Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF394 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:.0216,-1.3935,2.7584;-3.4073,2.5854,-1.1839;1.3863,1.7131,-3.315;.6598,2.5481,1.7711;.3218,2.8205,.8883;-2.1831,-.4253,-2.0751;-1.2324,-.4613,-1.8382;-.0992,2.1412,2.223;-2.4476,.4695,-1.7848;-2.6853,2.0297,-.8738;-3.0095,1.6059,-.0367;1.652,1.615,-2.3948;1.191,.8006,-2.0803;-.1938,3.2316,-.7292;-1.0705,2.8057,-.8032;.3915,2.7204,-1.3103;-2.9306,-1.7826,.0864;-2.7027,-1.3291,-.7673;-3.6793,-2.3527,-.1162;-.6724,-3.1502,.8996;.0176,-3.0791,.2233;-1.4602,-2.7013,.5282;-3.5107,.7113,1.2945;-3.3978,-.1941,.9496;-2.7842,.8138,1.9433;3.6215,-1.3599,-.183;3.8335,-.7876,-.9498;3.0328,-.8036,.3587;4.1596,.4192,-2.2521;3.3032,.8856,-2.3327;4.7272,1.0437,-1.7893;1.5976,.1073,1.1074;1.3631,1.0367,1.344;1.1188,-.4491,1.7565;1.6064,-2.9491,-1.028;1.8552,-3.4359,-1.8205;2.4171,-2.4634,-.7391;-1.3766,.9509,3.0057;-.923,.0817,2.9811;-1.6032,1.0969,3.9297;.423,-.4803,-1.2741;.7948,-1.3801,-1.3833;.4189,-1.8489,3.507;.7147,-.2264,-.3656;-.2445,-2.0952,2.1067; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372155/Gau-252593.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372155/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF394/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/ CONF394 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 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 17 17 17 17 20 20 20 23 23 25 26 26 26 27 28 29 29 32 32 32 35 35 35 38 38 41 41 34 39 43 45 10 12 5 8 33 14 7 9 18 41 38 10 11 15 23 13 30 41 15 16 18 19 22 24 21 22 45 24 25 38 27 28 37 29 32 30 31 33 34 44 36 37 42 39 40 42 44 1.7605 1.7658 0.9621 0.9939 0.9624 0.9628 0.9838 0.9725 1.7209 1.7467 0.9805 0.9772 1.6725 1.7489 1.9135 1.8223 0.9927 1.793 1.6803 0.9873 1.8062 1.6972 0.9775 0.9703 0.9932 0.9626 1.7892 1.8673 0.9688 0.9798 1.6593 0.9754 0.9794 1.7688 0.98 0.9744 1.7256 1.8052 1.8575 0.9786 0.9625 0.9873 0.9799 1.7494 0.9628 0.9881 1.8018 0.9808 0.9625 0.9798 0.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 34 34 34 39 39 43 5 5 8 7 7 9 2 2 2 9 9 11 3 3 13 5 5 15 18 18 18 19 19 22 21 21 22 11 11 24 27 27 28 27 27 30 28 28 28 33 33 34 36 36 37 8 8 8 25 25 39 7 7 7 13 13 42 35 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 42 39 43 45 43 45 45 8 33 33 9 18 18 9 11 15 11 15 15 13 30 30 15 16 16 19 22 24 22 24 24 22 45 45 24 25 25 28 37 37 30 31 31 33 34 44 34 44 44 37 42 42 25 39 40 39 40 40 13 42 44 42 44 44 41 87.5347 116.0646 99.9288 121.2167 121.9534 106.65 105.3531 99.2577 93.8267 102.9622 95.3012 100.2782 115.5338 105.8581 116.0083 95.6582 105.8271 116.4699 105.0552 109.0434 94.7454 103.4366 104.6322 105.4309 105.5481 104.9578 93.8023 112.7748 113.9826 121.8892 105.9257 106.1114 101.062 100.3421 104.3489 104.2127 103.4332 105.8006 97.0403 102.709 101.1531 104.2669 137.8854 111.4792 87.5369 105.0471 105.1579 101.7011 106.09 113.2206 89.9562 109.4988 103.4294 117.0944 106.5152 113.6441 105.5118 105.4834 109.4677 125.0013 117.9314 96.2772 103.0932 161.5695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 4 6 10 12 10 6 17 17 23 26 26 12 4 1 26 1 32 1 4 6 4 6 10 12 10 6 17 17 23 26 26 12 4 1 26 1 32 1 5 7 8 9 11 13 15 18 22 24 25 27 28 30 33 34 37 39 44 45 5 7 8 9 11 13 15 18 22 24 25 27 28 30 33 34 37 39 44 45 14 41 38 10 23 41 14 17 20 23 38 29 32 29 32 32 35 38 41 20 14 41 38 10 23 41 14 17 20 23 38 29 32 29 32 32 35 38 41 20 17 14 2 1 4 2 1 4 3 1 3 2 3 1 3 2 1 3 11 2 17 14 2 1 4 2 1 4 3 1 3 2 3 1 3 2 1 3 11 2 -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 -2 179.4234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5687 183.3262 165.5642 181.197 177.6633 178.8348 171.971 182.8018 177.5226 175.5505 176.1832 172.2257 175.071 181.0549 170.8234 172.698 172.6354 193.0179 175.3232 183.9833 175.3573 166.525 178.0038 186.8046 189.8122 181.761 180.2418 172.1061 169.1035 182.1786 174.9366 168.3846 177.5284 190.4882 182.7238 171.5532 182.2486 176.8352 176.6002 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 34 34 39 39 43 43 39 39 39 43 43 43 45 45 45 34 34 34 43 43 43 45 45 45 8 8 33 33 5 5 5 8 8 8 5 5 5 33 33 33 7 7 7 18 18 18 7 7 7 9 9 9 9 9 9 18 18 18 2 2 9 9 11 11 2 2 9 9 15 15 3 3 13 13 3 3 3 30 30 30 18 18 19 19 24 24 18 18 19 19 22 22 11 11 11 24 24 24 28 28 37 37 27 27 27 37 37 37 27 27 28 28 28 28 28 33 33 33 34 34 34 36 37 7 13 44 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 41 41 41 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 14 14 14 14 32 32 32 32 32 32 38 38 38 38 38 38 10 10 10 10 10 10 17 17 17 17 17 17 41 41 41 41 41 41 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 29 29 29 29 32 32 32 32 32 32 35 35 35 35 41 41 41 41 41 41 41 41 41 42 42 42 42 42 21 22 21 22 21 22 28 33 44 28 33 44 28 33 44 8 25 40 8 25 40 8 25 40 15 16 15 16 28 34 44 28 34 44 25 39 40 25 39 40 2 11 15 2 11 15 19 22 24 19 22 24 13 42 44 13 42 44 5 16 5 16 5 16 24 25 24 25 24 25 27 31 27 31 7 42 44 7 42 44 21 45 21 45 21 45 11 25 11 25 11 25 8 39 40 8 39 40 30 31 30 31 33 34 44 33 34 44 36 42 36 42 7 13 42 7 13 42 7 13 42 41 41 35 35 35 18.4191 -91.1068 109.5578 0.0319 -102.5248 147.9493 179.4909 17.1268 -90.2268 55.7823 -106.5819 146.0645 -58.8093 138.8265 31.4729 -10.1212 103.402 -133.1763 107.7704 -138.7065 -15.2848 -108.6281 4.8951 128.3168 -9.9122 -119.7722 86.1977 -23.6624 81.8861 -124.9298 -20.5099 -172.5193 -19.3352 85.0847 -0.5767 110.8575 -135.5033 -98.6497 12.7845 126.4237 154.5157 -95.3363 22.7334 -109.6369 0.5111 118.5807 -144.6928 -23.7791 99.3092 111.6597 -127.4265 -4.3382 -59.3956 171.7217 49.5777 -160.5191 70.5982 -51.5458 129.8776 -120.6528 -100.0428 9.4268 4.736 114.2057 119.7123 -133.2611 2.1882 109.2148 -106.4471 0.5795 -134.7174 120.7308 -27.5675 -132.1193 -41.1875 84.0346 -169.1417 -153.7737 -28.5516 78.2721 -4.8509 104.8485 111.3331 -138.9675 -109.3643 0.3351 -5.2518 -110.9658 -113.0936 141.1923 102.696 -3.0181 4.4842 -105.8182 138.1902 108.1235 -2.1789 -118.1705 -35.4568 71.406 65.1474 172.0102 -40.4855 164.7145 64.845 -146.3935 58.8064 -41.063 56.3362 -56.0588 161.2255 48.8305 164.4626 -80.4781 38.2727 -57.3471 57.7122 176.463 54.0532 169.1124 -72.1368 -164.6091 -57.0765 -127.9272 111.5496 7.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1456.0049628418 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= 1.33D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00110 0.00180 0.00288 0.00309 0.00330 0.00331 0.00366 0.00381 0.00414 0.00464 0.00521 0.00535 0.00567 0.00610 0.00634 0.00667 0.00737 0.00841 0.00917 0.01075 0.01204 0.01374 0.01479 0.01493 0.01652 0.01877 0.02077 0.02168 0.02613 0.02665 0.02842 0.03081 0.03227 0.03347 0.03374 0.03404 0.03598 0.03846 0.03851 0.03925 0.04049 0.04154 0.04233 0.04342 0.04444 0.04523 0.04593 0.04643 0.04737 0.04841 0.04938 0.04964 0.05029 0.05150 0.05264 0.05373 0.05428 0.05433 0.05493 0.05593 0.05680 0.05738 0.05819 0.05909 0.06012 0.06088 0.06129 0.06187 0.06333 0.06401 0.06579 0.06625 0.06633 0.06731 0.06840 0.06955 0.06969 0.07033 0.07255 0.07374 0.07457 0.07550 0.07654 0.07936 0.07960 0.08218 0.08382 0.08660 0.09111 0.09324 0.09631 0.09957 0.10774 0.10832 0.11593 0.12970 0.16279 0.20954 0.39101 0.41531 0.42959 0.44172 0.46243 0.46544 0.47682 0.47971 0.48348 0.48770 0.48997 0.49057 0.49562 0.49772 0.50273 0.50622 0.50724 0.51131 0.51347 0.51534 0.52416 0.53647 0.54698 0.54903 0.54936 0.54943 0.54969 0.54986 0.55340 0.55695 -5.86712845e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 3.38868 3.37402 1.82305 1.87362 1.82350 1.82474 1.85869 1.84757 3.38289 3.38218 1.85473 1.84899 3.30849 3.33201 3.51326 3.47027 1.87132 3.43649 3.27847 1.86954 3.45360 3.23034 1.85052 1.84620 1.86878 1.82426 3.44792 3.51317 1.84363 1.85292 3.24274 1.84890 1.85350 3.40134 1.85413 1.84852 3.35458 3.45423 3.45722 1.85447 1.82387 1.85968 1.85307 3.37525 1.82288 1.86628 3.49735 1.85757 1.82443 1.84722 1.86277 1.47305 2.08798 1.74292 2.11040 2.12929 1.86412 1.84639 1.75263 1.59358 1.81419 1.61296 1.78028 2.13189 1.85625 2.07800 1.66147 1.67175 2.02996 1.84454 1.92133 1.62603 1.81565 1.89163 1.84900 1.84902 1.88630 1.62622 1.98805 2.03043 2.02972 1.85662 1.87844 1.80816 1.78800 1.85415 1.83351 1.81362 1.87362 1.68623 1.83332 1.89520 1.83320 2.38139 2.03206 1.43163 1.83827 1.77936 1.77303 1.85917 2.12265 1.54448 1.88734 1.85536 2.05858 1.83136 1.96752 1.84625 1.60989 1.94103 2.26385 2.08773 1.75863 1.81190 2.77448 3.15469 3.19878 3.23281 2.90358 3.12938 3.09368 3.10526 2.94558 3.22562 3.15741 3.08121 3.08393 3.05827 3.02102 3.14378 2.99739 2.97236 2.99996 3.29651 3.04935 3.20191 3.08006 2.95220 3.13532 3.28927 3.33469 3.20602 3.16548 3.01384 2.97387 3.14160 3.10511 2.99234 3.05562 3.34326 3.23766 2.98186 3.15089 3.11628 3.06867 0.38031 -1.56270 1.90009 -0.04292 -1.80048 2.53969 -3.04856 0.22908 -1.58560 1.09038 -1.91518 2.55333 -0.92739 2.35024 0.53556 -0.10507 1.85533 -2.31313 1.99509 -2.32769 -0.21297 -1.79304 0.16737 2.28209 -0.04219 -2.00309 1.60156 -0.35934 1.18541 -2.14546 -0.34110 3.02894 -0.30193 1.50243 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0.00001 0.00002 -0.00004 0.00011 -0.00010 0.00000 -0.00037 0.00008 0.00002 -0.00018 -0.00007 0.00003 0.00017 0.00001 -0.00016 0.00016 0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00005 -0.00007 0.00014 -0.00010 -0.00003 -0.00006 0.00017 -0.00000 0.00004 0.00000 -0.00014 0.00022 -0.00007 -0.00006 -0.00018 -0.00001 -0.00005 -0.00003 0.00002 0.00001 0.00008 0.00016 0.00002 0.00003 -0.00005 0.00004 -0.00011 -0.00011 -0.00013 0.00002 0.00018 -0.00007 0.00002 -0.00005 -0.00010 -0.00000 0.00000 0.00006 0.00002 -0.00008 -0.00002 0.00020 0.00026 -0.00016 -0.00010 -0.00002 -0.00001 -0.00006 0.00005 0.00006 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00019 0.00018 0.00013 0.00037 -0.00016 -0.00021 0.00002 0.00016 0.00012 0.00012 0.00008 0.00007 -0.00000 -0.00008 0.00003 -0.00005 -0.00013 0.00001 -0.00001 -0.00014 0.00006 0.00005 -0.00008 0.00003 0.00009 0.00012 -0.00022 -0.00016 -0.00012 0.00002 -0.00001 0.00007 0.00005 0.00002 0.00010 -0.00021 -0.00016 -0.00041 -0.00008 -0.00004 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0.00002 -0.00004 0.00021 0.00012 0.00002 0.00005 0.00004 0.00022 -0.00010 -0.00006 -0.00031 -0.00004 0.00007 0.00002 0.00011 -0.00005 0.00006 -0.00005 0.00001 0.00008 0.00007 -0.00003 -0.00020 -0.00013 -0.00011 0.00009 0.00017 0.00017 -0.00009 -0.00003 0.00004 -0.00021 -0.00004 -0.00003 0.00017 -0.00007 -0.00002 0.00016 0.00021 -0.00013 -0.00009 0.00012 -0.00003 -0.00004 0.00005 -0.00011 -0.00012 0.00012 -0.00003 -0.00004 0.00009 0.00006 0.00023 0.00030 0.00027 0.00043 0.00003 -0.00000 0.00016 0.00012 0.00008 0.00022 0.00018 -0.00016 -0.00012 -0.00015 -0.00017 -0.00013 -0.00015 -0.00011 -0.00009 -0.00022 -0.00004 -0.00002 -0.00016 -0.00009 0.00003 0.00013 -0.00039 -0.00027 -0.00017 -0.00003 -0.00008 0.00006 0.00000 -0.00005 0.00008 -0.00027 -0.00015 -0.00038 -0.00011 0.00000 -0.00023 0.00008 0.00017 -0.00007 0.00002 -0.00008 0.00001 0.00005 0.00005 0.00000 0.00000 0.00014 0.00014 -0.00033 -0.00043 -0.00029 -0.00039 0.00019 0.00026 0.00024 0.00000 0.00007 0.00005 0.00008 -0.00014 0.00000 -0.00022 -0.00003 -0.00026 0.00022 0.00018 0.00023 0.00018 0.00012 0.00008 -0.00005 0.00007 -0.00002 0.00002 0.00015 0.00005 0.00043 0.00052 0.00035 0.00044 -0.00025 -0.00012 -0.00010 -0.00015 -0.00001 0.00001 -0.00047 -0.00014 -0.00048 -0.00015 0.00039 0.00010 0.00006 0.00046 0.00016 0.00012 0.00042 0.00013 0.00008 0.00030 0.00038 -0.00044 -0.00024 -0.00029 3.38891 3.37381 1.82306 1.87360 1.82349 1.82474 1.85867 1.84756 3.38277 3.38242 1.85471 1.84897 3.30843 3.33224 3.51339 3.47050 1.87130 3.43651 3.27853 1.86951 3.45349 3.23052 1.85051 1.84618 1.86879 1.82426 3.44790 3.51317 1.84362 1.85292 3.24289 1.84890 1.85349 3.40139 1.85411 1.84854 3.35474 3.45428 3.45682 1.85447 1.82386 1.85969 1.85306 3.37553 1.82287 1.86625 3.49708 1.85758 1.82443 1.84724 1.86274 1.47320 2.08806 1.74288 2.11037 2.12928 1.86403 1.84635 1.75254 1.59371 1.81420 1.61267 1.78020 2.13189 1.85630 2.07795 1.66151 1.67163 2.03006 1.84456 1.92148 1.62608 1.81571 