Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF183 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:2.0566,3.9172,.8592;-1.4636,3.1367,-.1204;.2019,2.3219,-1.0927;3.9653,-1.6339,-.4744;4.4308,-1.8688,-1.2825;2.9532,.8633,-.868;2.7515,1.0761,.066;3.6025,-.7364,-.649;2.0863,.735,-1.2698;-2.3655,2.9424,.2355;-2.8412,3.7783,.2357;.0494,3.254,-.8831;.7577,3.4937,-.2468;-2.8049,.8902,-1.6554;-2.7801,1.6713,-1.0731;-3.1458,.18,-1.075;-1.9856,-3.1557,-.1843;-1.455,-2.9312,-.9716;-1.3353,-3.1041,.5404;-2.4484,.7695,2.015;-2.4583,1.5891,1.4869;-2.9093,.1185,1.4511;-3.5396,-1.0301,.1858;-4.4507,-1.3354,.2303;-2.9819,-1.8403,.0535;1.8478,-3.3442,-.416;2.6068,-2.7191,-.4293;1.2526,-3.0365,-1.1251;-.1619,.2462,-1.3625;-1.1039,.4894,-1.5274;-.1012,.1334,-.3867;.1853,-2.7435,1.5538;.4246,-3.1939,2.3695;.8739,-2.9939,.8805;.031,-.0503,1.3609;.0864,-1.0199,1.5162;-.8571,.242,1.6818;-.1227,-2.3384,-2.1184;-.113,-1.3739,-1.906;-.169,-2.3992,-3.0774;2.2393,1.3396,1.7708;2.8158,.9023,2.4034;2.798,3.946,.2477;1.404,.8105,1.7319;2.1481,3.049,1.2974; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372115/Gau-125050.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372115/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF183/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/ CONF183 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 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7578 0.9615 0.9768 0.9889 1.6984 0.9675 0.9618 0.9836 1.7393 0.979 1.7403 0.9641 1.7995 0.9618 1.8708 1.8456 0.9819 0.9746 0.9784 1.7523 1.7915 0.9756 0.9751 1.6672 1.8552 1.8625 0.975 0.9768 1.7093 1.8214 0.9619 0.9924 0.9834 0.9756 1.659 1.8345 0.9867 0.9842 1.7095 1.7622 0.962 0.995 1.7269 0.9834 0.9885 1.6625 0.9876 0.962 0.9611 0.9896 1.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 7 7 7 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 45 44 45 45 100.188 97.8878 103.8695 104.6127 104.3226 106.6068 99.0122 103.9598 105.4031 106.278 94.813 115.7182 118.7577 127.759 87.9932 99.8548 111.6177 105.1786 103.6625 96.5967 97.4032 102.9956 104.9813 104.5223 164.3609 163.5602 104.0494 99.3908 96.9567 89.2449 117.0694 109.5174 119.7207 114.3977 106.222 105.1004 109.2345 98.2374 104.6428 101.9956 101.8203 125.0163 98.5227 97.7362 106.4852 119.9961 106.0217 105.2822 102.9239 103.2557 106.9149 115.3887 121.0889 94.7086 100.7243 124.1555 104.3504 123.4881 106.0587 112.719 97.1652 84.4329 106.7906 130.1069 117.436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 35 1 10 6 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 35 1 2 7 8 13 15 16 21 22 25 27 28 30 31 34 36 37 39 44 45 2 7 8 13 15 16 21 22 25 27 28 30 31 34 36 37 39 44 45 12 41 6 12 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 41 6 12 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 14 2 17 4 3 4 4 3 1 2 1 2 1 1 4 1 4 2 2 14 2 17 4 3 4 4 3 1 2 1 2 1 1 4 1 4 2 2 -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 -2 171.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6493 179.7051 179.2652 170.1606 173.068 172.1911 170.0963 177.47 180.889 174.3977 178.2116 179.1178 178.7061 176.2863 179.2417 180.0228 175.1631 173.8838 181.1884 174.1895 177.0181 181.3117 168.8942 172.5759 187.1911 178.0655 179.2527 179.3278 192.7112 174.5341 180.4053 171.2111 173.0218 188.2555 173.4945 190.1004 169.985 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 9 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 2 3 2 3 7 42 44 7 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 7 42 45 7 42 45 7 42 45 -179.111 73.3381 75.2625 -32.2884 65.0666 177.8066 -28.5431 -35.6718 77.0682 -129.2814 -164.5022 88.4837 84.5904 -22.4237 -71.2466 -176.0632 39.0516 -65.7649 31.3956 -79.2918 163.501 138.7787 28.0913 -89.1159 -159.6783 90.257 -39.169 -149.2337 48.2802 -61.7845 132.6899 35.5186 -115.8174 147.0114 17.0832 -80.0881 -108.5689 -10.6454 108.7078 -153.3687 -15.5627 82.3608 -21.0691 101.3272 -135.5819 76.1205 -161.4832 -38.3923 57.7224 162.6393 -46.6943 58.2226 -15.5727 93.5845 15.928 -93.5738 -0.975 -98.3523 126.5948 106.6713 9.2941 -125.7589 43.1915 -62.396 179.6529 -162.4144 -45.3271 62.251 17.5221 -102.7776 127.2959 -82.4436 157.2568 27.3303 -48.9647 -158.057 62.7431 56.008 -53.0843 167.7158 140.7124 -89.2003 41.7681 32.5581 162.6454 -66.3862 -143.1385 -41.9666 80.2512 -33.1547 68.0172 -169.765 105.8326 -6.1611 -132.8397 -0.3145 -112.3082 121.0132 -57.0485 -153.5545 73.2037 50.2422 -46.2638 -179.5056 -52.1774 55.4078 -162.886 168.7447 -83.6701 58.0361 48.2234 155.8086 -62.4852 -23.4596 -138.3039 60.769 88.9101 -25.9342 173.1386 -135.6021 109.5536 -51.3736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1452.5428416659 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= 9.63D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00142 0.00254 0.00300 0.00314 0.00336 0.00385 0.00405 0.00445 0.00466 0.00524 0.00542 0.00586 0.00673 0.00708 