0.31924 0.32176 0.32763 0.34458 0.35545 0.35889 0.36663 0.37720 0.39067 0.41256 0.41920 0.43145 0.43834 0.44611 0.45163 0.45747 0.46004 0.46313 0.47065 0.48060 0.48692 0.49459 0.49744 0.50658 0.51214 0.51392 0.51825 0.52149 0.52928 0.53174 0.53494 0.53911 0.54226 0.54655 0.55761 0.55998 0.56438 0.56781 0.57317 0.57623 0.58103 0.58525 0.59450 0.60238 0.60598 0.61418 0.61639 0.62194 0.63225 0.63717 0.63822 0.64556 0.65617 0.66005 0.66484 0.66817 0.67871 0.68445 0.69318 0.69970 0.70296 0.70453 0.71389 0.71748 0.71992 0.72303 0.73924 0.74569 0.75200 0.75845 0.77170 0.77510 0.77766 0.79527 0.80254 0.80919 0.81526 0.82138 0.82543 0.82737 0.83210 0.83717 0.84750 0.85526 0.85878 0.86366 0.86638 0.87445 0.87551 0.87828 0.88056 0.88933 0.89320 0.89747 0.90290 0.90463 0.90974 0.91089 0.92686 0.93089 0.93384 0.93769 0.94324 0.94564 0.94942 0.95577 0.95671 0.95925 0.96650 0.96948 0.97404 0.98064 0.98333 0.98605 0.99757 1.00097 1.00304 1.00826 1.01281 1.01522 1.02041 1.02343 1.02839 1.03396 1.03418 1.04210 1.04392 1.05505 1.05527 1.06125 1.06767 1.07164 1.07672 1.08012 1.08556 1.08990 1.09579 1.09941 1.10364 1.10506 1.11195 1.11422 1.11925 1.12203 1.12871 1.13724 1.13835 1.14408 1.15677 1.15988 1.16148 1.16239 1.17254 1.17663 1.19525 1.19925 1.20053 1.20820 1.21123 1.21996 1.22251 1.22608 1.23174 1.24127 1.24880 1.25511 1.25694 1.26637 1.27086 1.27262 1.28766 1.28956 1.29788 1.30459 1.31176 1.31439 1.31827 1.32187 1.33298 1.33865 1.34809 1.35350 1.36073 1.36630 1.37142 1.38228 1.39133 1.39374 1.40463 1.40984 1.41153 1.41790 1.42743 1.44177 1.44507 1.44551 1.45971 1.46799 1.48087 1.48497 1.49643 1.50827 1.51765 1.52282 1.52502 1.53633 1.54180 1.54425 1.54792 1.55552 1.56072 1.56272 1.57434 1.58202 1.58517 1.59033 1.59182 1.60396 1.60975 1.62571 1.64571 1.65815 1.66000 1.66766 1.68885 1.70245 1.71220 1.72414 1.73893 1.74547 1.75225 1.76556 1.78298 1.79748 1.80054 1.80584 1.83981 1.85666 1.86654 1.88458 1.89705 1.90225 1.91628 1.94056 1.96449 1.98528 1.99650 2.00569 2.01597 2.05530 2.07474 2.08097 2.09294 2.10402 2.13501 2.14352 2.17802 2.18183 2.19662 2.20538 2.20722 2.21893 2.22401 2.23619 2.24442 2.26129 2.27395 2.28555 2.30407 2.31243 2.32256 2.34481 2.35101 2.35747 2.37021 2.38217 2.41817 2.71373 2.72943 2.73641 2.74433 2.74705 2.75464 2.75829 2.76981 2.77454 2.79356 2.79967 2.80647 2.80896 2.82789 2.83798 2.84111 2.85238 2.86273 2.86747 2.89713 2.90070 2.91995 2.95060 2.95587 2.98973 3.01404 3.03718 3.04818 3.08744 3.09959 3.11847 3.11890 3.16082 3.16455 3.16907 3.17723 3.18166 3.19884 3.21227 3.21769 3.21918 3.22768 3.23223 3.23849 3.25312 3.26122 3.26429 3.27445 3.28258 3.29482 3.29760 3.31124 3.32290 3.33322 3.33697 3.34878 3.35375 3.36152 3.36198 3.37281 3.38174 3.39335 3.40006 3.40660 3.41270 3.41781 3.42014 3.43435 3.44152 3.44514 3.45271 3.45689 3.46065 3.46964 3.47465 3.47819 3.47994 3.48478 3.49242 3.49481 3.50177 3.50453 3.51189 3.52195 3.52927 3.52948 3.53835 3.54098 3.54703 3.55396 3.56392 3.57563 3.57990 3.58075 3.59143 3.59950 3.60641 3.61873 3.62454 3.63128 3.64373 3.64598 3.67495 3.78209 3.81072 3.81237 3.81811 3.83246 3.83460 3.83915 3.85218 3.88734 3.90005 3.93664 3.95197 3.96134 3.97587 3.98826 3.99183 4.01836 4.03031 4.04743 4.05561 4.06506 4.07570 4.08706 4.09160 4.10678 4.11489 4.12299 4.13666 4.15029 4.16302 4.17054 4.17651 4.18863 4.19597 4.20325 4.20793 4.21217 4.21789 4.22301 4.23341 4.24360 4.26295 4.26737 4.28362 4.29033 4.30276 4.31382 4.32783 4.34095 4.34979 4.35579 4.36393 4.37098 4.38709 4.39475 4.40358 4.42302 4.43103 4.44842 4.45907 4.48815 4.53809 4.63807 4.64150 4.64794 4.64974 4.65326 4.66333 4.72859 4.73852 4.74715 4.75981 4.76359 4.77737 4.78924 4.82188 4.84557 4.84985 4.85463 4.86060 