1.89171 1.84898 1.84899 1.88616 1.62634 1.98808 2.03034 2.02981 1.85661 1.87825 1.80817 1.78805 1.85420 1.83350 1.81366 1.87350 1.68617 1.83337 1.89525 1.83322 2.38146 2.03204 1.43157 1.83821 1.77945 1.77299 1.85917 2.12233 1.54469 1.88732 1.85523 2.05852 1.83145 1.96764 1.84625 1.60964 1.94123 2.26384 2.08768 1.75871 1.81187 2.77453 3.15469 3.19882 3.23281 2.90365 3.12918 3.09370 3.10522 2.94579 3.22574 3.15743 3.08126 3.08397 3.05849 3.02092 3.14372 2.99707 2.97233 3.00003 3.29653 3.04946 3.20186 3.08013 2.95214 3.13532 3.28935 3.33476 3.20598 3.16528 3.01371 2.97376 3.14169 3.10528 2.99251 3.05553 3.34323 3.23769 2.98166 3.15085 3.11625 3.06884 0.38024 -1.56272 1.90025 -0.04271 -1.80062 2.53960 -3.04843 0.22904 -1.58564 1.09042 -1.91528 2.55321 -0.92727 2.35021 0.53552 -0.10498 1.85540 -2.31290 1.99539 -2.32742 -0.21253 -1.79301 0.16736 2.28225 -0.04207 -2.00301 1.60178 -0.35916 1.18525 -2.14558 -0.34125 3.02877 -0.30206 1.50228 -0.02139 1.91319 -2.33666 -1.74702 0.18756 2.22090 2.80185 -1.52796 0.50647 -1.85343 0.09995 2.13438 -2.56491 -0.38835 1.65325 1.90230 -2.20434 -0.16274 -1.16326 2.96332 0.71036 -2.94879 1.17778 -1.07517 2.15499 -2.13897 -1.80938 0.17985 -0.08154 1.90769 2.14295 -2.24029 -0.03292 1.86702 -1.71565 0.18429 -2.33926 1.95456 -0.47313 -2.46250 -0.72919 1.33267 -3.01146 -2.70735 -0.64548 1.29357 -0.15487 1.81936 1.92897 -2.37999 -1.95874 0.01548 -0.02251 -1.92263 -1.91081 2.47225 1.90282 0.00269 -0.04261 -2.00819 2.26583 1.82843 -0.13715 -2.14631 -0.57972 1.36320 1.17995 3.12287 -0.56269 2.81023 1.10584 -2.44838 0.92454 -0.77985 1.15096 -0.95518 2.98799 0.88185 3.08953 -1.39510 0.74291 -0.83037 0.96818 3.10619 1.08550 2.88405 -1.26113 -2.81239 -0.91802 -2.46829 1.97208 0.03190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001484 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.881817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 17 17 17 17 20 20 20 23 23 25 26 26 26 27 28 29 29 32 32 32 35 35 35 38 38 41 41 34 39 43 45 10 12 5 8 33 14 7 9 18 41 38 10 11 15 23 13 30 41 15 16 18 19 22 24 21 22 45 24 25 38 27 28 37 29 32 30 31 33 34 44 36 37 42 39 40 42 44 1.7932 1.7855 0.9647 0.9915 0.965 0.9656 0.9836 0.9777 1.7901 1.7898 0.9815 0.9784 1.7508 1.7632 1.8591 1.8364 0.9903 1.8185 1.7349 0.9893 1.8276 1.7094 0.9793 0.977 0.9889 0.9654 1.8246 1.8591 0.9756 0.9805 1.716 0.9784 0.9808 1.7999 0.9812 0.9782 1.7752 1.8279 1.8295 0.9813 0.9652 0.9841 0.9806 1.7861 0.9646 0.9876 1.8507 0.983 0.9654 0.9775 0.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 34 34 34 39 39 43 5 5 8 7 7 9 2 2 2 9 9 11 3 3 13 5 5 15 18 18 18 19 19 22 21 21 22 11 11 24 27 27 28 27 27 30 28 28 28 33 33 34 36 36 37 8 8 8 25 25 39 7 7 7 13 13 42 35 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 42 39 43 45 43 45 45 8 33 33 9 18 18 9 11 15 11 15 15 13 30 30 15 16 16 19 22 24 22 24 24 22 45 45 24 25 25 28 37 37 30 31 31 33 34 44 34 44 44 37 42 42 25 39 40 39 40 40 13 42 44 42 44 44 41 84.3995 119.6327 99.8619 120.9168 121.9994 106.806 105.7901 100.4183 91.3056 103.9455 92.4158 102.0025 122.1485 106.3551 119.0609 95.1955 95.7844 116.308 105.6845 110.0842 93.1649 104.0293 108.3826 105.9399 105.9409 108.0768 93.1756 113.907 116.335 116.2943 106.3765 107.6269 103.6001 102.4449 106.2349 105.0521 103.9126 107.3507 96.6139 105.0417 108.5868 105.0344 136.4434 116.4282 82.0264 105.3249 101.95 101.5869 106.5224 121.6187 88.4924 108.1367 106.3045 117.9477 104.9294 112.7307 105.7821 92.24 111.2125 129.709 119.6182 100.7622 103.8141 158.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 4 6 10 12 10 6 17 17 23 26 26 12 4 1 26 1 32 1 4 6 4 6 10 12 10 6 17 17 23 26 26 12 4 1 26 1 32 5 7 8 9 11 13 15 18 22 24 25 27 28 30 33 34 37 39 44 45 5 7 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180.1254 171.7376 170.3039 171.885 188.876 174.7147 183.4559 176.4746 169.1484 179.6403 188.4616 191.0638 183.6914 181.3689 172.6803 170.3904 180.0005 177.9099 171.4486 175.0741 191.5548 185.504 170.8483 180.5329 178.5494 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 34 34 39 39 43 43 39 39 39 43 43 43 45 45 45 34 34 34 43 43 43 45 45 45 8 8 33 33 5 5 5 8 8 8 5 5 5 33 33 33 7 7 7 18 18 18 7 7 7 9 9 9 9 9 9 18 18 18 2 2 9 9 11 11 2 2 9 9 15 15 3 3 13 13 3 3 3 30 30 30 18 18 19 19 24 24 18 18 19 19 22 22 11 11 11 24 24 24 28 28 37 37 27 27 27 37 37 37 27 27 28 28 28 28 28 33 33 33 34 34 34 36 37 7 13 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 41 41 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 14 14 14 14 32 32 32 32 32 32 38 38 38 38 38 38 10 10 10 10 10 10 17 17 17 17 17 17 41 41 41 41 41 41 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 29 29 29 29 32 32 32 32 32 32 35 35 35 35 41 41 41 41 41 41 41 41 41 42 42 42 42 21 22 21 22 21 22 28 33 44 28 33 44 28 33 44 8 25 40 8 25 40 8 25 40 15 16 15 16 28 34 44 28 34 44 25 39 40 25 39 40 2 11 15 2 11 15 19 22 24 19 22 24 13 42 44 13 42 44 5 16 5 16 5 16 24 25 24 25 24 25 27 31 27 31 7 42 44 7 42 44 21 45 21 45 21 45 11 25 11 25 11 25 8 39 40 8 39 40 30 31 30 31 33 34 44 33 34 44 36 42 36 42 7 13 42 7 13 42 7 13 42 41 41 35 35 21.7904 -89.5361 108.8672 -2.4593 -103.16 145.5135 -174.6694 13.1252 -90.8483 62.474 -109.7314 146.295 -53.1358 134.6588 30.6853 -6.0203 106.3027 -132.5325 114.3102 -133.3668 -12.202 -102.7337 9.5893 130.7541 -2.4173 -114.7686 91.7625 -20.5887 67.919 -122.926 -19.5436 173.5456 -17.2994 86.083 -1.2195 109.6226 -133.8683 -100.0943 10.7478 127.2569 160.5391 -87.5474 29.0113 -106.1713 5.7422 122.3009 -146.9569 -22.2465 94.7208 108.9935 -126.2961 -9.3288 -66.6345 169.7939 40.7225 -168.9467 67.4818 -61.5896 123.4674 -122.5633 -103.6656 10.3038 -4.6674 109.3019 122.7795 -128.3618 -1.8865 106.9722 -98.3074 10.5513 -134.0107 112.0125 -27.0918 -141.0686 -41.7904 76.3419 -172.5575 -155.1198 -36.9875 74.1131 -8.878 104.2495 110.5215 -136.3509 -112.2258 0.9017 -1.3023 -110.169 -109.4941 141.6392 109.0163 0.1495 -2.4382 -115.0651 129.824 104.7603 -7.8666 -122.9775 -33.2399 78.076 67.5861 178.902 -32.2255 161.0212 63.3655 -140.2736 52.9731 -44.6826 65.9721 -54.7194 171.2268 50.5353 176.9947 -79.9388 42.5624 -47.6032 55.4633 177.9645 62.1703 165.2368 -72.2621 -161.1553 -52.6206 -141.3971 113.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0486451545 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:.8113,2.5257,1.8016;3.2426,-3.0086,-1.2701;-2.0771,-2.893,-1.6972;.4958,-1.5762,2.7264;.4948,-2.1688,1.9413;1.0724,-.7347,-2.7128;.3431,-.5295,-2.0888;1.2719,-.9916,2.6175;1.6107,-1.3983,-2.2363;2.5695,-2.3691,-1.0072;3.055,-1.5897,-.6364;-2.0316,-2.4651,-.8327;-1.6595,-1.5638,-.9996;.3845,-3.2344,.5076;1.1264,-2.9439,-.0617;-.4318,-3.0107,.0196;2.3349,1.5561,-1.9402;1.9129,.7543,-2.3364;2.8375,1.9705,-2.6526;.3986,3.2098,-.7807;-.5029,2.9085,-1.0005;1.0134,2.612,-1.2563;3.7239,-.0818,-.0991;3.3129,.5612,-.7114;3.3176,.1026,.7743;-3.5983,1.1581,.7897;-3.9491,.3079,.4479;-2.7564,.9088,1.2209;-4.4999,-1.331,-.1452;-3.6741,-1.8118,-.3687;-4.8785,-1.816,.5985;-1.0555,.4876,1.7467;-.6073,-.2854,2.159;-.436,1.2387,1.863;-2.2918,2.3776,-1.2947;-2.8711,2.6429,-2.0189;-2.8769,2.023,-.5825;2.4814,.3931,2.3415;1.9445,1.2035,2.1957;3.0933,.6086,3.0565;-.919,-.0235,-.9663;-1.4046,.7535,-1.3069;.73,3.2965,2.376;-.8706,.1365,.0052;.6797,2.8455,.8724; 0.3112638 0.2423558 0.2112374 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 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= 1.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 1.28610877e+00 1.11064862e+00 -8.92938339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000678668 0.001326648 -0.000047697 -0.001839068 0.001933208 -0.001066327 -0.000440384 0.001037863 -0.002811937 0.001928803 0.002394446 0.001184231 -0.000381093 0.001003398 -0.001167610 -0.001037954 -0.000836137 -0.002580963 0.002967011 -0.000018632 0.000578694 -0.002743034 -0.001791920 0.002024109 -0.000807747 0.002457094 0.000362789 0.001753282 -0.000206857 -0.000952827 -0.000600993 0.000080375 0.000312922 0.000515994 0.002044015 0.001608695 -0.001161668 -0.001712803 0.000811482 0.001014332 0.002646697 0.000942795 -0.003241193 -0.001249510 -0.000303252 0.003124800 -0.002020563 -0.002806000 0.000938845 0.000389726 0.001936332 -0.000413653 -0.000025793 -0.000492011 -0.002268813 -0.001978522 -0.000010176 -0.000032324 -0.002222771 0.001061043 0.003494875 -0.000145768 -0.003261552 -0.002670985 0.001205809 -0.000903560 -0.002197704 0.001079942 0.000112406 0.000112472 -0.003007636 -0.001096378 0.001654521 0.000331255 0.002067479 0.001996744 -0.001994259 0.000769521 0.000838835 0.000949694 -0.001420394 -0.002764995 0.001823210 0.002081961 0.001404386 -0.002595231 -0.000644857 -0.003360897 0.001677835 -0.000798344 0.002758715 0.001774937 0.000871153 0.002388614 -0.000326031 -0.001207488 0.000393441 -0.000692067 0.000075576 -0.000998978 -0.000273814 0.001287146 -0.003195520 -0.000905912 0.001496805 0.000450203 -0.001511283 -0.001360233 0.001242491 0.000327465 -0.000000428 0.000562832 0.002605529 -0.001913690 0.001615598 -0.002113981 -0.000079658 -0.000904368 0.000772718 0.002686769 -0.001191196 0.000268637 -0.000476463 -0.000234899 -0.001017028 0.000157829 0.000922253 -0.001203686 0.002385533 0.000945069 -0.000089818 0.000222684 0.000142021 -0.000190476 0.000363891 0.003494875 0.001584047 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22719278858 -1147.22719307464 -0.000000286066 -1147.22719307408 0.000000000565 -1147.22719307839 -0.000000004311 -1147.22719307842 -0.000000000027 -1147.22719308 5 1.143319924816e+03 -5.611581238777e+03 1.871248279343e+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) PT62545.200S Fri Jul 19 00:09:47 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 -0.805936 0.335491 0.325475 -0.811327 0.432147 -0.779416 0.404834 0.377019 0.374349 -0.780100 0.438976 -0.777014 0.441207 -0.767744 0.397058 0.375072 -0.783800 0.444171 0.335597 -0.730745 0.385526 0.380552 -0.776345 0.376026 0.406983 -0.749709 0.395128 0.370815 -0.727521 0.416480 0.310301 -0.901493 0.435656 0.432677 -0.793946 0.339626 0.419611 -0.740607 0.424068 0.337733 -0.842811 0.430859 0.341968 0.447183 0.435928 -0.00000 -19.13143 -19.12921 -19.12849 -19.12782 -19.12759 -19.12705 -19.12380 -19.12121 -19.11676 -19.11614 -19.11370 -19.11289 -19.11222 -19.11219 -19.11022 -1.03045 -1.02556 -1.02264 -1.01992 -1.01599 -1.01414 -1.01264 -1.00950 -1.00615 -1.00054 -0.99817 -0.99504 -0.99294 -0.99106 -0.98664 -0.54609 -0.54351 -0.53987 -0.53896 -0.53845 -0.53789 -0.53168 -0.53131 -0.52967 -0.52683 -0.52498 -0.52330 -0.52289 -0.51900 -0.51459 -0.44323 -0.43796 -0.43492 -0.42496 -0.42343 -0.40637 -0.40450 -0.40097 -0.39426 -0.39127 -0.38812 -0.38211 -0.37906 -0.37462 -0.36430 -0.33204 -0.32982 -0.32842 -0.32724 -0.32694 -0.32596 -0.32371 -0.32259 -0.32095 -0.31829 -0.31741 -0.31557 -0.31485 -0.31243 -0.31022 -0.00157 0.02596 0.03239 0.03874 0.05796 0.06200 0.06919 0.07292 0.08339 0.09491 0.10130 0.10670 0.10841 0.10872 0.11521 0.11750 0.12259 0.12870 0.13465 0.13746 0.14541 0.15326 0.15744 0.15874 0.16171 0.16610 0.16760 0.17210 0.17594 0.18455 0.18572 0.19016 0.19419 0.19569 0.20095 0.20670 0.21072 0.21492 0.21627 0.22237 0.22601 0.22901 0.22969 0.23565 0.23750 0.24633 0.24669 0.24733 0.25443 0.25678 0.26148 0.26477 0.26605 0.27413 0.27514 0.27661 0.28041 0.28212 0.28305 0.28839 0.29306 0.29371 0.29633 0.29995 0.30183 0.30570 0.30986 0.31432 0.31823 0.31920 0.32306 0.32769 0.34941 0.35384 0.36052 0.37574 0.38673 0.40963 0.41830 0.42811 0.44959 0.45740 0.46831 0.47095 0.48095 0.48669 0.49307 0.50434 0.50943 0.51651 0.52480 0.52817 0.53185 0.54339 0.54820 0.55629 0.56217 0.56522 0.57997 0.58455 0.58545 0.60006 0.60189 0.60422 0.61717 0.62545 0.63294 0.63976 0.64380 0.64705 0.65587 0.66092 0.66687 0.67565 0.68794 0.69319 0.71107 0.71963 0.72715 0.73451 0.93589 0.95047 0.96425 0.96677 0.97367 0.97895 0.98530 0.99820 1.00430 1.00985 1.01434 1.02136 1.02301 1.02975 1.03993 1.04537 1.05190 1.05273 1.05438 1.06355 1.06790 1.06837 1.07567 1.08351 1.08785 1.09253 1.09603 1.09787 1.10389 1.10509 1.11052 1.11676 1.12110 1.12680 1.13102 1.14210 1.14482 