0.00737 0.00861 0.00953 0.00994 0.01146 0.01339 0.01402 0.01483 0.01602 0.01867 0.01975 0.02127 0.02285 0.02611 0.02761 0.02838 0.03007 0.03175 0.03213 0.03426 0.03557 0.03728 0.03829 0.03911 0.04017 0.04134 0.04241 0.04374 0.04408 0.04447 0.04540 0.04633 0.04734 0.04800 0.04890 0.04995 0.05189 0.05293 0.05386 0.05462 0.05530 0.05576 0.05702 0.05752 0.05837 0.05978 0.05996 0.06072 0.06123 0.06232 0.06285 0.06372 0.06461 0.06547 0.06672 0.06773 0.06788 0.06864 0.07007 0.07085 0.07171 0.07348 0.07404 0.07498 0.07529 0.07611 0.07743 0.07939 0.08057 0.08114 0.08272 0.08629 0.09043 0.09276 0.09617 0.09849 0.10311 0.10782 0.10923 0.11960 0.12433 0.12722 0.13223 0.13736 0.41203 0.41634 0.43327 0.43918 0.45649 0.46063 0.46477 0.46798 0.47640 0.48004 0.49100 0.49163 0.49535 0.49664 0.50239 0.50337 0.50553 0.50849 0.50926 0.51313 0.52549 0.54398 0.54966 0.55046 0.55061 0.55097 0.55171 0.55208 0.55345 0.55923 -7.98701357e-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 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 3.39675 1.82382 1.85607 1.86863 3.28759 1.84233 1.82361 1.86310 3.38042 1.85134 3.33605 1.83711 3.45963 1.82282 3.50115 3.46559 1.85600 1.84808 1.85166 3.35818 3.42982 1.84955 1.84846 3.24326 3.47742 3.49782 1.84842 1.85024 3.34530 3.44852 1.82311 1.87221 1.85691 1.85019 3.27063 3.44481 1.86621 1.86501 3.34061 3.33616 1.82305 1.87197 3.35950 1.85507 1.86308 3.26016 1.86419 1.82328 1.82305 1.86584 3.34314 1.89453 1.68718 1.83342 1.83667 1.92056 1.81381 1.73406 1.80995 1.92440 1.86340 1.66313 2.03078 2.15429 2.21597 1.44386 1.73619 1.91733 1.84334 1.81940 1.69177 1.73685 1.80578 1.85314 1.88908 2.91711 2.89444 1.82447 1.77077 1.71044 1.45523 2.10046 1.90665 2.14203 1.97266 1.85956 1.82448 1.95784 1.72816 1.82876 1.71658 1.76401 2.20227 1.68773 1.61771 1.86344 2.15344 1.87209 1.88104 1.74270 1.69017 1.87347 2.03542 2.17952 1.56181 1.77941 2.21155 1.84389 2.15398 1.85771 2.10781 1.70434 1.55293 1.86127 2.15169 2.03121 2.94253 3.06364 3.11536 3.16381 2.94075 3.02738 3.04585 3.00403 3.06372 3.10456 3.02928 3.09063 3.09129 3.10187 3.01769 3.10309 3.15485 3.05078 2.99397 3.20867 3.00452 3.05594 3.09363 2.98910 3.03449 3.22076 3.08492 3.11126 3.11784 3.27305 3.04440 3.14753 2.93037 3.04472 3.29953 2.97479 3.32480 3.06069 -2.81935 1.61696 1.56902 -0.27785 0.94871 -3.12115 -0.74466 -0.96442 1.24892 -2.65778 -2.70123 1.70175 1.54555 -0.33466 -1.30763 3.13406 0.64448 -1.19702 0.49551 -1.47442 2.77540 2.45382 0.48389 -1.54948 -2.88489 1.48999 -0.68693 -2.59523 0.73318 -1.17512 2.35466 0.62153 -1.94700 2.60305 0.32414 -1.40899 -1.87425 -0.12820 1.92093 -2.61620 -0.27713 1.46892 -0.38965 1.76279 -2.33291 1.32271 -2.80802 -0.62054 1.09048 2.89546 -0.74742 1.05756 -0.34220 1.64503 0.16723 -1.79392 -0.10136 -1.66035 2.19751 1.81325 0.25426 -2.17107 0.84843 -0.99970 -3.11583 -2.71386 -0.68101 1.19935 0.29375 -1.82609 2.16873 -1.49606 2.66729 0.37892 -0.81503 -2.74449 0.95778 1.03369 -0.89576 2.80650 2.40614 -1.60728 0.78824 0.51917 2.78894 -1.09872 -2.56227 -0.78792 1.35617 -0.57384 1.20050 -2.93859 1.78368 -0.17630 -2.39337 -0.00530 -1.96528 2.10083 -1.06510 -2.65293 1.27177 0.78895 -0.79888 3.12582 -0.90264 0.94440 -2.71853 2.95537 -1.48077 1.13948 0.79726 2.64430 -1.01863 -0.39874 -2.56123 1.15852 1.55196 -0.61053 3.10922 -2.22121 1.89948 -0.66396 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00007 0.00000 0.00000 -0.00004 0.00029 -0.00001 0.00000 0.00003 0.00024 -0.00000 -0.00026 0.00002 0.00000 0.00000 0.00048 0.00037 -0.00000 -0.00003 0.00000 -0.00016 0.00011 0.00000 0.00000 0.00005 -0.00006 -0.00011 -0.00002 -0.00000 -0.00002 0.00013 0.00000 -0.00001 -0.00001 0.00000 -0.00012 0.00002 0.00001 -0.00003 0.00036 0.00026 0.00000 0.00002 -0.00012 0.00001 0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00002 0.00010 -0.00001 0.00044 0.00001 0.00001 0.00009 -0.00007 -0.00005 -0.00000 0.00013 0.00003 0.00018 0.00007 0.00009 -0.00010 -0.00022 0.00008 0.00011 -0.00002 0.00001 0.00006 -0.00002 0.00001 -0.00000 0.00008 -0.00007 0.00016 -0.00001 0.00014 0.00008 -0.00001 -0.00003 -0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00008 -0.00008 -0.00002 0.00020 0.00016 -0.00004 -0.00008 -0.00013 -0.00001 0.00016 0.00007 -0.00014 -0.00007 -0.00002 0.00005 -0.00024 0.00034 -0.00009 0.00010 0.00004 -0.00002 -0.00003 0.00001 0.00057 0.00014 0.00025 -0.00001 -0.00045 -0.00026 -0.00022 -0.00007 0.00004 -0.00001 -0.00011 0.00014 -0.00005 -0.00001 -0.00016 0.00000 -0.00006 0.00019 0.00004 0.00017 0.00004 -0.00001 0.00019 0.00006 -0.00050 0.00028 -0.00018 -0.00002 -0.00023 0.00014 -0.00010 -0.00015 0.00003 0.00010 -0.00007 -0.00014 -0.00011 0.00014 0.00008 0.00013 0.00008 -0.00022 0.00002 -0.00003 0.00080 0.00075 0.00062 0.00056 -0.00029 0.00052 -0.00053 -0.00036 0.00045 -0.00060 0.00012 0.00011 0.00004 0.00003 0.00010 0.00022 0.00010 0.00022 -0.00009 -0.00034 -0.00011 0.00000 -0.00024 -0.00001 0.00000 