4.87029 4.87315 4.87956 4.89226 4.89993 4.90316 4.92157 4.93165 4.94227 4.95319 5.00151 5.02276 5.03935 5.04308 5.05276 5.05493 5.06007 5.06886 5.08022 5.09104 5.14311 5.15075 5.15305 5.16634 5.17119 5.18583 5.18630 5.19913 5.21049 5.21376 5.22122 5.22701 5.23154 5.23824 5.24420 5.25478 5.26317 5.26768 5.27757 5.27980 5.28264 5.28694 5.29663 5.30567 5.30604 5.30760 5.31241 5.31766 5.32006 5.33721 5.34382 5.35179 5.35964 5.36585 5.37195 5.37339 5.38524 5.38898 5.39179 5.39748 5.39903 5.40562 5.41348 5.41481 5.41897 5.42996 5.43284 5.44383 5.45039 5.45195 5.45705 5.45960 5.46610 5.47095 5.47500 5.49714 5.50344 5.50737 5.52234 5.53462 5.54319 5.55786 5.56451 5.57294 5.57587 5.57960 5.58536 5.58680 5.59098 5.59478 5.59742 5.60081 5.60283 5.60893 5.62024 5.62735 5.63034 5.63624 5.64262 5.64974 5.65226 5.65570 5.67531 5.68225 5.68749 5.69289 5.70838 5.72922 5.73463 5.73920 5.74083 5.75192 5.76077 5.76756 5.77864 5.78799 5.79811 5.82519 5.84265 5.85250 5.86473 5.89551 5.89672 5.90579 5.91049 5.92432 5.93208 5.93960 5.95004 5.96719 5.98025 5.99440 6.93781 6.95093 6.96412 6.96876 6.97226 6.98115 6.98720 6.98950 6.99521 6.99841 7.00155 7.00516 7.01298 7.02408 7.02743 7.03225 7.04543 7.05121 7.05922 7.06149 7.07784 7.07974 7.08627 7.10099 7.11629 7.11980 7.14104 7.15607 7.16477 7.22212 14.36506 14.36910 14.37217 14.37889 14.38129 14.38266 14.38517 14.38714 14.38841 14.39231 14.39332 14.39405 14.40044 14.40198 14.40312 14.40596 14.40628 14.41018 14.41141 14.41389 14.41955 14.42485 14.43491 14.43982 14.44191 14.44614 14.44996 14.45484 14.45963 14.46087 14.46692 14.47416 14.48224 14.48487 14.49289 14.49333 14.49522 14.50068 14.50693 14.51430 14.51743 14.52806 14.55333 14.56027 14.58019 14.66782 14.67138 14.67632 14.67828 14.68703 14.68955 14.69338 14.70166 14.70578 14.71584 14.71709 14.72035 14.73945 14.83563 14.84457 15.04804 15.05170 15.05661 15.06213 15.06369 15.06830 15.07027 15.07392 15.07662 15.07844 15.08207 15.08423 15.08498 15.08639 15.09713 50.00720 50.02157 50.02737 50.03219 50.04288 50.05218 50.05672 50.06355 50.06746 50.07390 50.08245 50.09444 50.09539 50.11830 50.14981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.935786 0.415386 0.404535 -0.949511 0.539490 -0.957834 0.524342 0.445981 0.466267 -0.841993 0.417079 -0.784669 0.362612 -0.730920 0.294465 0.428728 -0.806493 0.510089 0.301060 -0.781341 0.305857 0.492027 -0.808589 0.492260 0.300833 -0.727035 0.432446 0.306989 -0.807078 0.396909 0.387032 -0.811781 0.422066 0.364223 -0.889305 0.424457 0.464327 -0.727876 0.319998 0.432662 -1.008765 0.500633 0.434241 0.521168 0.460813 -0.00000 3.7110 2.4107 3.6507 5.7368 -88.2739 -110.6662 -101.3166 11.9452 -28.1055 -5.5726 11.8117 -10.5806 -1.2311 11.9452 -28.1055 -5.5726 49.7246 72.6532 -4.1917 23.1147 -39.9901 100.7205 39.0252 -3.4258 18.5102 79.3098 -3341.2345 -1940.3304 -1286.5274 -114.1681 -425.6952 178.1883 -197.4101 -220.4517 27.8759 -1046.6746 -770.6092 -603.8603 70.6882 -83.2865 99.9647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF261 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2696719 RMSD=7.691e-09 Dipole=0.2736405,0.8886238,-2.0566079 Quadrupole=22.85896,-9.8135897,-13.0453703,-3.9309126,13.3707558,-3.7211034 PG=C01 [X(H30O15)] 0 1.1020611416 -0.7645587769 -0.6701241152 0 -1.9743304729 0.9858349397 -2.8102506319 0 2.4027816699 1.8869278901 1.5836044776 0 -1.0606774336 -0.7629385869 0.9825572951 0 -0.3158008515 -0.7675708901 0.3355708378 0 0.8541624302 1.866037437 -1.4020904093 0 0.9550540743 0.9429089351 -1.0779766099 0 -1.8633805001 -0.9182396136 0.4425898112 0 0.0033579205 2.1853599033 -1.0367807633 0 -2.7361564599 1.1334494756 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