1.14969 1.15125 1.15708 1.15928 1.18129 1.18580 1.19607 1.20823 1.24187 1.25395 1.26240 1.27073 1.27284 1.28934 1.29514 1.30363 1.30683 1.31795 1.32794 1.33253 1.33602 1.33824 1.34358 1.35020 1.35428 1.36064 1.36937 1.37190 1.38656 1.39856 1.40100 1.40325 1.40710 1.42595 1.42924 1.43225 1.43669 1.44608 1.45504 1.45970 1.47148 1.47689 1.48789 1.50635 1.51727 1.52043 1.52299 1.53923 1.54058 1.55006 1.55258 1.57555 1.58070 1.58904 1.59987 1.60418 1.61994 1.62981 1.64108 1.64653 1.66249 1.66681 1.67983 1.68096 1.69809 1.71312 1.71951 1.72600 1.73289 1.73875 1.74367 1.75009 1.75782 1.77176 1.78880 1.79081 1.80915 1.81302 1.83350 1.83514 1.84442 1.85754 1.88038 2.01394 2.03263 2.03399 2.03844 2.04858 2.04918 2.05040 2.18226 2.21353 2.22826 2.25562 2.27027 2.27647 2.29360 2.29858 2.30724 2.33106 2.33214 2.34034 2.35560 2.37231 2.37374 2.40043 2.41676 2.42523 2.46418 2.46841 2.48507 2.49719 2.50731 2.54256 2.56790 2.57681 2.58141 2.59346 2.60977 2.62305 2.66485 2.69058 2.69890 2.71367 2.72048 2.72363 2.73020 2.73582 2.74657 2.75409 2.76854 2.77761 2.78327 2.79828 2.80991 2.81709 2.82392 2.83389 2.84589 2.85739 2.86052 2.90094 2.91334 3.06997 3.07312 3.07765 3.08429 3.08802 3.09202 3.09331 3.09847 3.10086 3.10722 3.11009 3.11156 3.11975 3.12459 3.12945 3.13681 3.14125 3.14549 3.15105 3.15485 3.15584 3.16575 3.16962 3.17359 3.17920 3.18465 3.19172 3.20007 3.20290 3.20495 3.28995 3.29376 3.30066 3.30733 3.31567 3.31942 3.32209 3.33352 3.33787 3.34412 3.35069 3.35729 3.36217 3.37945 3.38832 3.69297 3.69621 3.70127 3.70850 3.71960 3.72077 3.73255 3.74119 3.74658 3.75165 3.76098 3.77201 3.78212 3.78580 3.82515 3.90768 3.91236 3.92105 3.92504 3.92826 3.92992 3.93297 3.94185 3.94374 3.94660 3.95282 3.96682 3.97438 3.98338 4.00876 4.99996 5.01717 5.02509 5.02812 5.03437 5.03686 5.04225 5.05001 5.06354 5.06585 5.07187 5.08803 5.09696 5.13589 5.16563 5.36181 5.38093 5.38693 5.40744 5.42455 5.43783 5.44656 5.45824 5.46237 5.46764 5.49601 5.50486 5.53031 5.53437 5.60361 5.66045 5.66605 5.66936 5.67239 5.67293 5.68172 5.68635 5.71400 5.72002 5.73878 5.74590 5.75763 5.76574 5.79350 5.80571 49.87863 49.88436 49.90033 49.90459 49.91036 49.91605 49.91962 49.92743 49.93504 49.93917 49.94639 49.95027 49.96225 49.97790 49.99201 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 -0.795942 0.341519 0.326217 -0.815572 0.421553 -0.780871 0.402769 0.388226 0.378030 -0.774907 0.424645 -0.770237 0.437534 -0.777156 0.391730 0.388590 -0.758283 0.420120 0.337598 -0.742967 0.397728 0.371249 -0.780565 0.379262 0.405321 -0.762448 0.399573 0.383615 -0.736591 0.411209 0.317875 -0.875285 0.421991 0.419332 -0.783368 0.345969 0.410546 -0.737857 0.423344 0.338539 -0.831469 0.415332 0.345455 0.450069 0.428579 -0.00000 1.21142016e+00 1.21266285e+00 -1.20669883e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0791 3.0823 -3.0671 5.3281 -102.2480 -105.8660 -97.2473 9.0056 9.9207 15.3906 -0.4609 -4.0789 4.5398 9.0056 9.9207 15.3906 51.7921 15.3900 -5.7494 8.0687 -40.9568 -12.6601 38.7790 74.2052 -30.9994 40.7155 -3687.6824 -2498.7830 -1653.2544 95.1286 -41.3094 0.4733 282.6206 144.9241 90.4964 -709.6010 -578.9623 -522.5319 -110.2828 11.2629 97.0254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2271931 5.75E-9 6.979E-6 -5.2047292,-11.092075,16.2968043,-0.0943808,-3.791383,-4.2752523 C01 [X(H30O15)] -1.5810958 -1.3756464 -0.0441048 -0.000009407 0.000018902 0.000013061 0.000004597 0.000000224 -0.000002651 -0.000002826 0.000002819 0.000002884 -0.000007941 -0.000008833 0.000000088 0.000005630 -0.000002013 0.000005602 -0.000000597 0.000006852 0.000002046 -0.000008859 0.000007316 0.000000407 -0.000004549 0.000014571 0.000001281 0.000004385 -0.000015751 -0.000009153 -0.000004138 0.000004478 0.000010456 -0.000006357 -0.000004964 0.000007033 0.000005891 -0.000018302 0.000000119 -0.000006943 0.000010936 -0.000013204 0.000005918 -0.000011343 -0.000010422 0.000002858 0.000004126 -0.000004124 -0.000010660 0.000007565 0.000003105 -0.000003524 0.000001990 0.000012533 0.000012647 -0.000003195 -0.000008924 -0.000002987 0.000005045 0.000000372 0.000002213 -0.000006371 -0.000008000 -0.000006635 0.000002080 0.000008920 0.000003448 0.000003261 -0.000002552 0.000007386 0.000002697 -0.000003039 -0.000004635 -0.000000244 0.000002393 -0.000007865 0.000000995 -0.000006443 -0.000001269 0.000001008 -0.000000485 -0.000003429 -0.000002420 -0.000000080 -0.000006875 -0.000004950 0.000001204 0.000001307 0.000004629 -0.000003858 -0.000001804 0.000001773 0.000002325 0.000000122 -0.000003691 -0.000001316 -0.000001600 0.000014531 -0.000000588 0.000008034 -0.000006859 0.000001039 0.000006399 0.000001997 0.000001308 0.000009239 0.000008526 0.000006163 -0.000003667 0.000005965 -0.000004713 0.000009676 -0.000008323 0.000004459 -0.000002019 0.000002601 0.000002285 0.000009718 -0.000013257 -0.000002174 0.000005187 0.000002752 -0.000000312 0.000016063 -0.000012561 0.000004044 -0.000007783 0.000004193 0.000009544 -0.000000350 -0.000006344 -0.000002535 -0.000012361 -0.000011183 -0.000014715 0.000008364 -0.000001227 -0.000003387 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:.0128,-1.4622,2.8624;-3.508,2.7549,-1.1119;1.1922,1.6336,-3.3803;.6289,2.5689,1.7898;.3079,2.8014,.8896;-2.0763,-.2161,-2.1537;-1.1556,-.2764,-1.8192;-.1191,2.1202,2.2314;-2.3849,.6574,-1.8387;-2.7791,2.1692,-.8736;-3.0662,1.6837,-.0597;1.5027,1.5886,-2.4671;1.1046,.7653,-2.0895;-.179,3.1937,-.7874;-1.084,2.8275,-.8637;.3746,2.6706,-1.3993;-2.8969,-1.7927,-.085;-2.6784,-1.2865,-.906;-3.639,-2.3653,-.3161;-.6401,-3.1524,.8564;.0938,-3.1085,.2151;-1.4006,-2.6965,.4379;-3.4462,.631,1.266;-3.3091,-.2561,.8768;-2.7212,.7381,1.9177;3.6285,-1.3193,-.1781;3.8031,-.7367,-.948;3.0283,-.791,.3854;4.0513,.432,-2.3314;3.2001,.9134,-2.414;4.6916,1.1005,-2.0583;1.6778,.0675,1.2719;1.4248,1.0008,1.4545;1.1655,-.4699,1.9125;1.6076,-3.027,-.9119;1.8497,-3.6418,-1.6147;2.4258,-2.522,-.6863;-1.3224,.9499,3.0305;-.8807,.072,3.0519;-1.5929,1.1299,3.9396;.4567,-.5011,-1.1417;.7728,-1.4162,-1.2769;.3265,-1.9515,3.6324;.8046,-.2611,-.2512;-.2369,-2.1345,2.1778; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF394 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:.0128,-1.4622,2.8624;-3.508,2.7549,-1.1119;1.1922,1.6336,-3.3803;.6289,2.5689,1.7898;.3079,2.8014,.8896;-2.0763,-.2161,-2.1537;-1.1556,-.2764,-1.8192;-.1191,2.1202,2.2314;-2.3849,.6574,-1.8387;-2.7791,2.1692,-.8736;-3.0662,1.6837,-.0597;1.5027,1.5886,-2.4671;1.1046,.7653,-2.0895;-.179,3.1937,-.7874;-1.084,2.8275,-.8637;.3746,2.6706,-1.3993;-2.8969,-1.7927,-.085;-2.6784,-1.2865,-.906;-3.639,-2.3653,-.3161;-.6401,-3.1524,.8564;.0938,-3.1085,.2151;-1.4006,-2.6965,.4379;-3.4462,.631,1.266;-3.3091,-.2561,.8768;-2.7212,.7381,1.9177;3.6285,-1.3193,-.1781;3.8031,-.7367,-.948;3.0283,-.791,.3854;4.0513,.432,-2.3314;3.2001,.9134,-2.414;4.6916,1.1005,-2.0583;1.6778,.0675,1.2719;1.4248,1.0008,1.4545;1.1655,-.4699,1.9125;1.6076,-3.027,-.9119;1.8497,-3.6418,-1.6147;2.4258,-2.522,-.6863;-1.3224,.9498,3.0305;-.8807,.072,3.0519;-1.5929,1.1299,3.9396;.4567,-.5011,-1.1417;.7728,-1.4162,-1.2769;.3265,-1.9515,3.6324;.8046,-.2611,-.2512;-.2369,-2.1345,2.1778; Optimization 15-agua/ CONF394 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/CONF394/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 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 17 17 17 17 20 20 20 23 23 25 26 26 26 27 28 29 29 32 32 32 35 35 35 38 38 41 41 34 39 43 45 10 12 5 8 33 14 7 9 18 41 38 10 11 15 23 13 30 41 15 16 18 19 22 24 21 22 45 24 25 38 27 28 37 29 32 30 31 33 34 44 36 37 42 39 40 42 44 1.7932 1.7855 0.9647 0.9915 0.965 0.9656 0.9836 0.9777 1.7901 1.7898 0.9815 0.9784 1.7508 1.7632 1.8591 1.8364 0.9903 1.8185 1.7349 0.9893 1.8276 1.7094 0.9793 0.977 0.9889 0.9654 1.8246 1.8591 0.9756 0.9805 1.716 0.9784 0.9808 1.7999 0.9812 0.9782 1.7752 1.8279 1.8295 0.9813 0.9652 0.9841 0.9806 1.7861 0.9646 0.9876 1.8507 0.983 0.9654 0.9775 0.9857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 34 34 34 39 39 43 5 5 8 7 7 9 2 2 2 9 9 11 3 3 13 5 5 15 18 18 18 19 19 22 21 21 22 11 11 24 27 27 28 27 27 30 28 28 28 33 33 34 36 36 37 8 8 8 25 25 39 7 7 7 13 13 42 35 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 42 39 43 45 43 45 45 8 33 33 9 18 18 9 11 15 11 15 15 13 30 30 15 16 16 19 22 24 22 24 24 22 45 45 24 25 25 28 37 37 30 31 31 33 34 44 34 44 44 37 42 42 25 39 40 39 40 40 13 42 44 42 44 44 41 84.3995 119.6327 99.8619 120.9168 121.9994 106.806 105.7901 100.4183 91.3056 103.9455 92.4158 102.0025 122.1485 106.3551 119.0609 95.1955 95.7844 116.308 105.6845 110.0842 93.1649 104.0293 108.3826 105.9399 105.9409 108.0768 93.1756 113.907 116.335 116.2943 106.3765 107.6269 103.6001 102.4449 106.2349 105.0521 103.9126 107.3507 96.6139 105.0417 108.5868 105.0344 136.4434 116.4282 82.0264 105.3249 101.95 101.5869 106.5224 121.6187 88.4924 108.1367 106.3045 117.9477 104.9294 112.7307 105.7821 92.24 111.2125 129.709 119.6182 100.7622 103.8141 158.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 4 6 10 12 10 6 17 17 23 26 26 12 4 1 26 1 32 1 4 6 4 6 10 12 10 6 17 17 23 26 26 12 4 1 26 1 32 1 5 7 8 9 11 13 15 18 22 24 25 27 28 30 33 34 37 39 44 45 5 7 8 9 11 13 15 18 22 24 25 27 28 30 33 34 37 39 44 45 14 41 38 10 23 41 14 17 20 23 38 29 32 29 32 32 35 38 41 20 14 41 38 10 23 41 14 17 20 23 38 29 32 29 32 32 35 38 41 20 17 14 2 1 4 2 1 4 3 1 3 2 3 1 3 2 1 3 11 2 17 14 2 1 4 2 1 4 3 1 3 2 3 1 3 2 1 3 11 2 -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 -2 180.7506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2767 185.2266 166.3628 179.3001 177.2548 177.918 168.7696 184.8146 180.9063 176.5404 176.6962 175.2261 173.0915 180.1254 171.7376 170.3039 171.885 188.876 174.7147 183.4559 176.4746 169.1484 179.6403 188.4616 191.0638 183.6914 181.3689 172.6803 170.3904 180.0005 177.9099 171.4486 175.0741 191.5548 185.504 170.8483 180.5329 178.5494 175.8218 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 34 34 39 39 43 43 39 39 39 43 43 43 45 45 45 34 34 34 43 43 43 45 45 45 8 8 33 33 5 5 5 8 8 8 5 5 5 33 33 33 7 7 7 18 18 18 7 7 7 9 9 9 9 9 9 18 18 18 2 2 9 9 11 11 2 2 9 9 15 15 3 3 13 13 3 3 3 30 30 30 18 18 19 19 24 24 18 18 19 19 22 22 11 11 11 24 24 24 28 28 37 37 27 27 27 37 37 37 27 27 28 28 28 28 28 33 33 33 34 34 34 36 37 7 13 44 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 41 41 41 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 14 14 14 14 32 32 32 32 32 32 38 38 38 38 38 38 10 10 10 10 10 10 17 17 17 17 17 17 41 41 41 41 41 41 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 29 29 29 29 32 32 32 32 32 32 35 35 35 35 41 41 41 41 41 41 41 41 41 42 42 42 42 42 21 22 21 22 21 22 28 33 44 28 33 44 28 33 44 8 25 40 8 25 40 8 25 40 15 16 15 16 28 34 44 28 34 44 25 39 40 25 39 40 2 11 15 2 11 15 19 22 24 19 22 24 13 42 44 13 42 44 5 16 5 16 5 16 24 25 24 25 24 25 27 31 27 31 7 42 44 7 42 44 21 45 21 45 21 45 11 25 11 25 11 25 8 39 40 8 39 40 30 31 30 31 33 34 44 33 34 44 36 42 36 42 7 13 42 7 13 42 7 13 42 41 41 35 35 35 21.7904 -89.5361 108.8672 -2.4593 -103.16 145.5135 -174.6694 13.1252 -90.8483 62.474 -109.7314 146.295 -53.1358 134.6588 30.6853 -6.0203 106.3027 -132.5325 114.3102 -133.3668 -12.202 -102.7337 9.5893 130.7541 -2.4173 -114.7686 91.7625 -20.5887 67.919 -122.926 -19.5436 173.5456 -17.2994 86.083 -1.2195 109.6226 -133.8683 -100.0943 10.7478 127.2569 160.5391 -87.5474 29.0113 -106.1713 5.7422 122.3009 -146.9569 -22.2465 94.7208 108.9935 -126.2961 -9.3288 -66.6345 169.7939 40.7225 -168.9467 67.4818 -61.5896 123.4674 -122.5633 -103.6656 10.3038 -4.6674 109.3019 122.7795 -128.3618 -1.8865 106.9722 -98.3074 10.5513 -134.0107 112.0125 -27.0918 -141.0686 -41.7904 76.3419 -172.5575 -155.1198 -36.9875 74.1131 -8.878 104.2495 110.5215 -136.3509 -112.2258 0.9017 -1.3023 -110.169 -109.4941 141.6392 109.0163 0.1495 -2.4382 -115.0651 129.824 104.7603 -7.8666 -122.9775 -33.2399 78.076 67.5861 178.902 -32.2255 161.0212 63.3655 -140.2736 52.9731 -44.6826 65.9721 -54.7194 171.2268 50.5353 176.9947 -79.9388 42.5624 -47.6032 55.4633 177.9645 62.1703 165.2368 -72.2621 -161.1553 -52.6206 -141.3971 113.0054 1.8449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00049 0.00067 0.00077 0.00095 0.00113 0.00130 0.00145 0.00164 0.00171 0.00179 0.00198 0.00241 0.00252 0.00272 0.00296 0.00308 0.00318 0.00334 0.00342 0.00366 0.00409 0.00448 0.00460 0.00483 0.00500 0.00521 0.00535 0.00596 0.00618 0.00634 0.00650 0.00673 0.00701 0.00719 0.00749 0.00788 0.00801 0.00823 0.00841 0.00874 0.00902 0.00919 0.00953 0.00979 0.00999 0.01026 0.01063 0.01083 0.01095 0.01139 0.01144 0.01179 0.01227 0.01236 0.01249 0.01301 0.01333 0.01378 0.01389 0.01398 0.01426 0.01453 0.01494 0.01510 0.01536 0.01563 0.01609 0.01662 0.01717 0.01755 0.01812 0.01842 0.01898 0.02012 0.02089 0.02181 0.02296 0.02549 0.03016 0.03433 0.03790 0.03879 0.04008 0.04219 0.04285 0.04424 0.04482 0.04629 0.04726 0.04997 0.05460 0.06033 0.06234 0.06624 0.07353 0.07801 0.10098 0.16732 0.32670 0.36217 0.37742 0.38441 0.41303 0.42372 0.42717 0.43149 0.43580 0.44171 0.44521 0.44694 0.45046 0.45166 0.45821 0.46020 0.46259 0.46316 0.46653 0.47109 0.47500 0.47778 0.48104 0.52516 0.52574 0.52602 0.52625 0.52726 0.52794 0.52889 Angle between quadratic step and forces= 66.94 degrees. 