0.00002 0.00020 0.00023 -0.00001 0.00002 0.00003 0.00004 0.00023 0.00024 -0.00003 -0.00002 -0.00016 -0.00004 -0.00013 -0.00001 -0.00005 0.00007 -0.00013 -0.00010 -0.00011 -0.00006 -0.00003 -0.00003 -0.00019 -0.00001 -0.00021 -0.00003 0.00013 0.00022 -0.00087 -0.00090 -0.00029 -0.00022 -0.00028 -0.00028 -0.00020 -0.00027 0.00007 0.00010 -0.00004 0.00104 0.00093 0.00098 0.00019 0.00023 0.00013 0.00003 0.00006 -0.00003 -0.00004 0.00014 -0.00008 -0.00002 0.00017 -0.00005 -0.00013 -0.00026 0.00001 -0.00009 -0.00022 0.00005 -0.00001 0.00008 0.00002 -0.00011 -0.00002 -0.00008 0.00023 0.00024 -0.00010 -0.00004 -0.00003 -0.00037 -0.00014 -0.00002 -0.00009 -0.00011 0.00001 -0.00006 0.00000 -0.00009 0.00016 0.00007 -0.00002 0.00023 -0.00010 -0.00019 0.00006 0.00017 -0.00054 0.00051 -0.00007 -0.00078 0.00027 0.00018 -0.00053 0.00052 -0.00010 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00005 -0.00000 0.00005 0.00009 -0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00000 -0.00002 0.00006 -0.00001 -0.00000 -0.00001 -0.00004 0.00008 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00007 -0.00001 -0.00001 0.00002 0.00008 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00005 -0.00012 0.00000 0.00007 0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00008 -0.00001 -0.00003 0.00003 -0.00006 0.00000 0.00006 0.00005 0.00003 0.00000 -0.00001 0.00006 -0.00005 0.00008 -0.00002 -0.00010 -0.00009 0.00002 -0.00000 0.00001 0.00001 0.00009 -0.00006 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00009 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00013 0.00002 0.00013 -0.00002 -0.00014 0.00014 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00006 0.00005 -0.00011 0.00004 0.00001 -0.00005 0.00003 0.00031 0.00002 0.00003 -0.00003 -0.00012 -0.00013 -0.00014 0.00016 -0.00001 0.00008 -0.00000 -0.00020 0.00003 -0.00002 0.00003 -0.00010 -0.00017 0.00009 -0.00002 -0.00004 -0.00015 -0.00004 -0.00007 0.00003 -0.00005 0.00000 0.00007 -0.00002 -0.00004 0.00007 -0.00014 0.00004 -0.00005 -0.00009 -0.00020 0.00006 -0.00012 -0.00000 -0.00006 -0.00006 -0.00012 -0.00016 -0.00021 -0.00014 -0.00004 -0.00009 -0.00002 -0.00002 0.00002 0.00001 0.00005 -0.00020 -0.00015 -0.00022 -0.00017 0.00004 -0.00005 -0.00000 -0.00005 -0.00014 -0.00009 0.00008 0.00004 -0.00001 -0.00005 0.00004 0.00000 -0.00000 0.00004 -0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00011 0.00003 0.00009 0.00015 0.00007 0.00007 0.00012 0.00007 0.00012 0.00016 0.00007 -0.00010 -0.00007 -0.00003 -0.00017 -0.00012 0.00004 -0.00009 -0.00005 -0.00022 -0.00025 -0.00025 0.00017 0.00016 0.00015 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00013 -0.00002 0.00011 -0.00012 -0.00001 0.00012 -0.00003 -0.00007 -0.00007 -0.00002 -0.00005 -0.00006 0.00005 0.00006 0.00009 0.00004 0.00004 0.00007 0.00006 0.00011 -0.00006 -0.00008 -0.00004 -0.00021 0.00007 0.00008 0.00007 0.00010 0.00012 0.00010 0.00007 0.00001 0.00005 0.00007 0.00001 0.00006 0.00007 0.00001 0.00005 0.00035 0.00025 0.00022 0.00022 0.00012 0.00009 0.00025 0.00015 0.00012 -0.00004 -0.00000 -0.00001 -0.00005 0.00036 -0.00003 -0.00000 0.00003 0.00027 -0.00001 -0.00028 0.00001 0.00006 -0.00000 0.00054 0.00046 -0.00000 -0.00004 -0.00001 -0.00015 0.00015 -0.00001 0.00000 0.00003 0.00000 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0.00003 0.00017 -0.00009 -0.00018 -0.00003 -0.00000 0.00012 0.00008 -0.00001 -0.00042 0.00009 -0.00015 0.00080 0.00069 0.00056 0.00045 -0.00045 0.00031 -0.00067 -0.00040 0.00037 -0.00062 0.00010 0.00013 0.00005 0.00007 -0.00010 0.00007 -0.00012 0.00005 -0.00005 -0.00039 -0.00011 -0.00004 -0.00039 -0.00011 0.00008 0.00006 0.00019 0.00018 0.00004 0.00002 0.00003 0.00009 0.00017 0.00022 -0.00006 -0.00001 -0.00015 -0.00003 -0.00013 -0.00001 -0.00005 0.00007 -0.00009 0.00000 -0.00007 0.00003 0.00012 0.00004 -0.00012 0.00011 -0.00014 0.00009 0.00029 0.00029 -0.00097 -0.00098 -0.00033 -0.00038 -0.00040 -0.00024 -0.00030 -0.00031 -0.00016 -0.00015 -0.00029 0.00121 0.00110 0.00114 0.00018 0.00024 0.00011 0.00002 0.00008 -0.00005 -0.00018 0.00012 0.00003 -0.00014 0.00016 0.00007 -0.00016 -0.00032 -0.00006 -0.00011 -0.00027 -0.00001 0.00004 0.00014 0.00011 -0.00008 0.00002 -0.00000 0.00030 0.00035 -0.00016 -0.00012 -0.00006 -0.00057 -0.00007 0.00006 -0.00002 -0.00001 0.00012 0.00004 0.00007 -0.00008 0.00021 0.00014 -0.00001 0.00028 -0.00003 -0.00018 0.00011 0.00051 -0.00029 0.00072 0.00015 -0.00066 0.00036 0.00042 -0.00038 0.00063 3.39671 1.82381 1.85605 1.86858 3.28795 1.84230 1.82360 1.86313 3.38069 1.85133 3.33577 1.83713 3.45969 1.82282 3.50169 3.46605 1.85600 1.84804 1.85165 3.35803 3.42997 1.84954 1.84846 3.24329 3.47742 3.49769 1.84840 1.85023 3.34524 3.44873 1.82311 1.87220 1.85689 1.85018 3.27050 3.44491 1.86621 1.86497 3.34100 3.33650 1.82305 1.87199 3.35936 1.85508 1.86309 3.26011 1.86414 1.82328 1.82305 1.86585 3.34330 1.89440 1.68762 1.83349 