1 2 3 0.00095518 0.00000151 0.00000000 0.00000108 0.00000024 0.00000024 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 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 3.38868 3.37402 1.82305 1.87362 1.82350 1.82474 1.85869 1.84757 3.38289 3.38218 1.85473 1.84899 3.30849 3.33201 3.51326 3.47027 1.87132 3.43649 3.27847 1.86954 3.45360 3.23034 1.85052 1.84620 1.86878 1.82426 3.44792 3.51317 1.84363 1.85292 3.24274 1.84890 1.85350 3.40134 1.85413 1.84852 3.35458 3.45423 3.45722 1.85447 1.82387 1.85968 1.85307 3.37525 1.82288 1.86628 3.49735 1.85757 1.82443 1.84722 1.86277 1.47305 2.08798 1.74292 2.11040 2.12929 1.86412 1.84639 1.75263 1.59358 1.81419 1.61296 1.78028 2.13189 1.85625 2.07800 1.66147 1.67175 2.02996 1.84454 1.92133 1.62603 1.81565 1.89163 1.84900 1.84902 1.88630 1.62622 1.98805 2.03043 2.02972 1.85662 1.87844 1.80816 1.78800 1.85415 1.83351 1.81362 1.87362 1.68623 1.83332 1.89520 1.83320 2.38139 2.03206 1.43163 1.83827 1.77936 1.77303 1.85917 2.12265 1.54448 1.88734 1.85536 2.05858 1.83136 1.96752 1.84625 1.60989 1.94103 2.26385 2.08773 1.75863 1.81190 2.77448 3.15469 3.19878 3.23281 2.90358 3.12938 3.09368 3.10526 2.94558 3.22562 3.15741 3.08121 3.08393 3.05827 3.02102 3.14378 2.99739 2.97236 2.99996 3.29651 3.04935 3.20191 3.08006 2.95220 3.13532 3.28927 3.33469 3.20602 3.16548 3.01384 2.97387 3.14160 3.10511 2.99234 3.05562 3.34326 3.23766 2.98186 3.15089 3.11628 3.06867 0.38031 -1.56270 1.90009 -0.04292 -1.80048 2.53969 -3.04856 0.22908 -1.58560 1.09038 -1.91518 2.55333 -0.92739 2.35024 0.53556 -0.10507 1.85533 -2.31313 1.99509 -2.32769 -0.21297 -1.79304 0.16737 2.28209 -0.04219 -2.00309 1.60156 -0.35934 1.18541 -2.14546 -0.34110 3.02894 -0.30193 1.50243 -0.02128 1.91328 -2.33644 -1.74698 0.18758 2.22105 2.80194 -1.52799 0.50634 -1.85304 0.10022 2.13455 -2.56488 -0.38827 1.65319 1.90230 -2.20428 -0.16282 -1.16299 2.96346 0.71074 -2.94868 1.17778 -1.07494 2.15491 -2.13913 -1.80931 0.17983 -0.08146 1.90768 2.14291 -2.24034 -0.03293 1.86702 -1.71579 0.18415 -2.33893 1.95499 -0.47284 -2.46211 -0.72938 1.33242 -3.01170 -2.70735 -0.64555 1.29352 -0.15495 1.81950 1.92896 -2.37977 -1.95871 0.01574 -0.02273 -1.92281 -1.91103 2.47207 1.90269 0.00261 -0.04255 -2.00827 2.26586 1.82841 -0.13730 -2.14636 -0.58015 1.36268 1.17960 3.12243 -0.56244 2.81035 1.10594 -2.44824 0.92456 -0.77986 1.15143 -0.95503 2.98847 0.88201 3.08914 -1.39519 0.74285 -0.83083 0.96802 3.10607 1.08508 2.88393 -1.26121 -2.81269 -0.91840 -2.46785 1.97232 0.03220 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 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2.96201 0.70786 -2.94956 1.17693 -1.07722 2.15469 -2.13855 -1.81075 0.17920 -0.08295 1.90699 2.14320 -2.24026 -0.03295 1.86677 -1.71419 0.18553 -2.33958 1.95451 -0.47318 -2.46227 -0.72910 1.33372 -3.01039 -2.70822 -0.64539 1.29368 -0.15472 1.81923 1.92929 -2.37994 -1.95943 0.01452 -0.02260 -1.92239 -1.91097 2.47243 1.90317 0.00339 -0.04233 -2.00815 2.26540 1.82818 -0.13764 -2.14727 -0.57987 1.36297 1.17994 3.12277 -0.56306 2.80985 1.10570 -2.44862 0.92429 -0.77986 1.14764 -0.95556 2.98468 0.88149 3.09196 -1.39511 0.74321 -0.82776 0.96835 3.10668 1.08816 2.88427 -1.26059 -2.80997 -0.91599 -2.47111 1.97023 0.02975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003486 0.000956 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.525557e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1449.8188880908 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) -0.0481292239 PCM SMD-Coulomb. 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2.341885 5.198358 4.779480 5.402267 4.554290 5.835476 5.620411 6.300886 6.738138 1.827569 2.125652 4.389061 4.941746 3.478658 7.065456 6.455301 7.869167 6.478638 5.721604 6.506240 7.602350 7.386950 7.338642 3.188648 2.288080 3.281840 0.981344 0.000000 7.257501 8.418204 3.778594 5.785190 5.549771 6.895436 6.011840 6.525591 7.093733 7.639165 8.032253 3.251821 3.602729 5.451502 6.145459 4.640683 8.357583 7.832136 9.189371 7.416771 6.635012 7.600177 8.803115 8.629367 8.419512 3.243551 2.323224 3.509316 0.965150 1.544645 0.000000 2.764361 6.308509 4.932722 2.761379 3.081762 5.090056 4.207288 2.891887 5.150674 5.374430 5.185587 4.040365 3.480652 4.178697 4.450358 3.950909 5.121443 5.054999 6.058715 3.989034 3.703108 4.220376 5.154908 5.012979 4.496354 2.798444 3.176777 1.829481 4.330198 4.076626 4.608721 0.000000 3.169002 5.830627 4.881585 1.790147 2.192910 5.172833 4.359707 2.059190 5.047513 4.945558 4.788346 3.966153 3.566267 3.522356 3.873598 3.469169 5.371348 5.257435 6.333086 4.676592 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4.817913 5.546382 4.703336 5.581674 4.792769 0.964624 0.000000 4.420350 7.952218 5.103797 5.939479 5.942114 5.266882 4.376393 6.044857 5.880456 7.009570 6.945689 4.573874 3.810683 6.282094 6.400595 5.628411 5.405979 5.256213 6.078097 3.489557 2.568039 3.991985 6.945092 6.361392 6.625768 1.775166 2.269962 2.123226 3.751618 3.922547 4.487604 3.331673 4.242153 3.543118 0.987591 1.564509 0.000000 2.762053 5.019444 6.920192 2.822859 3.266448 5.366925 5.005119 1.859136 4.992390 4.341809 3.623366 6.213903 5.669148 4.573703 4.329792 5.046148 4.439285 4.726123 5.249438 4.692570 5.138343 4.474743 2.779583 3.168598 1.799910 6.321054 6.704001 5.381079 7.608872 7.077904 7.879470 3.587766 3.167581 3.074907 6.320078 7.261127 6.318060 0.000000 1.785452 5.607020 6.936056 3.179101 3.679446 5.348942 4.891304 2.334257 5.150141 4.838657 4.129935 6.199992 5.554875 4.997802 4.792308 5.304861 4.169248 4.554394 4.989213 3.908234 4.371816 3.842871 3.175608 3.276639 2.262205 5.718510 6.212161 4.809928 7.309866 6.872894 7.630311 3.116718 2.954626 2.403858 5.613152 6.559332 5.624602 0.982984 0.000000 3.233842 5.641477 7.848025 3.410138 3.963512 6.258928 5.944168 2.463917 5.851498 5.065060 4.297904 7.130133 6.615145 5.348183 5.119804 5.894770 5.142002 5.522478 5.874909 5.362085 5.889115 5.190414 3.291270 3.774615 2.348334 7.086426 7.515970 6.138258 8.465800 7.961645 8.687335 4.352292 3.911390 3.778511 7.145712 8.091478 7.133458 0.965447 1.553889 0.000000 4.141675 5.130451 3.179539 4.248292 3.880102 2.742558 1.763224 4.310504 3.146841 4.203904 4.284212 2.686567 1.709421 3.765788 3.678395 3.183184 3.745825 3.240560 4.575036 3.496331 2.961572 3.280893 4.723476 4.279657 4.581936 3.414428 3.360266 3.004858 3.899660 3.338570 4.619483 2.764031 3.151725 3.135506 2.785274 3.468203 2.858136 4.762091 4.438825 5.716698 0.000000 4.208798 5.979163 3.728421 5.030511 4.764271 3.213471 2.304722 5.060612 3.819183 5.062942 5.082143 3.313247 2.351443 4.732460 4.650479 4.107900 3.876718 3.473486 4.613839 3.092211 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0.3112638 0.2423558 0.2112374 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= 1.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22719307845 -1147.22719308 1 1.143319905148e+03 -5.611581262586e+03 1.871248322819e+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. 13761 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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= 6.59D+01 1.31D+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= 1.88D+00 1.29D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.08D-02 1.10D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.23D-05 5.59D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.20D-08 1.64D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.57D-11 5.00D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.10D-14 2.01D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.38D-15 3.35D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 8.63D-15 7.05D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 8.85D-15 6.97D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.91D-15 3.84D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 7.05D-15 5.64D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 4.62D-15 4.90D-09. 2 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 1.90D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 773 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.466 -0.293 171.454 1.068 0.656 166.080 156.396 -0.627 158.339 1.168 0.542 154.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18624.200S Fri Jul 19 00:30:10 2024 -19.13143 -19.12921 -19.12849 -19.12782 -19.12758 -19.12705 -19.12380 -19.12121 -19.11677 -19.11614 -19.11370 -19.11289 -19.11222 -19.11219 -19.11022 -1.03045 -1.02556 -1.02264 -1.01992 -1.01599 -1.01414 -1.01264 -1.00950 -1.00615 -1.00054 -0.99817 -0.99504 -0.99294 -0.99106 -0.98664 -0.54609 -0.54351 -0.53987 -0.53896 -0.53845 -0.53789 -0.53168 -0.53131 -0.52967 -0.52683 -0.52498 -0.52330 -0.52289 -0.51900 -0.51459 -0.44323 -0.43796 -0.43492 -0.42496 -0.42343 -0.40637 -0.40450 -0.40097 -0.39426 -0.39127 -0.38812 -0.38211 -0.37906 -0.37462 -0.36430 -0.33204 -0.32982 -0.32842 -0.32724 -0.32694 -0.32596 -0.32371 -0.32259 -0.32095 -0.31829 -0.31741 -0.31557 -0.31485 -0.31243 -0.31022 -0.00157 0.02596 0.03239 0.03874 0.05796 0.06200 0.06919 0.07292 0.08339 0.09491 0.10130 0.10670 0.10841 0.10872 0.11521 0.11750 0.12259 0.12870 0.13465 0.13746 0.14541 0.15326 0.15744 0.15874 0.16171 0.16610 0.16760 0.17210 0.17594 0.18455 0.18572 0.19016 0.19419 0.19569 0.20095 0.20670 0.21072 0.21492 0.21627 0.22237 0.22601 0.22901 0.22969 0.23565 0.23750 0.24633 0.24669 0.24733 0.25443 0.25678 0.26148 0.26477 0.26605 0.27413 0.27514 0.27661 0.28041 0.28212 0.28305 0.28839 0.29306 0.29371 0.29633 0.29995 0.30183 0.30570 0.30986 0.31432 0.31823 0.31920 0.32306 0.32769 0.34941 0.35384 0.36052 0.37574 0.38673 0.40963 0.41830 0.42811 0.44959 0.45740 0.46831 0.47095 0.48095 0.48669 0.49307 0.50434 0.50943 0.51651 0.52480 0.52817 0.53185 0.54339 0.54820 0.55629 0.56217 0.56522 0.57997 0.58455 0.58545 0.60006 0.60189 0.60422 0.61717 0.62545 0.63294 0.63976 0.64380 0.64705 0.65587 0.66092 0.66687 0.67565 0.68794 0.69319 0.71107 0.71963 0.72715 0.73451 0.93589 0.95047 0.96425 0.96677 0.97367 0.97895 0.98530 0.99820 1.00430 1.00985 1.01434 1.02136 1.02301 1.02975 1.03993 1.04537 1.05190 1.05273 1.05438 1.06355 1.06790 1.06837 1.07567 1.08351 1.08785 1.09253 1.09603 1.09787 1.10389 1.10509 1.11052 1.11676 1.12110 1.12680 1.13102 1.14210 1.14482 1.14969 1.15125 1.15708 1.15928 1.18129 1.18580 1.19607 1.20823 1.24187 1.25395 1.26240 1.27073 1.27284 1.28934 1.29514 1.30363 1.30683 1.31795 1.32794 1.33253 1.33602 1.33824 1.34358 1.35020 1.35428 1.36064 1.36937 1.37190 1.38656 1.39856 1.40100 1.40325 1.40710 1.42595 1.42924 1.43225 1.43669 1.44608 1.45504 1.45970 1.47148 1.47689 1.48789 1.50635 1.51727 1.52043 1.52299 1.53923 1.54058 1.55006 1.55258 1.57555 1.58070 1.58904 1.59987 1.60418 1.61994 1.62981 1.64108 1.64653 1.66249 1.66681 1.67983 1.68096 1.69809 1.71312 1.71951 1.72600 1.73289 1.73875 1.74367 1.75010 1.75782 1.77176 1.78880 1.79081 1.80915 1.81302 1.83350 1.83514 1.84442 1.85754 1.88038 2.01394 2.03263 2.03399 2.03844 2.04858 2.04918 2.05040 2.18226 2.21353 2.22826 2.25562 2.27027 2.27647 2.29360 2.29858 2.30724 2.33106 2.33214 2.34034 2.35560 2.37231 2.37374 2.40043 2.41676 2.42523 2.46418 2.46841 2.48507 2.49719 2.50731 2.54256 2.56790 2.57681 2.58141 2.59346 2.60977 2.62305 2.66485 2.69058 2.69890 2.71367 2.72048 2.72363 2.73020 2.73582 2.74657 2.75409 2.76854 2.77761 2.78327 2.79828 2.80991 2.81709 2.82392 2.83389 2.84589 2.85739 2.86052 2.90094 2.91334 3.06997 3.07312 3.07765 3.08429 3.08802 3.09202 3.09331 3.09847 3.10086 3.10722 3.11009 3.11156 3.11975 3.12459 3.12945 3.13681 3.14125 3.14549 3.15105 3.15485 3.15584 3.16575 3.16962 3.17359 3.17920 3.18465 3.19172 3.20007 3.20290 3.20495 3.28995 3.29376 3.30066 3.30733 3.31567 3.31942 3.32209 3.33352 3.33787 3.34412 3.35069 3.35729 3.36217 3.37945 3.38832 3.69297 3.69621 3.70127 3.70850 3.71960 3.72077 3.73255 3.74119 3.74658 3.75165 3.76099 3.77201 3.78212 3.78580 3.82515 3.90768 3.91236 3.92105 3.92504 3.92826 3.92992 3.93297 3.94185 3.94374 3.94660 3.95282 3.96682 3.97438 3.98339 4.00876 4.99996 5.01717 5.02509 5.02812 5.03437 5.03686 5.04225 5.05001 5.06354 5.06585 5.07187 5.08803 5.09696 5.13589 5.16563 5.36181 5.38093 5.38693 5.40744 5.42455 5.43783 5.44656 5.45824 5.46237 5.46764 5.49601 5.50486 5.53031 5.53437 5.60361 5.66045 5.66605 5.66936 5.67239 5.67293 5.68172 5.68635 5.71400 5.72002 5.73878 5.74590 5.75763 5.76574 5.79350 5.80571 49.87863 49.88437 49.90034 49.90459 49.91036 49.91605 49.91962 49.92743 49.93504 49.93917 49.94639 49.95027 49.96225 49.97790 49.99201 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 -0.795942 0.341518 0.326217 -0.815572 0.421553 -0.780871 0.402769 0.388226 0.378030 -0.774907 0.424645 -0.770237 0.437534 -0.777157 0.391730 0.388591 -0.758282 0.420119 0.337597 -0.742968 0.397728 0.371249 -0.780565 0.379262 0.405322 -0.762448 0.399573 0.383615 -0.736591 0.411209 0.317875 -0.875285 0.421991 0.419332 -0.783367 0.345968 0.410545 -0.737857 0.423344 0.338539 -0.831469 0.415332 0.345455 0.450069 0.428579 -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 -0.021908 -0.005793 -0.000072 -0.008744 -0.006486 0.003164 -0.000565 0.026010 0.004018 0.020740 -0.007507 -0.033962 -0.026854 0.024026 0.033932 0.00000 1.21142026e+00 1.21266370e+00 -1.20669869e+00 1.69465749e+02 -2.92946363e-01 1.71453706e+02 1.06789465e+00 6.55587458e-01 1.66080299e+02 -11.1760 -4.5729 -0.0006 0.0006 0.0011 5.4543 26.5850 36.9826 42.1907 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 25.9733 36.7682 42.0564 42.8861 48.3778 51.8637 55.7256 57.2319 63.2939 65.2810 70.7510 73.0936 77.9741 83.4980 92.3181 100.2093 136.5243 145.6314 153.6497 159.9760 163.9173 179.5134 181.6296 187.2047 193.7689 197.8148 200.3504 200.5895 205.7423 216.3754 224.3968 229.1966 233.9022 237.1924 240.9420 248.8010 251.1599 256.8648 260.1245 275.9033 278.4591 284.5472 290.1568 299.1592 317.5680 331.7066 405.9951 416.9794 425.8740 437.1615 439.3382 468.8879 481.0661 521.5260 528.8477 536.8542 552.2102 559.1098 567.9968 580.6130 594.4455 607.4670 610.6584 620.3096 637.4604 657.8566 675.5462 683.1466 691.3087 699.9044 702.4212 706.1509 715.4837 722.9773 738.4807 739.4916 781.1276 796.2942 813.4979 836.3499 840.6946 874.7127 879.3676 907.2941 1598.9587 1606.3834 1607.2745 1612.9164 1613.8758 1615.4873 1619.1883 1622.7874 1627.8734 1636.0167 1644.3646 1646.8659 1648.1026 1656.2795 1678.1942 3241.2304 3267.9285 3284.6853 3293.3484 3325.3735 3352.6687 3389.5716 3430.6164 3431.8093 3454.9463 3474.2739 3479.0897 3485.5975 3494.4737 3499.3957 3504.9307 3537.1580 3543.5779 3556.3320 3559.0547 3560.8379 3573.4089 3611.3295 3822.3527 3826.5674 3827.1268 3827.6411 3831.6538 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Gaussian 16 19-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/CONF394/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/ CONF394 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 1449.8188880908 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) -0.0481292239 PCM SMD-Coulomb. 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6.865330 4.798116 5.130247 5.081903 4.502495 4.256686 5.342373 5.856263 5.252586 6.201754 5.330878 6.097950 5.881258 6.021424 3.508961 4.023654 4.224610 1.715986 2.215927 2.167331 4.333553 3.828813 3.806716 4.599517 5.295787 3.959684 6.731091 6.495094 7.259362 3.055317 3.621394 2.192637 3.707425 4.583550 3.929767 3.379138 2.459065 3.949596 3.763984 3.670201 1.570610 3.239448 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:.8113,2.5257,1.8016;3.2426,-3.0086,-1.2701;-2.0771,-2.893,-1.6972;.4958,-1.5762,2.7264;.4948,-2.1688,1.9413;1.0724,-.7347,-2.7128;.3431,-.5295,-2.0888;1.2719,-.9916,2.6175;1.6107,-1.3983,-2.2363;2.5695,-2.3691,-1.0072;3.055,-1.5897,-.6364;-2.0316,-2.4651,-.8327;-1.6595,-1.5638,-.9996;.3845,-3.2344,.5076;1.1264,-2.9439,-.0617;-.4318,-3.0107,.0196;2.3349,1.5561,-1.9402;1.9129,.7543,-2.3364;2.8375,1.9705,-2.6526;.3986,3.2098,-.7807;-.5029,2.9085,-1.0005;1.0134,2.612,-1.2563;3.7239,-.0818,-.0991;3.3129,.5612,-.7114;3.3176,.1026,.7743;-3.5983,1.1581,.7897;-3.9491,.3079,.4479;-2.7564,.9088,1.2209;-4.4999,-1.331,-.1452;-3.6741,-1.8118,-.3687;-4.8785,-1.816,.5985;-1.0555,.4876,1.7467;-.6073,-.2854,2.159;-.436,1.2387,1.863;-2.2918,2.3776,-1.2947;-2.8711,2.6429,-2.0189;-2.8769,2.023,-.5825;2.4814,.3931,2.3415;1.9445,1.2035,2.1957;3.0933,.6086,3.0565;-.919,-.0235,-.9663;-1.4046,.7535,-1.3069;.73,3.2965,2.376;-.8706,.1365,.0052;.6797,2.8455,.8724; 0.3112638 0.2423558 0.2112374 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= 1.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22719307841 -1147.22719308 1 1.143319933475e+03 -5.611581268496e+03 1.871248300403e+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. PT248.700S Fri Jul 19 00:30:28 2024 -19.13143 -19.12921 -19.12849 -19.12782 -19.12759 -19.12705 -19.12380 -19.12121 -19.11676 -19.11614 -19.11370 -19.11289 -19.11222 -19.11219 -19.11022 -1.03045 -1.02556 -1.02264 -1.01992 -1.01599 -1.01414 -1.01264 -1.00950 -1.00615 -1.00054 -0.99817 -0.99504 -0.99294 -0.99106 -0.98664 -0.54609 -0.54351 -0.53987 -0.53896 -0.53845 -0.53789 -0.53168 -0.53131 -0.52967 -0.52683 -0.52498 -0.52330 -0.52289 -0.51900 -0.51459 -0.44323 -0.43796 -0.43492 -0.42496 -0.42343 -0.40637 -0.40450 -0.40098 -0.39426 -0.39127 -0.38812 -0.38211 -0.37906 -0.37462 -0.36430 -0.33204 -0.32982 -0.32842 -0.32724 -0.32694 -0.32596 -0.32371 -0.32259 -0.32095 -0.31829 -0.31741 -0.31557 -0.31485 -0.31243 -0.31022 -0.00157 0.02596 0.03239 0.03874 0.05796 0.06200 0.06919 0.07292 0.08339 0.09491 0.10130 0.10670 0.10841 0.10872 0.11521 0.11750 0.12259 0.12870 0.13465 0.13746 0.14541 0.15326 0.15744 0.15874 0.16171 0.16610 0.16760 0.17210 0.17594 0.18455 0.18572 0.19016 0.19419 0.19569 0.20095 0.20670 0.21072 0.21492 0.21627 0.22237 0.22601 0.22901 0.22969 0.23565 0.23750 0.24633 0.24669 0.24733 0.25443 0.25678 0.26148 0.26477 0.26605 0.27413 0.27514 0.27661 0.28040 0.28212 0.28305 0.28839 0.29306 0.29371 0.29633 0.29995 0.30183 0.30570 0.30986 0.31432 0.31823 0.31920 0.32306 0.32769 0.34941 0.35384 0.36052 0.37574 0.38673 0.40963 0.41830 0.42811 0.44959 0.45740 0.46831 0.47095 0.48095 0.48669 0.49307 0.50434 0.50943 0.51651 0.52480 0.52817 0.53185 0.54339 0.54820 0.55629 0.56217 0.56522 0.57997 0.58455 0.58545 0.60006 0.60189 0.60422 0.61717 0.62545 0.63294 0.63976 0.64380 0.64705 0.65587 0.66092 0.66687 0.67565 0.68794 0.69319 0.71107 0.71963 0.72715 0.73451 0.93589 0.95047 0.96425 0.96677 0.97367 0.97895 0.98530 0.99820 1.00430 1.00985 1.01434 1.02136 1.02301 1.02975 1.03993 1.04537 1.05190 1.05273 1.05438 1.06355 1.06790 1.06837 1.07567 1.08351 1.08785 1.09253 1.09603 1.09787 1.10389 1.10509 1.11052 1.11676 1.12110 1.12680 1.13102 1.14210 1.14482 1.14969 1.15125 1.15708 1.15928 1.18129 1.18580 1.19607 1.20823 1.24187 1.25395 1.26240 1.27073 1.27284 1.28934 1.29514 1.30363 1.30683 1.31795 1.32794 1.33253 1.33602 1.33824 1.34358 1.35020 1.35428 1.36064 1.36937 1.37190 1.38656 1.39856 1.40100 1.40325 1.40710 1.42595 1.42924 1.43225 1.43669 1.44608 1.45504 1.45970 1.47148 1.47689 1.48789 1.50635 1.51727 1.52043 1.52299 1.53923 1.54058 1.55006 1.55258 1.57555 1.58070 1.58904 1.59987 1.60418 1.61994 1.62981 1.64108 1.64653 1.66249 1.66681 1.67983 1.68096 1.69809 1.71312 1.71951 1.72600 1.73289 1.73875 1.74367 1.75009 1.75782 1.77176 1.78880 1.79081 1.80915 1.81302 1.83350 1.83514 1.84442 1.85754 1.88038 2.01394 2.03263 2.03399 2.03844 2.04858 2.04918 2.05040 2.18226 2.21353 2.22826 2.25562 2.27027 2.27647 2.29360 2.29858 2.30724 2.33106 2.33214 2.34034 2.35560 2.37231 2.37374 2.40043 2.41676 2.42523 2.46418 2.46841 2.48507 2.49719 2.50731 2.54256 2.56790 2.57681 2.58141 2.59346 2.60977 2.62305 2.66485 2.69058 2.69890 2.71367 2.72048 2.72363 2.73020 2.73582 2.74657 2.75409 2.76854 2.77761 2.78327 2.79828 2.80991 2.81709 2.82392 2.83389 2.84589 2.85739 2.86052 2.90094 2.91334 3.06997 3.07312 3.07765 3.08429 3.08802 3.09202 3.09331 3.09847 3.10086 3.10722 3.11009 3.11156 3.11975 3.12459 3.12945 3.13681 3.14125 3.14549 3.15105 3.15485 3.15584 3.16575 3.16962 3.17359 3.17920 3.18465 3.19172 3.20007 3.20290 3.20495 3.28995 3.29376 3.30066 3.30733 3.31567 3.31942 3.32209 3.33352 3.33787 3.34412 3.35069 3.35729 3.36217 3.37945 3.38832 3.69297 3.69621 3.70127 3.70850 3.71960 3.72077 3.73255 3.74119 3.74658 3.75165 3.76098 3.77201 3.78212 3.78580 3.82515 3.90768 3.91236 3.92105 3.92504 3.92826 3.92992 3.93297 3.94185 3.94374 3.94660 3.95282 3.96682 3.97438 3.98338 4.00876 4.99996 5.01718 5.02509 5.02812 5.03437 5.03686 5.04225 5.05001 5.06354 5.06585 5.07187 5.08803 5.09696 5.13589 5.16563 5.36181 5.38093 5.38693 5.40744 5.42455 5.43783 5.44656 5.45824 5.46237 5.46764 5.49601 5.50486 5.53031 5.53437 5.60361 5.66045 5.66605 5.66936 5.67239 5.67293 5.68172 5.68635 5.71400 5.72002 5.73878 5.74590 5.75763 5.76574 5.79350 5.80571 49.87863 49.88436 49.90033 49.90459 49.91036 49.91605 49.91962 49.92743 49.93504 49.93917 49.94639 49.95027 49.96225 49.97790 49.99201 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 -0.795942 0.341519 0.326217 -0.815572 0.421553 -0.780871 0.402769 0.388226 0.378030 -0.774908 0.424645 -0.770237 0.437534 -0.777155 0.391730 0.388590 -0.758283 0.420120 0.337598 -0.742967 0.397728 0.371249 -0.780564 0.379262 0.405321 -0.762448 0.399573 0.383615 -0.736591 0.411209 0.317874 -0.875285 0.421991 0.419332 -0.783369 0.345969 0.410546 -0.737857 0.423344 0.338539 -0.831470 0.415332 0.345455 0.450069 0.428579 -0.00000 3.0791 3.0823 -3.0671 5.3281 -102.2480 -105.8659 -97.2473 9.0056 9.9207 15.3906 -0.4609 -4.0789 4.5398 9.0056 9.9207 15.3906 51.7921 15.3900 -5.7494 8.0687 -40.9567 -12.6601 38.7790 74.2052 -30.9994 40.7155 -3687.6822 -2498.7828 -1653.2542 95.1284 -41.3094 0.4733 282.6206 144.9240 90.4964 -709.6009 -578.9623 -522.5318 -110.2829 11.2629 97.0253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Wavefunction 15-agua/ CONF394water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271931 RMSD=5.406e-09 Dipole=-1.5810959,-1.3756461,-0.0441046 Quadrupole=-5.2047285,-11.0920692,16.2967977,-0.0943842,-3.7913841,-4.2752514 PG=C01 [X(H30O15)] 0 0.0128014011 -1.4621904023 2.8624300226 0 -3.5080297797 2.7549161369 -1.1118930607 0 1.1921717981 1.633604673 -3.3802945476 0 0.6289401161 2.5689062253 1.7897555437 0 0.3078759305 2.8014491298 0.8896079826 0 -2.0763427289 -0.2160671943 -2.1536983933 0 -1.1555946767 -0.2763831791 -1.8192001115 0 -0.1191033446 2.1202495423 2.2313637316 0 -2.3849080756 0.657388218 -1.8387228918 0 -2.7791345976 2.1691835469 -0.8736405101 0 -3.066187909 1.683665691 -0.059706785 0 1.5026840217 1.5885621021 -2.467081071 0 1.1045998351 0.7653165317 -2.0895314763 0 -0.1789905885 3.193684895 -0.7874142723 0 -1.0839910816 2.8274918022 -0.8636754829 0 0.3745601223 2.6705587086 -1.3992827745 0 -2.8968949569 -1.7927292089 -0.0850015278 0 -2.6784176298 -1.2865459723 -0.9059762506 0 -3.6389831039 -2.3652679494 -0.3161246708 0 -0.6400713728 -3.1523524819 0.8564458156 0 0.093770895 -3.1085111099 0.2150677343 0 -1.4006283137 -2.696474213 0.4379268561 0 -3.4462492383 0.6310376243 1.2659552124 0 -3.3091335195 -0.2560934851 0.8767806402 0 -2.7211538617 0.7381095012 1.9177224487 0 3.6284859799 -1.3193376829 -0.1781131701 0 3.8030704092 -0.7367180682 -0.948018956 0 3.0283145347 -0.7909790729 0.3853581545 0 4.0512788955 0.431958116 -2.3314209593 0 3.2001255597 0.9133758078 -2.4139511298 0 4.6915680727 1.1004835819 -2.0582578035 0 1.6777591564 0.0674956626 1.2719368672 0 1.4248198613 1.0008456252 1.4545126774 0 1.1654638191 -0.4699015606 1.9125162573 0 1.6076231689 -3.0270416241 -0.9119094382 0 1.8497285918 -3.6418320373 -1.6147022042 0 2.4258043178 -2.5220412459 -0.6863196918 0 -1.3223933875 0.9498504476 3.0305160796 0 -0.8806649266 0.0719698175 3.0519306403 0 -1.592874497 1.1299460071 3.9396331131 0 0.4566717288 -0.5011214292 -1.1416676212 0 0.7727699558 -1.416163768 -1.2769314417 0 0.3264925053 -1.9514677133 3.6324218438 0 0.8046495162 -0.2611154221 -0.2511717645 0 -0.2368550777 -2.1344702131 2.1777855087 Gaussian 16 19-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:.0128,-1.4622,2.8624;-3.508,2.7549,-1.1119;1.1922,1.6336,-3.3803;.6289,2.5689,1.7898;.3079,2.8014,.8896;-2.0763,-.2161,-2.1537;-1.1556,-.2764,-1.8192;-.1191,2.1202,2.2314;-2.3849,.6574,-1.8387;-2.7791,2.1692,-.8736;-3.0662,1.6837,-.0597;1.5027,1.5886,-2.4671;1.1046,.7653,-2.0895;-.179,3.1937,-.7874;-1.084,2.8275,-.8637;.3746,2.6706,-1.3993;-2.8969,-1.7927,-.085;-2.6784,-1.2865,-.906;-3.639,-2.3653,-.3161;-.6401,-3.1524,.8564;.0938,-3.1085,.2151;-1.4006,-2.6965,.4379;-3.4462,.631,1.266;-3.3091,-.2561,.8768;-2.7212,.7381,1.9177;3.6285,-1.3193,-.1781;3.8031,-.7367,-.948;3.0283,-.791,.3854;4.0513,.432,-2.3314;3.2001,.9134,-2.414;4.6916,1.1005,-2.0583;1.6778,.0675,1.2719;1.4248,1.0008,1.4545;1.1655,-.4699,1.9125;1.6076,-3.027,-.9119;1.8497,-3.6418,-1.6147;2.4258,-2.522,-.6863;-1.3224,.9498,3.0305;-.8807,.072,3.0519;-1.5929,1.1299,3.9396;.4567,-.5011,-1.1417;.7728,-1.4162,-1.2769;.3265,-1.9515,3.6324;.8046,-.2611,-.2512;-.2369,-2.1345,2.1778; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF394/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/ CONF394 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 1449.8188880908 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) -0.0481292239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.780522 0.000000 7.067282 5.338060 0.000000 4.216633 5.056549 5.284074 0.000000 4.707199 4.309212 4.514190 0.983577 0.000000 5.574844 3.458588 3.950824 5.534028 4.904245 0.000000 4.968798 3.901668 3.405448 4.929990 4.353440 0.981481 0.000000 3.639989 4.802602 5.783336 0.977691 1.564178 5.340218 4.819256 0.000000 5.687043 2.487832 4.015587 5.089503 4.392251 0.978441 1.543866 4.882565 0.000000 5.911007 0.964953 4.726673 4.343781 3.610878 2.796763 3.083952 4.088913 1.836389 0.000000 5.283509 1.565215 5.400226 4.225888 3.678987 2.995593 3.253917 3.758313 2.163859 0.990260 0.000000 6.319061 5.320166 0.965611 4.454791 3.763778 4.020489 3.311226 4.998827 4.046639 4.605447 5.165180 0.000000 5.538568 5.117679 1.558096 4.304423 3.695386 3.329509 2.503337 4.690781 3.500174 4.304954 4.728533 0.989317 0.000000 5.919064 3.373471 3.322193 2.772166 1.789774 4.134379 3.749628 3.204508 3.521949 2.796031 3.338506 2.868053 3.039751 0.000000 5.786898 2.437795 3.597173 3.168864 2.238744 3.451401 3.248414 3.318202 2.711541 1.818511 2.425656 3.285840 3.247340 0.979254 0.000000 5.947494 3.894125 2.380792 3.200782 2.293600 3.861176 3.346964 3.705150 3.443926 3.236274 3.821933 1.893033 2.153915 0.976966 1.561690 0.000000 4.154870 4.702028 6.270501 5.913551 5.685675 2.727394 2.887711 5.328515 3.056263 4.041358 3.480606 6.038520 5.154968 5.722300 5.023883 5.687767 0.000000 4.634048 4.130868 5.443436 5.750661 5.371571 1.750780 2.042889 5.291432 2.176016 3.457348 3.112667 5.308946 4.463425 5.131633 4.412402 5.022221 0.988915 0.000000 4.924864 5.183308 6.979984 6.855361 6.612598 3.230725 3.576296 6.244927 3.609357 4.648808 4.097281 6.833456 5.953748 6.564725 5.813136 6.530031 0.965357 1.560209 0.000000 2.703121 6.855317 6.649246 5.934160 6.028885 4.443604 3.961823 5.473768 4.982220 5.990621 5.487481 6.173613 5.202960 6.571686 6.238142 6.326459 2.797883 3.277533 3.314799 0.000000 3.118566 7.008108 6.051510 5.916005 5.952182 4.322809 3.704066 5.608093 4.954180 6.106794 5.746808 5.589406 4.619469 6.387256 6.147108 6.006881 3.281068 3.501618 3.842919 0.975609 0.000000 3.065853 6.046548 6.328587 5.802656 5.774960 3.650415 3.318359 5.297127 4.171371 5.224473 4.712468 5.935472 4.964696 6.139042 5.684068 5.944045 1.824561 2.329532 2.385063 0.980525 1.566100 0.000000 4.346880 3.188862 6.641365 4.542782 4.352675 3.779982 3.948252 3.770897 3.281184 2.718236 1.734893 6.272508 5.655754 4.632328 3.865230 5.085442 2.828696 2.997329 3.393814 4.728253 5.255505 3.992810 0.000000 4.053730 3.613940 6.477299 4.931792 4.736189 3.271877 3.450573 4.202165 3.010415 3.037572 2.167648 6.143106 5.415102 4.946545 4.181979 5.226410 1.859090 2.153568 2.445494 3.938607 4.489310 3.128968 0.978396 0.000000 3.634323 3.723608 6.647181 3.819859 3.806496 4.231158 4.176693 2.962997 3.772328 3.137362 2.218863 6.147404 5.540326 4.450866 3.844736 4.931565 3.232172 3.474814 3.932357 4.537941 5.061554 3.966100 0.980830 1.554902 0.000000 4.726361 8.270511 4.990938 5.290390 5.398830 6.137199 5.164141 5.628567 6.544156 7.328788 7.338304 4.267820 3.790687 5.935950 6.314557 5.291367 6.543192 6.348850 7.343645 4.759290 3.981199 5.250524 7.479383 7.097454 6.995966 0.000000 5.423280 8.103737 4.283828 5.338320 5.302064 6.024304 5.055613 5.801223 6.405307 7.195500 7.337170 3.606419 3.292553 5.597381 6.049304 4.854674 6.837360 6.504903 7.644320 5.369627 4.553798 5.730617 7.702277 7.358284 7.276888 0.981163 0.000000 3.959764 7.585442 4.840472 4.360981 4.534379 5.730171 4.757098 4.667893 6.028871 6.638833 6.592792 4.015741 3.499688 5.247833 5.618227 4.712706 6.027674 5.871961 6.886459 4.388059 3.743194 4.821743 6.687119 6.378938 6.143504 0.978197 1.543077 0.000000 6.846400 8.001658 3.273925 5.767412 5.477461 6.164355 5.279740 6.407919 6.458953 7.197057 7.575341 2.802048 2.975324 5.282639 5.853534 4.404370 7.633659 7.090414 8.427694 6.709586 5.889091 6.868746 8.318274 8.058638 8.000925 2.807584 1.827898 3.150067 0.000000 6.606251 7.077144 2.341885 5.198358 4.779480 5.402267 4.554290 5.835476 5.620411 6.300886 6.738138 1.827569 2.125652 4.389061 4.941746 3.478658 7.065456 6.455301 7.869167 6.478638 5.721604 6.506240 7.602350 7.386950 7.338642 3.188648 2.288080 3.281840 0.981344 0.000000 7.257501 8.418204 3.778594 5.785190 5.549771 6.895436 6.011840 6.525591 7.093733 7.639165 8.032253 3.251821 3.602729 5.451502 6.145459 4.640683 8.357583 7.832136 9.189371 7.416771 6.635012 7.600177 8.803115 8.629367 8.419512 3.243551 2.323224 3.509316 0.965150 1.544645 0.000000 2.764361 6.308509 4.932722 2.761379 3.081762 5.090056 4.207288 2.891887 5.150674 5.374430 5.185587 4.040365 3.480652 4.178697 4.450358 3.950909 5.121443 5.054999 6.058715 3.989034 3.703108 4.220376 5.154908 5.012979 4.496354 2.798444 3.176777 1.829481 4.330198 4.076626 4.608721 0.000000 3.169002 5.830627 4.881585 1.790147 2.192910 5.172833 4.359707 2.059190 5.047513 4.945558 4.788346 3.966153 3.566267 3.522356 3.873598 3.469169 5.371348 5.257435 6.333086 4.676592 4.493854 4.763064 4.888724 4.931935 4.180035 3.592334 3.800968 2.631525 4.642759 4.257273 4.798034 0.984101 0.000000 1.793211 6.433354 5.695551 3.088249 3.533204 5.206519 4.398917 2.908721 5.286560 5.503390 5.141439 4.850965 4.188777 4.745424 4.862108 4.632066 4.716218 4.835931 5.625119 3.401586 3.315436 3.703629 4.785186 4.597878 4.070026 3.340472 3.900105 2.430127 5.210785 4.977110 5.537740 0.980604 1.562092 0.000000 4.386098 7.722754 5.290288 6.290584 6.237476 4.797418 4.003083 6.273465 5.511290 6.800431 6.690405 4.871691 4.002725 6.473401 6.443809 5.849840 4.743204 4.625960 5.321633 2.862676 1.889038 3.313746 6.608045 5.920478 6.396991 2.745650 3.172834 2.949787 4.466671 4.507669 5.278380 3.788174 4.675173 3.835603 0.000000 5.307528 8.359233 5.601779 7.187067 7.082708 5.238360 4.516640 7.202090 6.038678 7.466154 7.412501 5.310745 4.494846 7.178050 7.143032 6.486047 5.318797 5.153035 5.782895 3.541930 2.591501 3.958763 7.389383 6.654665 7.249474 3.259102 3.563664 3.676502 4.685752 4.817913 5.546382 4.703336 5.581674 4.792769 0.964624 0.000000 4.420350 7.952218 5.103797 5.939479 5.942114 5.266882 4.376393 6.044857 5.880456 7.009570 6.945689 4.573874 3.810683 6.282094 6.400595 5.628411 5.405979 5.256213 6.078097 3.489557 2.568039 3.991985 6.945092 6.361392 6.625768 1.775166 2.269962 2.123226 3.751618 3.922547 4.487604 3.331673 4.242153 3.543118 0.987591 1.564509 0.000000 2.762053 5.019444 6.920192 2.822859 3.266448 5.366925 5.005119 1.859136 4.992390 4.341809 3.623366 6.213903 5.669148 4.573703 4.329792 5.046148 4.439285 4.726123 5.249438 4.692570 5.138343 4.474743 2.779583 3.168598 1.799910 6.321054 6.704001 5.381079 7.608872 7.077904 7.879470 3.587766 3.167581 3.074907 6.320078 7.261127 6.318060 0.000000 1.785452 5.607020 6.936056 3.179101 3.679446 5.348942 4.891304 2.334257 5.150141 4.838657 4.129935 6.199992 5.554875 4.997802 4.792308 5.304861 4.169248 4.554394 4.989213 3.908234 4.371816 3.842871 3.175608 3.276639 2.262205 5.718510 6.212161 4.809928 7.309866 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2.356086 3.050179 5.334550 4.758800 5.201366 3.061354 3.122907 2.870809 3.908468 3.551285 4.722390 3.084960 3.705117 3.349955 1.850716 2.495502 2.074683 5.342456 4.866974 6.268293 0.977505 0.000000 0.964719 7.704683 7.923404 4.890877 5.487585 6.501109 5.892595 4.329018 6.640124 6.850495 6.193245 7.149767 6.381780 6.801695 6.711394 6.832532 4.922871 5.483490 5.611350 3.175282 3.615414 3.707125 5.148114 4.866788 4.411595 5.081626 5.877299 4.380639 7.424431 7.281739 7.794365 3.387333 3.829591 2.420121 4.842427 5.719256 4.835720 3.390982 2.426623 3.643276 4.991230 4.958575 0.000000 3.429886 5.332588 3.678525 3.493606 3.305671 3.452789 2.510280 3.561910 3.679300 4.374623 4.336152 2.969649 2.126758 3.631907 3.671732 3.177711 4.009350 3.689449 4.917067 3.416619 2.971597 3.356945 4.600842 4.265620 4.258385 3.016492 3.114855 2.372891 3.917702 3.434436 4.497516 1.786103 2.210547 2.203480 2.954943 3.792183 2.815898 4.093925 3.723133 5.024542 0.985735 1.545101 4.262420 0.000000 0.991477 6.740079 6.865330 4.798116 5.130247 5.081903 4.502495 4.256686 5.342373 5.856263 5.252586 6.201754 5.330878 6.097950 5.881258 6.021424 3.508961 4.023654 4.224610 1.715986 2.215927 2.167331 4.333553 3.828813 3.806716 4.599517 5.295787 3.959684 6.731091 6.495094 7.259362 3.055317 3.621394 2.192637 3.707425 4.583550 3.929767 3.379138 2.459065 3.949596 3.763984 3.670201 1.570610 3.239448 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:.8113,2.5257,1.8016;3.2426,-3.0086,-1.2701;-2.0771,-2.893,-1.6972;.4958,-1.5762,2.7264;.4948,-2.1688,1.9413;1.0724,-.7347,-2.7128;.3431,-.5295,-2.0888;1.2719,-.9916,2.6175;1.6107,-1.3983,-2.2363;2.5695,-2.3691,-1.0072;3.055,-1.5897,-.6364;-2.0316,-2.4651,-.8327;-1.6595,-1.5638,-.9996;.3845,-3.2344,.5076;1.1264,-2.9439,-.0617;-.4318,-3.0107,.0196;2.3349,1.5561,-1.9402;1.9129,.7543,-2.3364;2.8375,1.9705,-2.6526;.3986,3.2098,-.7807;-.5029,2.9085,-1.0005;1.0134,2.612,-1.2563;3.7239,-.0818,-.0991;3.3129,.5612,-.7114;3.3176,.1026,.7743;-3.5983,1.1581,.7897;-3.9491,.3079,.4479;-2.7564,.9088,1.2209;-4.4999,-1.331,-.1452;-3.6741,-1.8118,-.3687;-4.8785,-1.816,.5985;-1.0555,.4876,1.7467;-.6073,-.2854,2.159;-.436,1.2387,1.863;-2.2918,2.3776,-1.2947;-2.8711,2.6429,-2.0189;-2.8769,2.023,-.5825;2.4814,.3931,2.3415;1.9445,1.2035,2.1957;3.0933,.6086,3.0565;-.919,-.0235,-.9663;-1.4046,.7535,-1.3069;.73,3.2965,2.376;-.8706,.1365,.0052;.6797,2.8455,.8724; 0.3112638 0.2423558 0.2112374 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= 1.