1.83669 1.92060 1.81371 1.73399 1.80995 1.92445 1.86343 1.66327 2.03088 2.15432 2.21588 1.44370 1.73631 1.91747 1.84332 1.81939 1.69190 1.73679 1.80587 1.85312 1.88906 2.91695 2.89461 1.82446 1.77092 1.71053 1.45531 2.10038 1.90657 2.14209 1.97263 1.85959 1.82448 1.95774 1.72805 1.82877 1.71687 1.76419 2.20220 1.68765 1.61762 1.86344 2.15360 1.87215 1.88078 1.74265 1.69027 1.87351 2.03504 2.18000 1.56173 1.77951 2.21157 1.84390 2.15393 1.85773 2.10844 1.70452 1.55308 1.86129 2.15125 2.03090 2.94235 3.06388 3.11542 3.16383 2.94061 3.02740 3.04567 3.00388 3.06372 3.10455 3.02930 3.09082 3.09112 3.10207 3.01771 3.10311 3.15494 3.05067 2.99355 3.20893 3.00430 3.05578 3.09336 2.98918 3.03442 3.22057 3.08496 3.11142 3.11775 3.27287 3.04436 3.14753 2.93048 3.04480 3.29952 2.97437 3.32489 3.06055 -2.81855 1.61765 1.56958 -0.27740 0.94826 -3.12083 -0.74533 -0.96481 1.24928 -2.65840 -2.70112 1.70189 1.54559 -0.33459 -1.30773 3.13413 0.64436 -1.19697 0.49546 -1.47481 2.77529 2.45378 0.48350 -1.54959 -2.88482 1.49005 -0.68674 -2.59505 0.73322 -1.17510 2.35469 0.62161 -1.94683 2.60327 0.32408 -1.40900 -1.87440 -0.12823 1.92080 -2.61621 -0.27717 1.46900 -0.38974 1.76280 -2.33298 1.32274 -2.80791 -0.62050 1.09036 2.89557 -0.74756 1.05765 -0.34191 1.64532 0.16625 -1.79490 -0.10168 -1.66073 2.19711 1.81301 0.25396 -2.17139 0.84827 -0.99986 -3.11612 -2.71265 -0.67992 1.20048 0.29393 -1.82585 2.16884 -1.49605 2.66736 0.37887 -0.81521 -2.74437 0.95781 1.03355 -0.89560 2.80657 2.40598 -1.60760 0.78818 0.51906 2.78866 -1.09873 -2.56223 -0.78778 1.35628 -0.57392 1.20052 -2.93859 1.78398 -0.17595 -2.39353 -0.00542 -1.96535 2.10025 -1.06517 -2.65287 1.27174 0.78894 -0.79876 3.12586 -0.90257 0.94432 -2.71832 2.95551 -1.48079 1.13976 0.79723 2.64412 -1.01852 -0.39823 -2.56152 1.15924 1.55211 -0.61118 3.10958 -2.22079 1.89910 -0.66332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001261 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.677481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7975 0.9651 0.9822 0.9888 1.7397 0.9749 0.965 0.9859 1.7888 0.9797 1.7654 0.9722 1.8308 0.9646 1.8527 1.8339 0.9822 0.978 0.9799 1.7771 1.815 0.9787 0.9782 1.7163 1.8402 1.851 0.9781 0.9791 1.7703 1.8249 0.9648 0.9907 0.9826 0.9791 1.7307 1.8229 0.9876 0.9869 1.7678 1.7654 0.9647 0.9906 1.7778 0.9817 0.9859 1.7252 0.9865 0.9648 0.9647 0.9874 1.7691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 7 7 7 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 45 44 45 45 108.5483 96.6686 105.0471 105.2334 110.0402 103.9234 99.3545 103.7024 110.26 106.7651 95.2903 116.355 123.4316 126.966 82.7272 99.4763 109.8551 105.6158 104.2437 96.9315 99.5142 103.4637 106.177 108.2365 167.138 165.8393 104.5343 101.4574 98.0008 83.3788 120.3475 109.2428 122.7291 113.0253 106.5447 104.5351 112.1758 99.0162 104.7801 98.3526 101.0705 126.1807 96.7 92.6881 106.7674 123.3832 107.2631 107.7759 99.8495 96.8393 107.3422 116.6208 124.8772 89.4852 101.9524 126.7124 105.647 123.4138 106.4392 120.7684 97.6515 88.9766 106.6427 123.2827 116.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 6 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 35 1 10 6 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 35 2 7 8 13 15 16 21 22 25 27 28 30 31 34 36 37 39 44 45 2 7 8 13 15 16 21 22 25 27 28 30 31 34 36 37 39 44 12 41 6 12 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 41 6 12 14 23 20 23 23 26 38 29 35 32 35 35 38 41 14 2 17 4 3 4 4 3 1 2 1 2 1 1 4 1 4 2 2 14 2 17 4 3 4 4 3 1 2 1 2 1 1 4 1 4 2 -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 -2 168.5947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.5335 178.4972 181.2729 168.4924 173.4561 174.5141 172.1182 175.5385 177.8781 173.5652 177.08 177.1178 177.724 172.9008 177.7939 180.7597 174.7968 171.5416 183.8431 172.1464 175.0926 177.2518 171.263 173.8637 184.5361 176.7531 178.2618 178.6392 187.5318 174.431 180.3403 167.8976 174.4496 189.0491 170.4429 190.4971 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 9 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 2 3 2 3 7 42 44 7 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 7 42 45 7 42 45 7 42 -161.5371 92.6449 89.8983 -15.9196 54.3568 -178.8285 -42.6658 -55.2571 71.5576 -152.2797 -154.7688 97.5033 88.5534 -19.1745 -74.9214 179.5682 36.926 -68.5844 28.3908 -84.4781 159.0185 140.5937 27.7248 -88.7786 -165.2922 85.3704 -39.3583 -148.6956 42.0081 -67.3293 134.9124 35.611 -111.5549 149.1437 18.5719 -80.7295 -107.3866 -7.3453 110.0614 -149.8973 -15.8781 84.1632 -22.3254 101.0007 -133.6659 75.7859 -160.888 -35.5546 62.4796 165.8977 -42.8243 60.5938 -19.6063 94.2535 9.5813 -102.7841 -5.8072 -95.131 125.9079 103.8916 14.5679 -124.3933 48.6115 -57.2787 -178.5241 -155.4927 -39.0192 68.7176 16.8305 -104.6271 124.2593 -85.7181 152.8243 21.7107 -46.6977 -157.2475 54.8767 59.2263 -51.3235 160.8008 137.8617 -92.0905 45.1631 29.7465 