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22719307841 -1147.22719308 1 1.143319933475e+03 -5.611581268496e+03 1.871248300403e+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. PT16321.900S Fri Jul 19 00:48:45 2024 -19.13143 -19.12921 -19.12849 -19.12782 -19.12759 -19.12705 -19.12380 -19.12121 -19.11676 -19.11614 -19.11370 -19.11289 -19.11222 -19.11219 -19.11022 -1.03045 -1.02556 -1.02264 -1.01992 -1.01599 -1.01414 -1.01264 -1.00950 -1.00615 -1.00054 -0.99817 -0.99504 -0.99294 -0.99106 -0.98664 -0.54609 -0.54351 -0.53987 -0.53896 -0.53845 -0.53789 -0.53168 -0.53131 -0.52967 -0.52683 -0.52498 -0.52330 -0.52289 -0.51900 -0.51459 -0.44323 -0.43796 -0.43492 -0.42496 -0.42343 -0.40637 -0.40450 -0.40098 -0.39426 -0.39127 -0.38812 -0.38211 -0.37906 -0.37462 -0.36430 -0.33204 -0.32982 -0.32842 -0.32724 -0.32694 -0.32596 -0.32371 -0.32259 -0.32095 -0.31829 -0.31741 -0.31557 -0.31485 -0.31243 -0.31022 -0.00157 0.02596 0.03239 0.03874 0.05796 0.06200 0.06919 0.07292 0.08339 0.09491 0.10130 0.10670 0.10841 0.10872 0.11521 0.11750 0.12259 0.12870 0.13465 0.13746 0.14541 0.15326 0.15744 0.15874 0.16171 0.16610 0.16760 0.17210 0.17594 0.18455 0.18572 0.19016 0.19419 0.19569 0.20095 0.20670 0.21072 0.21492 0.21627 0.22237 0.22601 0.22901 0.22969 0.23565 0.23750 0.24633 0.24669 0.24733 0.25443 0.25678 0.26148 0.26477 0.26605 0.27413 0.27514 0.27661 0.28040 0.28212 0.28305 0.28839 0.29306 0.29371 0.29633 0.29995 0.30183 0.30570 0.30986 0.31432 0.31823 0.31920 0.32306 0.32769 0.34941 0.35384 0.36052 0.37574 0.38673 0.40963 0.41830 0.42811 0.44959 0.45740 0.46831 0.47095 0.48095 0.48669 0.49307 0.50434 0.50943 0.51651 0.52480 0.52817 0.53185 0.54339 0.54820 0.55629 0.56217 0.56522 0.57997 0.58455 0.58545 0.60006 0.60189 0.60422 0.61717 0.62545 0.63294 0.63976 0.64380 0.64705 0.65587 0.66092 0.66687 0.67565 0.68794 0.69319 0.71107 0.71963 0.72715 0.73451 0.93589 0.95047 0.96425 0.96677 0.97367 0.97895 0.98530 0.99820 1.00430 1.00985 1.01434 1.02136 1.02301 1.02975 1.03993 1.04537 1.05190 1.05273 1.05438 1.06355 1.06790 1.06837 1.07567 1.08351 1.08785 1.09253 1.09603 1.09787 1.10389 1.10509 1.11052 1.11676 1.12110 1.12680 1.13102 1.14210 1.14482 1.14969 1.15125 1.15708 1.15928 1.18129 1.18580 1.19607 1.20823 1.24187 1.25395 1.26240 1.27073 1.27284 1.28934 1.29514 1.30363 1.30683 1.31795 1.32794 1.33253 1.33602 1.33824 1.34358 1.35020 1.35428 1.36064 1.36937 1.37190 1.38656 1.39856 1.40100 1.40325 1.40710 1.42595 1.42924 1.43225 1.43669 1.44608 1.45504 1.45970 1.47148 1.47689 1.48789 1.50635 1.51727 1.52043 1.52299 1.53923 1.54058 1.55006 1.55258 1.57555 1.58070 1.58904 1.59987 1.60418 1.61994 1.62981 1.64108 1.64653 1.66249 1.66681 1.67983 1.68096 1.69809 1.71312 1.71951 1.72600 1.73289 1.73875 1.74367 1.75009 1.75782 1.77176 1.78880 1.79081 1.80915 1.81302 1.83350 1.83514 1.84442 1.85754 1.88038 2.01394 2.03263 2.03399 2.03844 2.04858 2.04918 2.05040 2.18226 2.21353 2.22826 2.25562 2.27027 2.27647 2.29360 2.29858 2.30724 2.33106 2.33214 2.34034 2.35560 2.37231 2.37374 2.40043 2.41676 2.42523 2.46418 2.46841 2.48507 2.49719 2.50731 2.54256 2.56790 2.57681 2.58141 2.59346 2.60977 2.62305 2.66485 2.69058 2.69890 2.71367 2.72048 2.72363 2.73020 2.73582 2.74657 2.75409 2.76854 2.77761 2.78327 2.79828 2.80991 2.81709 2.82392 2.83389 2.84589 2.85739 2.86052 2.90094 2.91334 3.06997 3.07312 3.07765 3.08429 3.08802 3.09202 3.09331 3.09847 3.10086 3.10722 3.11009 3.11156 3.11975 3.12459 3.12945 3.13681 3.14125 3.14549 3.15105 3.15485 3.15584 3.16575 3.16962 3.17359 3.17920 3.18465 3.19172 3.20007 3.20290 3.20495 3.28995 3.29376 3.30066 3.30733 3.31567 3.31942 3.32209 3.33352 3.33787 3.34412 3.35069 3.35729 3.36217 3.37945 3.38832 3.69297 3.69621 3.70127 3.70850 3.71960 3.72077 3.73255 3.74119 3.74658 3.75165 3.76098 3.77201 3.78212 3.78580 3.82515 3.90768 3.91236 3.92105 3.92504 3.92826 3.92992 3.93297 3.94185 3.94374 3.94660 3.95282 3.96682 3.97438 3.98338 4.00876 4.99996 5.01718 5.02509 5.02812 5.03437 5.03686 5.04225 5.05001 5.06354 5.06585 5.07187 5.08803 5.09696 5.13589 5.16563 5.36181 5.38093 5.38693 5.40744 5.42455 5.43783 5.44656 5.45824 5.46237 5.46764 5.49601 5.50486 5.53031 5.53437 5.60361 5.66045 5.66605 5.66936 5.67239 5.67293 5.68172 5.68635 5.71400 5.72002 5.73878 5.74590 5.75763 5.76574 5.79350 5.80571 49.87863 49.88436 49.90033 49.90459 49.91036 49.91605 49.91962 49.92743 49.93504 49.93917 49.94639 49.95027 49.96225 49.97790 49.99201 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 -0.795942 0.341519 0.326217 -0.815572 0.421553 -0.780871 0.402769 0.388226 0.378030 -0.774908 0.424645 -0.770237 0.437534 -0.777155 0.391730 0.388590 -0.758283 0.420120 0.337598 -0.742967 0.397728 0.371249 -0.780564 0.379262 0.405321 -0.762448 0.399573 0.383615 -0.736591 0.411209 0.317874 -0.875285 0.421991 0.419332 -0.783369 0.345969 0.410546 -0.737857 0.423344 0.338539 -0.831470 0.415332 0.345455 0.450069 0.428579 -0.00000 3.0791 3.0823 -3.0671 5.3281 -102.2480 -105.8659 -97.2473 9.0056 9.9207 15.3906 -0.4609 -4.0789 4.5398 9.0056 9.9207 15.3906 51.7921 15.3900 -5.7494 8.0687 -40.9567 -12.6601 38.7790 74.2052 -30.9994 40.7155 -3687.6822 -2498.7828 -1653.2542 95.1284 -41.3094 0.4733 282.6206 144.9240 90.4964 -709.6009 -578.9623 -522.5318 -110.2829 11.2629 97.0253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Wavefunction 15-agua/ CONF394 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271931 RMSD=5.406e-09 Dipole=-1.5810959,-1.3756461,-0.0441046 Quadrupole=-5.2047285,-11.0920692,16.2967977,-0.0943842,-3.7913841,-4.2752514 PG=C01 [X(H30O15)] 0 0.0128014011 -1.4621904023 2.8624300226 0 -3.5080297797 2.7549161369 -1.1118930607 0 1.1921717981 1.633604673 -3.3802945476 0 0.6289401161 2.5689062253 1.7897555437 0 0.3078759305 2.8014491298 0.8896079826 0 -2.0763427289 -0.2160671943 -2.1536983933 0 -1.1555946767 -0.2763831791 -1.8192001115 0 -0.1191033446 2.1202495423 2.2313637316 0 -2.3849080756 0.657388218 -1.8387228918 0 -2.7791345976 2.1691835469 -0.8736405101 0 -3.066187909 1.683665691 -0.059706785 0 1.5026840217 1.5885621021 -2.467081071 0 1.1045998351 0.7653165317 -2.0895314763 0 -0.1789905885 3.193684895 -0.7874142723 0 -1.0839910816 2.8274918022 -0.8636754829 0 0.3745601223 2.6705587086 -1.3992827745 0 -2.8968949569 -1.7927292089 -0.0850015278 0 -2.6784176298 -1.2865459723 -0.9059762506 0 -3.6389831039 -2.3652679494 -0.3161246708 0 -0.6400713728 -3.1523524819 0.8564458156 0 0.093770895 -3.1085111099 0.2150677343 0 -1.4006283137 -2.696474213 0.4379268561 0 -3.4462492383 0.6310376243 1.2659552124 0 -3.3091335195 -0.2560934851 0.8767806402 0 -2.7211538617 0.7381095012 1.9177224487 0 3.6284859799 -1.3193376829 -0.1781131701 0 3.8030704092 -0.7367180682 -0.948018956 0 3.0283145347 -0.7909790729 0.3853581545 0 4.0512788955 0.431958116 -2.3314209593 0 3.2001255597 0.9133758078 -2.4139511298 0 4.6915680727 1.1004835819 -2.0582578035 0 1.6777591564 0.0674956626 1.2719368672 0 1.4248198613 1.0008456252 1.4545126774 0 1.1654638191 -0.4699015606 1.9125162573 0 1.6076231689 -3.0270416241 -0.9119094382 0 1.8497285918 -3.6418320373 -1.6147022042 0 2.4258043178 -2.5220412459 -0.6863196918 0 -1.3223933875 0.9498504476 3.0305160796 0 -0.8806649266 0.0719698175 3.0519306403 0 -1.592874497 1.1299460071 3.9396331131 0 0.4566717288 -0.5011214292 -1.1416676212 0 0.7727699558 -1.416163768 -1.2769314417 0 0.3264925053 -1.9514677133 3.6324218438 0 0.8046495162 -0.2611154221 -0.2511717645 0 -0.2368550777 -2.1344702131 2.1777855087 Gaussian 16 19-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:.0128,-1.4622,2.8624;-3.508,2.7549,-1.1119;1.1922,1.6336,-3.3803;.6289,2.5689,1.7898;.3079,2.8014,.8896;-2.0763,-.2161,-2.1537;-1.1556,-.2764,-1.8192;-.1191,2.1202,2.2314;-2.3849,.6574,-1.8387;-2.7791,2.1692,-.8736;-3.0662,1.6837,-.0597;1.5027,1.5886,-2.4671;1.1046,.7653,-2.0895;-.179,3.1937,-.7874;-1.084,2.8275,-.8637;.3746,2.6706,-1.3993;-2.8969,-1.7927,-.085;-2.6784,-1.2865,-.906;-3.639,-2.3653,-.3161;-.6401,-3.1524,.8564;.0938,-3.1085,.2151;-1.4006,-2.6965,.4379;-3.4462,.631,1.266;-3.3091,-.2561,.8768;-2.7212,.7381,1.9177;3.6285,-1.3193,-.1781;3.8031,-.7367,-.948;3.0283,-.791,.3854;4.0513,.432,-2.3314;3.2001,.9134,-2.414;4.6916,1.1005,-2.0583;1.6778,.0675,1.2719;1.4248,1.0008,1.4545;1.1655,-.4699,1.9125;1.6076,-3.027,-.9119;1.8497,-3.6418,-1.6147;2.4258,-2.522,-.6863;-1.3224,.9498,3.0305;-.8807,.072,3.0519;-1.5929,1.1299,3.9396;.4567,-.5011,-1.1417;.7728,-1.4162,-1.2769;.3265,-1.9515,3.6324;.8046,-.2611,-.2512;-.2369,-2.1345,2.1778; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF394/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/ CONF394 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 1449.8188880908 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) -0.0481292239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.780522 0.000000 7.067282 5.338060 0.000000 4.216633 5.056549 5.284074 0.000000 4.707199 4.309212 4.514190 0.983577 0.000000 5.574844 3.458588 3.950824 5.534028 4.904245 0.000000 4.968798 3.901668 3.405448 4.929990 4.353440 0.981481 0.000000 3.639989 4.802602 5.783336 0.977691 1.564178 5.340218 4.819256 0.000000 5.687043 2.487832 4.015587 5.089503 4.392251 0.978441 1.543866 4.882565 0.000000 5.911007 0.964953 4.726673 4.343781 3.610878 2.796763 3.083952 4.088913 1.836389 0.000000 5.283509 1.565215 5.400226 4.225888 3.678987 2.995593 3.253917 3.758313 2.163859 0.990260 0.000000 6.319061 5.320166 0.965611 4.454791 3.763778 4.020489 3.311226 4.998827 4.046639 4.605447 5.165180 0.000000 5.538568 5.117679 1.558096 4.304423 3.695386 3.329509 2.503337 4.690781 3.500174 4.304954 4.728533 0.989317 0.000000 5.919064 3.373471 3.322193 2.772166 1.789774 4.134379 3.749628 3.204508 3.521949 2.796031 3.338506 2.868053 3.039751 0.000000 5.786898 2.437795 3.597173 3.168864 2.238744 3.451401 3.248414 3.318202 2.711541 1.818511 2.425656 3.285840 3.247340 0.979254 0.000000 5.947494 3.894125 2.380792 3.200782 2.293600 3.861176 3.346964 3.705150 3.443926 3.236274 3.821933 1.893033 2.153915 0.976966 1.561690 0.000000 4.154870 4.702028 6.270501 5.913551 5.685675 2.727394 2.887711 5.328515 3.056263 4.041358 3.480606 6.038520 5.154968 5.722300 5.023883 5.687767 0.000000 4.634048 4.130868 5.443436 5.750661 5.371571 1.750780 2.042889 5.291432 2.176016 3.457348 3.112667 5.308946 4.463425 5.131633 4.412402 5.022221 0.988915 0.000000 4.924864 5.183308 6.979984 6.855361 6.612598 3.230725 3.576296 6.244927 3.609357 4.648808 4.097281 6.833456 5.953748 6.564725 5.813136 6.530031 0.965357 1.560209 0.000000 2.703121 6.855317 6.649246 5.934160 6.028885 4.443604 3.961823 5.473768 4.982220 5.990621 5.487481 6.173613 5.202960 6.571686 6.238142 6.326459 2.797883 3.277533 3.314799 0.000000 3.118566 7.008108 6.051510 5.916005 5.952182 4.322809 3.704066 5.608093 4.954180 6.106794 5.746808 5.589406 4.619469 6.387256 6.147108 6.006881 3.281068 3.501618 3.842919 0.975609 0.000000 3.065853 6.046548 6.328587 5.802656 5.774960 3.650415 3.318359 5.297127 4.171371 5.224473 4.712468 5.935472 4.964696 6.139042 5.684068 5.944045 1.824561 2.329532 2.385063 0.980525 1.566100 0.000000 4.346880 3.188862 6.641365 4.542782 4.352675 3.779982 3.948252 3.770897 3.281184 2.718236 1.734893 6.272508 5.655754 4.632328 3.865230 5.085442 2.828696 2.997329 3.393814 4.728253 5.255505 3.992810 0.000000 4.053730 3.613940 6.477299 4.931792 4.736189 3.271877 3.450573 4.202165 3.010415 3.037572 2.167648 6.143106 5.415102 4.946545 4.181979 5.226410 1.859090 2.153568 2.445494 3.938607 4.489310 3.128968 0.978396 0.000000 3.634323 3.723608 6.647181 3.819859 3.806496 4.231158 4.176693 2.962997 3.772328 3.137362 2.218863 6.147404 5.540326 4.450866 3.844736 4.931565 3.232172 3.474814 3.932357 4.537941 5.061554 3.966100 0.980830 1.554902 0.000000 4.726361 8.270511 4.990938 5.290390 5.398830 6.137199 5.164141 5.628567 6.544156 7.328788 7.338304 4.267820 3.790687 5.935950 6.314557 5.291367 6.543192 6.348850 7.343645 4.759290 3.981199 5.250524 7.479383 7.097454 6.995966 0.000000 5.423280 8.103737 4.283828 5.338320 5.302064 6.024304 5.055613 5.801223 6.405307 7.195500 7.337170 3.606419 3.292553 5.597381 6.049304 4.854674 6.837360 6.504903 7.644320 5.369627 4.553798 5.730617 7.702277 7.358284 7.276888 0.981163 0.000000 3.959764 7.585442 4.840472 4.360981 4.534379 5.730171 4.757098 4.667893 6.028871 6.638833 6.592792 4.015741 3.499688 5.247833 5.618227 4.712706 6.027674 5.871961 6.886459 4.388059 3.743194 4.821743 6.687119 6.378938 