159.7944 -62.9521 -146.8072 -45.1447 77.7028 -32.8788 68.7837 -168.3688 102.1975 -10.1011 -137.1302 -0.3038 -112.6024 120.3685 -61.0258 -152.0017 72.8669 45.2033 -45.7725 179.0961 -51.7176 54.1103 -155.7603 169.33 -84.842 65.2874 45.6796 151.5075 -58.3631 -22.8462 -146.7476 66.3781 88.9207 -34.9807 178.145 -127.2661 108.8325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0493872661 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 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:2.0566,3.9172,.8592;-1.4636,3.1367,-.1204;.2019,2.3219,-1.0927;3.9653,-1.6339,-.4744;4.4308,-1.8688,-1.2825;2.9532,.8633,-.868;2.7515,1.0761,.066;3.6025,-.7364,-.649;2.0863,.735,-1.2699;-2.3655,2.9424,.2355;-2.8412,3.7783,.2357;.0494,3.254,-.8831;.7577,3.4937,-.2468;-2.8049,.8902,-1.6554;-2.7801,1.6713,-1.0731;-3.1458,.18,-1.075;-1.9856,-3.1557,-.1843;-1.455,-2.9312,-.9716;-1.3353,-3.1041,.5404;-2.4484,.7695,2.015;-2.4583,1.589,1.487;-2.9093,.1185,1.4511;-3.5396,-1.0302,.1858;-4.4507,-1.3354,.2303;-2.9819,-1.8403,.0535;1.8478,-3.3442,-.416;2.6068,-2.7191,-.4293;1.2526,-3.0365,-1.1251;-.1619,.2462,-1.3625;-1.1039,.4894,-1.5274;-.1012,.1334,-.3867;.1853,-2.7435,1.5538;.4246,-3.1939,2.3695;.8739,-2.9939,.8805;.031,-.0503,1.3609;.0864,-1.0199,1.5162;-.8571,.242,1.6818;-.1227,-2.3384,-2.1184;-.113,-1.3739,-1.906;-.169,-2.3992,-3.0774;2.2393,1.3396,1.7708;2.8158,.9023,2.4034;2.798,3.946,.2477;1.404,.8105,1.7319;2.1481,3.049,1.2973; 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0.2930696 0.2743520 0.1857408 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= 8.67D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 520 520 522 522 MxSgAt= 45 MxSgA2= 45. 1 6.62539435e-01 2.21409079e-01 2.02947251e-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 -0.002490546 0.002641887 0.001335751 0.000771514 0.000834986 -0.000354999 0.000332302 -0.005112961 -0.001488784 0.000360502 -0.001425566 0.002407042 0.002504669 -0.001237107 -0.002609388 0.002714428 0.000080313 -0.001239707 -0.000501929 0.001146629 0.002835240 -0.000650144 0.002496629 -0.000182983 -0.004991546 -0.000148310 -0.001943427 -0.000803877 -0.002846547 0.000668008 -0.001567048 0.002441051 0.000405565 -0.001406592 0.001858301 -0.001266791 0.001453862 0.000903963 0.001006120 -0.000414172 0.000286631 -0.002937326 0.000041655 0.002560094 0.001869032 -0.000909247 -0.001946944 0.001509497 -0.001993248 -0.001578201 0.000042560 0.002119266 0.000369133 -0.002541403 0.002592217 0.000093641 0.002411986 -0.000413955 0.000504845 0.002893723 -0.000216012 0.002723774 -0.001849191 -0.001530072 -0.002057336 -0.001746422 0.000582457 0.002332034 0.000537921 -0.002871610 -0.000897917 0.000193803 -0.000092234 -0.000753774 -0.000024690 0.000922400 -0.002316739 0.000502037 0.001143498 0.000445144 -0.000114234 -0.002473272 0.000778590 -0.002044707 0.002785758 0.002504315 -0.001155601 0.000400990 -0.000050628 0.000056975 0.000527546 0.000083694 0.001384314 -0.001930635 0.000172892 -0.000598235 0.000448358 -0.001251560 0.002588272 0.000155539 -0.000562898 0.000252822 0.000190054 0.000666586 -0.000178559 -0.000210887 -0.000788188 0.000220845 0.000337667 -0.000349537 -0.000101025 -0.000008412 -0.003094284 0.001562021 0.000001768 0.002569686 0.000324162 -0.000030158 -0.000508775 -0.002845077 0.000520453 0.002797416 -0.001407328 0.002070751 -0.001079432 0.002654738 0.003573013 0.001390040 -0.002532308 -0.001457702 -0.001261566 -0.000270132 0.000412632 -0.003414004 0.001769883 0.005112961 0.001703302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22810891487 -1147.22810932562 -0.000000410746 -1147.22810932498 0.000000000637 -1147.22810933092 -0.000000005935 -1147.22810933096 -0.000000000037 -1147.22810933 5 1.143314746182e+03 -5.606311289174e+03 1.868413585186e+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) PT45157.900S Thu Jul 18 14:27:44 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 -0.708239 0.425960 0.348226 -0.775360 0.322377 -0.708655 0.404388 0.432423 0.326156 -0.786416 0.353762 -0.790861 0.437856 -0.745945 0.358091 0.390254 -0.688787 0.360950 0.339972 -0.736343 0.377473 0.380587 -0.791290 0.348994 0.424708 -0.809398 0.449320 0.379591 -0.851310 0.440364 0.394175 -0.778927 0.352508 0.414627 -0.877714 0.462757 0.425810 -0.781440 0.438308 0.346444 -0.783943 0.342781 0.304648 0.428608 0.402510 -0.00000 -19.12964 -19.12912 -19.12812 -19.12667 -19.12659 -19.12332 -19.12159 -19.12009 -19.11901 -19.11892 -19.11623 -19.11581 -19.11346 -19.11339 -19.11163 -1.03015 -1.02388 -1.02165 -1.01872 -1.01624 -1.01488 -1.01376 -1.00862 -1.00549 -1.00252 -0.99869 -0.99731 -0.99183 -0.99082 -0.98930 -0.54455 -0.54425 -0.54312 -0.54002 -0.53733 -0.53626 -0.53362 -0.53143 -0.52948 -0.52663 -0.52479 -0.52364 -0.52006 -0.51886 -0.51748 -0.44597 -0.44042 -0.43463 -0.42193 -0.41899 -0.41172 -0.40631 -0.39882 -0.39596 -0.39047 -0.38844 -0.38534 -0.37623 -0.37393 -0.36238 -0.33145 -0.32989 -0.32898 -0.32846 -0.32575 -0.32396 -0.32314 -0.32191 -0.32027 -0.31880 -0.31850 -0.31625 -0.31604 -0.31491 -0.31316 -0.00149 0.02750 0.02830 0.04278 0.05547 0.05894 0.06785 0.07612 0.08057 0.09556 0.09907 0.10380 0.10914 0.11172 0.11513 0.12230 0.12829 0.13233 0.13290 0.13903 0.14253 0.14653 0.15065 0.15546 0.16036 0.16724 0.17019 0.17296 0.18253 0.18358 0.18704 0.18955 0.19317 0.19873 0.20292 0.20822 0.21013 0.21389 0.21614 0.21922 0.22089 0.22478 0.23284 0.23445 0.23816 0.24356 0.24885 0.25140 0.25516 0.25572 0.26223 0.26456 0.26727 0.27090 0.27303 0.27586 0.27795 0.28009 0.28398 0.28710 0.29048 0.29178 0.29633 0.29712 0.30125 0.30275 0.30566 0.30866 0.31606 0.32378 0.34089 0.35189 0.35834 0.35954 0.37317 0.37942 0.38429 0.40604 0.41827 0.42940 0.44905 0.45109 0.46481 0.47128 0.47249 0.48942 0.49937 0.50686 0.51645 0.52164 0.52839 0.53229 0.54154 0.54408 0.55678 0.56049 0.56346 0.56668 0.57622 0.58275 0.58495 0.59459 0.60046 0.60423 0.61488 0.62290 0.62794 0.63777 0.64352 0.64746 0.65563 0.66091 0.67046 0.68255 0.68494 0.69781 0.70516 0.71048 0.72100 0.77165 0.94256 0.95002 0.95875 0.96466 0.96929 0.97723 0.98146 0.99092 0.99641 1.00463 1.00963 1.01408 1.02063 1.02253 1.03217 1.03826 1.04336 1.04725 1.05369 1.06035 1.06494 1.07154 1.07475 1.07672 1.08394 1.08762 1.08896 1.09239 1.09926 1.10202 1.10657 1.10941 1.11670 1.12484 1.13170 1.13819 1.14181 1.15010 1.15252 1.16147 1.16748 1.17594 1.18960 1.20884 1.24051 1.24697 1.25442 1.26846 1.27894 1.28290 1.28665 1.29133 1.29419 1.30558 1.31034 1.31975 1.32218 1.32506 1.32798 1.33532 1.33848 1.35257 1.35496 1.36813 1.37690 1.38945 1.39656 1.40124 1.40933 1.41635 1.42403 1.43736 1.44617 1.45005 1.45498 1.46108 1.47614 1.48389 1.48934 1.50088 1.50376 1.51646 1.52529 1.53130 1.53905 1.55661 1.56099 1.57693 1.58356 1.59257 1.59896 1.60303 1.61954 1.62629 1.63484 1.64634 1.65987 1.66753 1.67860 1.68915 1.69529 1.70543 1.71678 1.72469 1.72936 1.73391 1.73784 1.75114 1.76110 1.76957 1.77024 1.77790 1.80322 1.81030 1.81780 1.82713 1.83934 1.84988 1.86251 1.89204 2.02746 2.03386 2.04572 2.04776 2.06187 2.06759 2.06921 2.16933 2.17229 2.20321 2.23795 2.24414 2.27142 2.28937 2.29717 2.33759 2.34628 2.35381 2.35687 2.36201 2.37522 2.38635 2.38748 2.39713 2.41153 2.43806 2.44437 2.45246 2.47448 2.51996 2.53777 2.55140 2.56137 2.56734 2.57870 2.59209 2.62875 2.67775 2.68498 2.69094 2.70821 2.71871 2.72761 2.73496 2.74019 2.74797 2.75506 2.76043 2.76559 2.79158 2.79591 2.80586 2.80874 2.82127 2.84340 2.86201 2.87689 2.90482 2.92808 2.97329 3.07096 3.07804 3.08248 3.08646 3.08842 3.08970 3.09491 3.10446 3.10691 3.10998 3.11270 3.11575 3.12252 3.12723 3.13205 3.14199 3.14475 3.14840 3.15907 3.16557 3.16817 3.17111 3.17591 3.18267 3.18834 3.19461 3.19756 3.20146 3.21206 3.21713 3.30616 3.30811 3.30957 3.31131 3.31607 3.31925 3.32357 3.32438 3.33550 3.34446 3.34603 3.36949 3.38036 3.39294 3.39462 3.68525 3.68659 3.70635 3.71545 3.72032 3.73374 3.73872 3.74236 3.74810 3.75242 3.76081 3.76228 3.76818 3.78547 3.83463 3.90160 3.91340 3.91942 3.92247 3.92564 3.92975 3.93563 3.93825 3.95068 3.95449 3.95642 3.96137 3.97891 3.99315 4.04710 5.00382 5.00735 5.01129 5.01792 5.02717 5.02802 5.03240 5.03286 5.04564 5.04637 5.06541 5.06849 5.07272 5.14157 5.24687 5.38013 5.38522 5.40197 5.42215 5.43054 5.43462 5.44683 5.45329 5.46151 5.46347 5.47787 5.50111 5.52352 5.53598 5.57481 5.64942 5.65853 5.66738 5.67035 5.67163 5.67444 5.67949 5.69498 5.70663 5.72532 5.75057 5.76660 5.78652 5.80495 5.82603 49.87492 49.88361 49.89878 49.91197 49.91322 49.92164 49.92383 49.93084 49.93290 49.94529 49.95398 49.96462 49.97157 49.97369 50.00106 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 -0.735810 0.410048 0.351881 -0.763917 0.323804 -0.718896 0.385945 0.416988 0.342448 -0.775263 0.361247 -0.776900 0.421336 -0.744925 0.357071 0.385921 -0.703321 0.363752 0.350528 -0.750732 0.381664 0.381243 -0.781396 0.354103 0.412259 -0.789809 0.428199 0.376831 -0.853808 0.459026 0.415496 -0.764730 0.356584 0.395285 -0.875088 0.453457 0.425884 -0.764401 0.411173 0.353023 -0.762330 0.342709 0.313200 0.415582 0.414640 -0.00000 5.40291875e-01 1.27597912e-01 4.51935029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3733 0.3243 1.1487 1.8195 -115.6897 -94.7595 -99.1651 7.6040 -2.0300 3.7236 -12.4849 8.4453 4.0396 7.6040 -2.0300 3.7236 -96.9838 0.4174 17.1152 -24.6776 -13.6344 -22.0985 106.3926 21.1301 15.8673 -10.6151 -3327.3818 -2436.5507 -936.4231 264.7754 0.7595 53.9818 -8.5940 0.0667 66.9971 -1151.7615 -677.2905 -706.3583 -101.3032 -37.9420 -40.7733 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2281093 6.06E-9 1.0E-5 7.9132804,-11.2363805,3.3231,1.9662464,2.0534984,1.077858 C01 [X(H30O15)] 0.3440309 -0.4816506 0.402613 0.000014325 -0.000022412 0.000000169 -0.000016130 0.000006317 0.000004639 0.000003352 0.000012388 0.000005901 0.000010175 0.000004584 -0.000012219 -0.000002084 -0.000002792 0.000001157 -0.000004529 0.000002049 0.000001056 0.000000811 0.000008099 -0.000004494 -0.000010190 -0.000002231 -0.000002841 0.000006317 -0.000003646 -0.000001953 0.000019539 0.000004304 0.000008155 0.000001074 0.000001735 0.000004926 0.000003787 -0.000012123 0.000006495 0.000012631 0.000004839 0.000003223 0.000001503 0.000009082 0.000015221 -0.000006094 -0.000004621 -0.000006011 0.000003702 0.000007155 -0.000005683 0.000037870 -0.000016376 -0.000002881 -0.000035895 0.000008210 -0.000016594 -0.000015013 0.000013915 0.000004583 0.000008022 -0.000005025 -0.000003431 -0.000007701 -0.000007744 0.000010000 0.000004969 0.000007494 0.000009936 -0.000012771 -0.000013155 0.000005121 0.000002404 0.000006914 -0.000003543 0.000007057 0.000008754 0.000001422 -0.000001479 0.000011248 -0.000017061 -0.000011127 -0.000006518 -0.000004254 0.000004168 -0.000009956 0.000008883 -0.000016121 -0.000000969 0.000009198 0.000007962 0.000003960 0.000001905 -0.000005531 -0.000003111 -0.000019520 0.000006730 -0.000009324 0.000005496 -0.000003818 -0.000004087 -0.000008599 -0.000008122 0.000002267 -0.000007616 -0.000003727 0.000023524 0.000018722 0.000011661 -0.000000064 -0.000009610 -0.000011723 -0.000010610 -0.000004134 0.000002823 0.000020417 0.000000524 0.000001107 -0.000011392 -0.000008862 -0.000001450 0.000000371 0.000000192 0.000001681 -0.000028608 0.000006669 0.000002608 0.000002566 -0.000000057 -0.000009677 0.000003463 0.000003943 0.000010576 -0.000009391 0.000005166 -0.000003669 0.000010497 -0.000003344 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9648,3.9461,.9913;-1.4742,3.2174,-.1767;.2073,2.2577,-1.0641;4.0007,-1.6796,-.6505;4.5052,-1.8915,-1.4453;2.7767,.7537,-1.0204;2.6967,1.0026,-.0762;3.5744,-.8106,-.8382;1.8553,.6306,-1.305;-2.3787,3.0266,.1742;-2.8462,3.8695,.2115;.0942,3.2167,-.9297;.7789,3.4744,-.2744;-2.7566,.9067,-1.6325;-2.7642,1.6993,-1.0596;-3.1348,.1991,-1.0701;-1.8934,-3.1224,-.144;-1.3506,-2.8872,-.9238;-1.2562,-3.0834,.5972;-2.5415,.8259,1.9093;-2.5144,1.6368,1.3631;-2.9953,.1656,1.3465;-3.6181,-1.0591,.1455;-4.5219,-1.396,.1652;-3.0252,-1.8473,.0529;1.8408,-3.3983,-.4084;2.6225,-2.8072,-.4804;1.2169,-3.0641,-1.0849;-.0846,.324,-1.2531;-1.0288,.5308,-1.4555;-.0677,.1494,-.2819;.2204,-2.8244,1.6827;.4299,-3.3159,2.486;.9036,-3.0723,1.0096;.012,-.0892,1.4655;.05,-1.0555,1.6347;-.8897,.2183,1.7191;-.0761,-2.2853,-2.1069;-.039,-1.3226,-1.8948;-.105,-2.352,-3.069;2.3082,1.3151,1.6853;2.878,.9731,2.3846;2.7777,4.2342,.5583;1.4674,.7993,1.728;2.1554,3.0379,1.3131; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF183 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9648,3.9461,.9913;-1.4742,3.2174,-.1767;.2073,2.2577,-1.0641;4.0007,-1.6796,-.6505;4.5052,-1.8915,-1.4453;2.7767,.7537,-1.0204;2.6967,1.0026,-.0762;3.5744,-.8106,-.8382;1.8553,.6306,-1.305;-2.3787,3.0266,.1742;-2.8462,3.8695,.2115;.0942,3.2167,-.9297;.7789,3.4744,-.2744;-2.7566,.9067,-1.6325;-2.7642,1.6993,-1.0596;-3.1348,.1991,-1.0701;-1.8934,-3.1224,-.144;-1.3505,-2.8872,-.9238;-1.2562,-3.0834,.5971;-2.5415,.8259,1.9093;-2.5144,1.6368,1.3631;-2.9953,.1656,1.3465;-3.6181,-1.0591,.1455;-4.5219,-1.396,.1652;-3.0252,-1.8473,.0529;1.8408,-3.3983,-.4084;2.6225,-2.8072,-.4804;1.2169,-3.0641,-1.0849;-.0846,.324,-1.2531;-1.0288,.5308,-1.4555;-.0677,.1494,-.2819;.2204,-2.8244,1.6827;.4299,-3.3159,2.486;.9036,-3.0723,1.0096;.012,-.0892,1.4655;.05,-1.0555,1.6347;-.8897,.2183,1.7191;-.0761,-2.2853,-2.1069;-.039,-1.3225,-1.8948;-.105,-2.352,-3.069;2.3082,1.3151,1.6853;2.878,.9731,2.3846;2.7777,4.2342,.5583;1.4674,.7993,1.728;2.1554,3.0379,1.3131; Optimization 15-agua/ CONF183 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/CONF183/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7975 0.9651 0.9822 0.9888 1.7397 0.9749 0.965 0.9859 1.7888 0.9797 1.7654 0.9722 1.8308 0.9646 1.8527 1.8339 0.9822 0.978 0.9799 1.7771 1.815 0.9787 0.9782 1.7163 1.8402 1.851 0.9781 0.9791 1.7703 1.8249 0.9648 0.9907 0.9826 0.9791 1.7307 1.8229 0.9876 0.9869 1.7678 1.7654 0.9647 0.9906 1.7778 0.9817 0.9859 1.7252 0.9865 0.9648 0.9647 0.9874 1.7691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 7 7 7 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 45 44 45 45 108.5483 96.6686 105.0471 105.2334 110.0402 103.9234 99.3545 103.7024 110.26 106.7651 95.2903 116.355 123.4316 126.966 82.7272 99.4763 109.8551 105.6158 104.2437 96.9315 99.5142 103.4637 106.177 108.2365 167.138 165.8393 104.5343 101.4574 98.0008 83.3788 120.3475 109.2428 122.7291 113.0253 106.5447 104.5351 112.1758 99.0162 104.7801 98.3526 101.0705 126.1807 96.7 92.6881 106.7674 123.3832 107.2631 107.7759 99.8495 96.8393 107.3422 116.6208 124.8772 89.4852 101.9524 126.7124 105.647 123.4138 106.4392 120.7684 97.6515 88.9766 106.6427 123.2827 116.3799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 35 1 10 6 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 35 1 2 7 8 13 