6.143504 0.978197 1.543077 0.000000 6.846400 8.001658 3.273925 5.767412 5.477461 6.164355 5.279740 6.407919 6.458953 7.197057 7.575341 2.802048 2.975324 5.282639 5.853534 4.404370 7.633659 7.090414 8.427694 6.709586 5.889091 6.868746 8.318274 8.058638 8.000925 2.807584 1.827898 3.150067 0.000000 6.606251 7.077144 2.341885 5.198358 4.779480 5.402267 4.554290 5.835476 5.620411 6.300886 6.738138 1.827569 2.125652 4.389061 4.941746 3.478658 7.065456 6.455301 7.869167 6.478638 5.721604 6.506240 7.602350 7.386950 7.338642 3.188648 2.288080 3.281840 0.981344 0.000000 7.257501 8.418204 3.778594 5.785190 5.549771 6.895436 6.011840 6.525591 7.093733 7.639165 8.032253 3.251821 3.602729 5.451502 6.145459 4.640683 8.357583 7.832136 9.189371 7.416771 6.635012 7.600177 8.803115 8.629367 8.419512 3.243551 2.323224 3.509316 0.965150 1.544645 0.000000 2.764361 6.308509 4.932722 2.761379 3.081762 5.090056 4.207288 2.891887 5.150674 5.374430 5.185587 4.040365 3.480652 4.178697 4.450358 3.950909 5.121443 5.054999 6.058715 3.989034 3.703108 4.220376 5.154908 5.012979 4.496354 2.798444 3.176777 1.829481 4.330198 4.076626 4.608721 0.000000 3.169002 5.830627 4.881585 1.790147 2.192910 5.172833 4.359707 2.059190 5.047513 4.945558 4.788346 3.966153 3.566267 3.522356 3.873598 3.469169 5.371348 5.257435 6.333086 4.676592 4.493854 4.763064 4.888724 4.931935 4.180035 3.592334 3.800968 2.631525 4.642759 4.257273 4.798034 0.984101 0.000000 1.793211 6.433354 5.695551 3.088249 3.533204 5.206519 4.398917 2.908721 5.286560 5.503390 5.141439 4.850965 4.188777 4.745424 4.862108 4.632066 4.716218 4.835931 5.625119 3.401586 3.315436 3.703629 4.785186 4.597878 4.070026 3.340472 3.900105 2.430127 5.210785 4.977110 5.537740 0.980604 1.562092 0.000000 4.386098 7.722754 5.290288 6.290584 6.237476 4.797418 4.003083 6.273465 5.511290 6.800431 6.690405 4.871691 4.002725 6.473401 6.443809 5.849840 4.743204 4.625960 5.321633 2.862676 1.889038 3.313746 6.608045 5.920478 6.396991 2.745650 3.172834 2.949787 4.466671 4.507669 5.278380 3.788174 4.675173 3.835603 0.000000 5.307528 8.359233 5.601779 7.187067 7.082708 5.238360 4.516640 7.202090 6.038678 7.466154 7.412501 5.310745 4.494846 7.178050 7.143032 6.486047 5.318797 5.153035 5.782895 3.541930 2.591501 3.958763 7.389383 6.654665 7.249474 3.259102 3.563664 3.676502 4.685752 4.817913 5.546382 4.703336 5.581674 4.792769 0.964624 0.000000 4.420350 7.952218 5.103797 5.939479 5.942114 5.266882 4.376393 6.044857 5.880456 7.009570 6.945689 4.573874 3.810683 6.282094 6.400595 5.628411 5.405979 5.256213 6.078097 3.489557 2.568039 3.991985 6.945092 6.361392 6.625768 1.775166 2.269962 2.123226 3.751618 3.922547 4.487604 3.331673 4.242153 3.543118 0.987591 1.564509 0.000000 2.762053 5.019444 6.920192 2.822859 3.266448 5.366925 5.005119 1.859136 4.992390 4.341809 3.623366 6.213903 5.669148 4.573703 4.329792 5.046148 4.439285 4.726123 5.249438 4.692570 5.138343 4.474743 2.779583 3.168598 1.799910 6.321054 6.704001 5.381079 7.608872 7.077904 7.879470 3.587766 3.167581 3.074907 6.320078 7.261127 6.318060 0.000000 1.785452 5.607020 6.936056 3.179101 3.679446 5.348942 4.891304 2.334257 5.150141 4.838657 4.129935 6.199992 5.554875 4.997802 4.792308 5.304861 4.169248 4.554394 4.989213 3.908234 4.371816 3.842871 3.175608 3.276639 2.262205 5.718510 6.212161 4.809928 7.309866 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6.865330 4.798116 5.130247 5.081903 4.502495 4.256686 5.342373 5.856263 5.252586 6.201754 5.330878 6.097950 5.881258 6.021424 3.508961 4.023654 4.224610 1.715986 2.215927 2.167331 4.333553 3.828813 3.806716 4.599517 5.295787 3.959684 6.731091 6.495094 7.259362 3.055317 3.621394 2.192637 3.707425 4.583550 3.929767 3.379138 2.459065 3.949596 3.763984 3.670201 1.570610 3.239448 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:.8113,2.5257,1.8016;3.2426,-3.0086,-1.2701;-2.0771,-2.893,-1.6972;.4958,-1.5762,2.7264;.4948,-2.1688,1.9413;1.0724,-.7347,-2.7128;.3431,-.5295,-2.0888;1.2719,-.9916,2.6175;1.6107,-1.3983,-2.2363;2.5695,-2.3691,-1.0072;3.055,-1.5897,-.6364;-2.0316,-2.4651,-.8327;-1.6595,-1.5638,-.9996;.3845,-3.2344,.5076;1.1264,-2.9439,-.0617;-.4318,-3.0107,.0196;2.3349,1.5561,-1.9402;1.9129,.7543,-2.3364;2.8375,1.9705,-2.6526;.3986,3.2098,-.7807;-.5029,2.9085,-1.0005;1.0134,2.612,-1.2563;3.7239,-.0818,-.0991;3.3129,.5612,-.7114;3.3176,.1026,.7743;-3.5983,1.1581,.7897;-3.9491,.3079,.4479;-2.7564,.9088,1.2209;-4.4999,-1.331,-.1452;-3.6741,-1.8118,-.3687;-4.8785,-1.816,.5985;-1.0555,.4876,1.7467;-.6073,-.2854,2.159;-.436,1.2387,1.863;-2.2918,2.3776,-1.2947;-2.8711,2.6429,-2.0189;-2.8769,2.023,-.5825;2.4814,.3931,2.3415;1.9445,1.2035,2.1957;3.0933,.6086,3.0565;-.919,-.0235,-.9663;-1.4046,.7535,-1.3069;.73,3.2965,2.376;-.8706,.1365,.0052;.6797,2.8455,.8724; 0.3112638 0.2423558 0.2112374 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= 9.40D-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= 932 932 932 932 932 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23895847556 -1147.26702691970 -0.028068444145 -1147.26713894961 -0.000112029909 -1147.26715928004 -0.000020330434 -1147.26717006068 -0.000010780637 -1147.26717014587 -0.000000085189 -1147.26717016562 -0.000000019752 -1147.26717016617 -0.000000000546 -1147.26717017 8 1.143216802935e+03 -5.611927262333e+03 1.871657447691e+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. PT3766.900S Fri Jul 19 00:52:45 2024 -19.13121 -19.12895 -19.12808 -19.12755 -19.12731 -19.12673 -19.12359 -19.12086 -19.11674 -19.11586 -19.11362 -19.11280 -19.11219 -19.11207 -19.11014 -1.02955 -1.02467 -1.02170 -1.01897 -1.01504 -1.01326 -1.01167 -1.00851 -1.00515 -0.99951 -0.99722 -0.99404 -0.99193 -0.99001 -0.98558 -0.54501 -0.54256 -0.53889 -0.53790 -0.53737 -0.53678 -0.53071 -0.53030 -0.52863 -0.52580 -0.52396 -0.52224 -0.52185 -0.51798 -0.51353 -0.44310 -0.43792 -0.43496 -0.42508 -0.42352 -0.40647 -0.40457 -0.40096 -0.39443 -0.39136 -0.38821 -0.38236 -0.37918 -0.37476 -0.36452 -0.33226 -0.33004 -0.32860 -0.32741 -0.32710 -0.32622 -0.32389 -0.32280 -0.32115 -0.31855 -0.31766 -0.31578 -0.31508 -0.31262 -0.31046 -0.00245 0.02463 0.03077 0.03714 0.05620 0.06056 0.06738 0.07133 0.08224 0.09348 0.09949 0.10571 0.10724 0.10765 0.11421 0.11579 0.12109 0.12739 0.13336 0.13618 0.14380 0.15183 0.15583 0.15706 0.15950 0.16384 0.16511 0.16981 0.17400 0.18210 0.18391 0.18759 0.19202 0.19310 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1.59495 1.60573 1.61009 1.62530 1.62963 1.64093 1.64884 1.65803 1.66861 1.69596 1.70542 1.70818 1.72502 1.72836 1.74207 1.74876 1.76891 1.77170 1.77642 1.78961 1.81027 1.82239 1.83600 1.85833 1.86337 1.87262 1.89102 1.90127 1.92678 1.94596 1.96458 1.98093 2.01101 2.02961 2.05431 2.08707 2.09117 2.09880 2.11714 2.13000 2.15774 2.17867 2.18718 2.19824 2.20521 2.22936 2.23281 2.25151 2.25567 2.27020 2.28981 2.29870 2.30357 2.32176 2.32765 2.33603 2.34541 2.36510 2.40390 2.40976 2.45693 2.71833 2.73084 2.74213 2.74363 2.75500 2.75994 2.76393 2.78459 2.78695 2.78921 2.79579 2.80938 2.81440 2.83185 2.83384 2.84989 2.85633 2.86819 2.88033 2.88415 2.90318 2.90442 2.92978 2.93243 2.95890 2.98758 2.99430 3.00219 3.02985 3.05756 3.11854 3.13748 3.14131 3.15982 3.16572 3.16683 3.17594 3.18517 3.19655 3.21311 3.21853 3.22201 3.23843 3.25357 3.26174 3.26492 3.26926 3.27653 3.28420 3.29127 3.29955 3.31188 3.32021 3.32792 3.33383 3.34919 3.35073 3.36232 3.36904 3.37322 3.38025 3.38435 3.38702 3.39911 3.41248 3.41784 3.42137 3.42406 3.43421 3.44017 3.44366 3.44797 3.45617 3.45862 3.46948 3.47266 3.48039 3.48800 3.49820 3.49963 3.50748 3.51233 3.52517 3.52804 3.53030 3.54019 3.54383 3.54771 3.55510 3.55961 3.56008 3.57341 3.58424 3.58937 3.60162 3.61554 3.61955 3.62934 3.63309 3.64128 3.64972 3.65606 3.67810 3.68467 3.74490 3.78961 3.79318 3.81453 3.81992 3.84978 3.86839 3.87900 3.90307 3.90894 3.93978 3.94663 3.95353 3.96962 4.01926 4.02345 4.03469 4.04389 4.05115 4.05539 4.06129 4.07181 4.09531 4.12699 4.13070 4.14027 4.14570 4.15343 4.16177 4.16854 4.17188 4.17577 4.18975 4.19499 4.20388 4.20736 4.22069 4.23414 4.24241 4.24689 4.26225 4.26623 4.28193 4.29488 4.30043 4.30819 4.33098 4.33842 4.35543 4.36770 4.37256 4.38080 4.38299 4.39599 4.40816 4.42363 4.42822 4.43611 4.44087 4.47365 4.48563 4.63786 4.64192 4.64539 4.65361 4.65671 4.66860 4.68100 4.73739 4.73927 4.74996 4.75618 4.77514 4.78263 4.79949 4.81789 4.85130 4.85719 4.86540 4.87685 4.88608 4.88717 4.89083 4.90064 4.91069 4.91620 4.92560 4.93269 4.93994 4.94630 4.99024 5.03065 5.03837 5.05011 5.05200 5.05727 5.06071 5.06726 5.07419 5.13578 5.14642 5.15480 5.15680 5.16595 5.17115 5.18671 5.19365 5.19872 5.20824 5.20983 5.22450 5.22847 5.23878 5.24565 5.25341 5.25523 5.26595 5.27585 5.27710 5.28168 5.28999 5.29818 5.30521 5.30746 5.31391 5.32403 5.32677 5.32812 5.34536 5.34799 5.35213 5.35355 5.36109 5.37178 5.37782 5.38082 5.38288 5.39065 5.39525 5.39799 5.40081 5.40380 5.42038 5.42488 5.42756 5.43301 5.43700 5.44817 5.45339 5.45621 5.46103 5.46948 5.47732 5.48990 5.50200 5.50756 5.52092 5.53292 5.54190 5.55068 5.55787 5.56498 5.56744 5.57293 5.58022 5.58255 5.58421 5.58724 5.59239 5.59542 5.59640 5.59815 5.60286 5.60497 5.60948 5.61088 5.61629 5.62322 5.64050 5.65333 5.65496 5.66081 5.67919 5.68695 5.70205 5.71006 5.71672 5.72258 5.72979 5.73686 5.74059 5.74860 5.76525 5.76991 5.78610 5.79145 5.80103 5.80898 5.84426 5.87629 5.88103 5.90254 5.91877 5.92719 5.94088 5.94760 5.95892 5.96758 5.98249 5.99561 6.04008 6.93967 6.94790 6.95711 6.95809 6.96624 6.96959 6.97513 6.98048 6.99429 6.99576 7.00302 7.00891 7.01498 7.01688 7.02656 7.03901 7.04395 7.05648 7.06013 7.06839 7.08034 7.08902 7.09189 7.09700 7.11602 7.12681 7.13626 7.15518 7.16079 7.18861 14.36015 14.37140 14.37677 14.38011 14.38238 14.38827 14.38986 14.39058 14.39351 14.39751 14.40039 14.40127 14.40624 14.40769 14.40882 14.40978 14.41358 14.41726 14.41903 14.42223 14.42850 14.43652 14.43793 14.43978 14.44321 14.44502 14.44596 14.45258 14.45956 14.46154 14.46381 14.47203 14.47491 14.47826 14.48374 14.49440 14.49623 14.50304 14.50885 14.51367 14.53410 14.53494 14.58687 14.59622 14.61388 14.66852 14.67246 14.67906 14.68633 14.68690 14.69287 14.70020 14.70081 14.70662 14.71016 14.71638 14.72360 14.72901 14.73996 14.75611 15.05346 15.05465 15.05839 15.06047 15.06677 15.06976 15.07158 15.07359 15.07423 15.07544 15.07783 15.08502 15.08792 15.10392 15.11328 50.00048 50.00768 50.01778 50.02132 50.02809 50.04304 50.05235 50.05620 50.05976 50.06916 50.09027 50.09514 50.10807 50.11758 50.15870 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 -0.819114 0.301214 0.285822 -0.948655 0.479103 -0.921129 0.502702 0.455911 0.403762 -0.792529 0.499722 -0.852286 0.554865 -0.858183 0.442459 0.424317 -0.784769 0.492748 0.296188 -0.826786 0.402041 0.433825 -0.898841 0.428645 0.473293 -0.864625 0.443395 0.434746 -0.765148 0.467263 0.295677 -0.874067 0.432379 0.427903 -0.771958 0.285374 0.466468 -0.767640 0.469088 0.304136 -0.910200 0.416550 0.297475 0.534301 0.504560 -0.00000 2.9694 3.0682 -2.9473 5.1883 -100.8114 -104.2687 -96.1067 8.6281 9.6944 14.8193 -0.4158 -3.8731 4.2889 8.6281 9.6944 14.8193 49.3324 15.5479 -5.5006 7.8339 -39.4472 -12.9211 38.1993 71.8234 -29.5667 39.7954 -3631.8417 -2464.6395 -1631.2858 86.9445 -38.6499 -0.0101 273.3673 141.5901 87.0969 -708.0888 -577.6508 -518.4372 -107.2680 9.1032 94.7961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Single Point 15-agua/ CONF394 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2671702 RMSD=6.827e-09 Dipole=-1.5226947,-1.3592095,-0.023284 Quadrupole=-5.0810332,-10.6333537,15.7143869,-0.1613816,-3.7301955,-4.1127271 PG=C01 [X(H30O15)] 0 0.0128014011 -1.4621904023 2.8624300226 0 -3.5080297797 2.7549161369 -1.1118930607 0 1.1921717981 1.633604673 -3.3802945476 0 0.6289401161 2.5689062253 1.7897555437 0 0.3078759305 2.8014491298 0.8896079826 0 -2.0763427289 -0.2160671943 -2.1536983933 0 -1.1555946767 -0.2763831791 -1.8192001115 0 -0.1191033446 2.1202495423 2.2313637316 0 -2.3849080756 0.657388218 -1.8387228918 0 -2.7791345976 2.1691835469 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