15 16 21 22 25 27 28 30 31 34 36 37 39 44 45 2 7 8 13 15 16 21 22 25 27 28 30 31 34 36 37 39 44 45 12 41 6 12 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 41 6 12 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 14 2 17 4 3 4 4 3 1 2 1 2 1 1 4 1 4 2 2 14 2 17 4 3 4 4 3 1 2 1 2 1 1 4 1 4 2 2 -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 -2 168.5947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5335 178.4972 181.2729 168.4924 173.4561 174.5141 172.1182 175.5385 177.8781 173.5652 177.08 177.1178 177.724 172.9008 177.7939 180.7597 174.7968 171.5416 183.8431 172.1464 175.0926 177.2518 171.263 173.8637 184.5361 176.7531 178.2618 178.6392 187.5318 174.431 180.3403 167.8976 174.4496 189.0491 170.4429 190.4971 175.3648 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 9 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 2 3 2 3 7 42 44 7 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 7 42 45 7 42 45 7 42 45 -161.5371 92.6449 89.8983 -15.9196 54.3568 -178.8285 -42.6658 -55.2571 71.5576 -152.2797 -154.7688 97.5033 88.5534 -19.1745 -74.9214 179.5682 36.926 -68.5844 28.3908 -84.4781 159.0185 140.5937 27.7248 -88.7786 -165.2922 85.3704 -39.3583 -148.6956 42.0081 -67.3293 134.9124 35.611 -111.5549 149.1437 18.5719 -80.7295 -107.3866 -7.3453 110.0614 -149.8973 -15.8781 84.1632 -22.3254 101.0007 -133.6659 75.7859 -160.888 -35.5546 62.4796 165.8977 -42.8243 60.5938 -19.6063 94.2535 9.5813 -102.7841 -5.8072 -95.131 125.9079 103.8916 14.5679 -124.3933 48.6115 -57.2787 -178.5241 -155.4927 -39.0192 68.7176 16.8305 -104.6271 124.2593 -85.7181 152.8243 21.7107 -46.6977 -157.2475 54.8767 59.2263 -51.3235 160.8008 137.8617 -92.0905 45.1631 29.7465 159.7944 -62.9521 -146.8072 -45.1447 77.7028 -32.8788 68.7837 -168.3688 102.1975 -10.1011 -137.1302 -0.3038 -112.6024 120.3685 -61.0258 -152.0017 72.8669 45.2033 -45.7725 179.0961 -51.7176 54.1103 -155.7603 169.33 -84.842 65.2874 45.6796 151.5075 -58.3631 -22.8462 -146.7476 66.3781 88.9207 -34.9807 178.145 -127.2661 108.8325 -38.0419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00021 0.00047 0.00068 0.00088 0.00100 0.00105 0.00120 0.00126 0.00135 0.00147 0.00157 0.00168 0.00215 0.00221 0.00266 0.00285 0.00318 0.00352 0.00354 0.00396 0.00401 0.00409 0.00444 0.00465 0.00507 0.00540 0.00542 0.00562 0.00581 0.00625 0.00633 0.00668 0.00683 0.00737 0.00756 0.00768 0.00803 0.00846 0.00868 0.00881 0.00921 0.00956 0.00960 0.01002 0.01037 0.01049 0.01075 0.01097 0.01115 0.01124 0.01168 0.01197 0.01219 0.01253 0.01277 0.01314 0.01321 0.01333 0.01374 0.01382 0.01404 0.01434 0.01453 0.01490 0.01523 0.01576 0.01615 0.01645 0.01695 0.01728 0.01758 0.01784 0.01873 0.01901 0.01911 0.01994 0.02039 0.02227 0.02442 0.03337 0.04012 0.04025 0.04291 0.04358 0.04487 0.04509 0.04555 0.04771 0.04851 0.04920 0.05122 0.05420 0.05631 0.06339 0.07098 0.07530 0.08474 0.10687 0.34765 0.35856 0.37710 0.38844 0.40390 0.40807 0.41597 0.42017 0.42602 0.43709 0.44064 0.44396 0.44693 0.45411 0.45707 0.46091 0.46191 0.46360 0.46434 0.46879 0.47118 0.47727 0.48831 0.52635 0.52674 0.52817 0.52833 0.52850 0.52860 0.52889 Angle between quadratic step and forces= 68.64 degrees. 1 2 3 0.00121850 0.00000175 0.00000000 0.00000505 0.00000065 0.00000065 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 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 3.39675 1.82382 1.85607 1.86863 3.28759 1.84233 1.82361 1.86310 3.38042 1.85134 3.33605 1.83711 3.45963 1.82282 3.50115 3.46559 1.85600 1.84808 1.85166 3.35818 3.42982 1.84955 1.84846 3.24326 3.47742 3.49782 1.84842 1.85024 3.34530 3.44852 1.82311 1.87221 1.85691 1.85019 3.27063 3.44481 1.86621 1.86501 3.34061 3.33616 1.82305 1.87197 3.35950 1.85507 1.86308 3.26016 1.86419 1.82328 1.82305 1.86584 3.34314 1.89453 1.68718 1.83342 1.83667 1.92056 1.81381 1.73406 1.80995 1.92440 1.86340 1.66313 2.03078 2.15429 2.21597 1.44386 1.73619 1.91733 1.84334 1.81940 1.69177 1.73685 1.80578 1.85314 1.88908 2.91711 2.89444 1.82447 1.77077 1.71044 1.45523 2.10046 1.90665 2.14203 1.97266 1.85956 1.82448 1.95784 1.72816 1.82876 1.71658 1.76401 2.20227 1.68773 1.61771 1.86344 2.15344 1.87209 1.88104 1.74270 1.69017 1.87347 2.03542 2.17952 1.56181 1.77941 2.21155 1.84389 2.15398 1.85771 2.10781 1.70434 1.55293 1.86127 2.15169 2.03121 2.94253 3.06364 3.11536 3.16381 2.94075 3.02738 3.04585 3.00403 3.06372 3.10456 3.02928 3.09063 3.09129 3.10187 3.01769 3.10309 3.15485 3.05078 2.99397 3.20867 3.00452 3.05594 3.09363 2.98910 3.03449 3.22076 3.08492 3.11126 3.11784 3.27305 3.04440 3.14753 2.93037 3.04472 3.29953 2.97479 3.32480 3.06069 -2.81935 1.61696 1.56902 -0.27785 0.94871 -3.12115 -0.74466 -0.96442 1.24892 -2.65778 -2.70123 1.70175 1.54555 -0.33466 -1.30763 3.13406 0.64448 -1.19702 0.49551 -1.47442 2.77540 2.45382 0.48389 -1.54948 -2.88489 1.48999 -0.68693 -2.59523 0.73318 -1.17512 2.35466 0.62153 -1.94700 2.60305 0.32414 -1.40899 -1.87425 -0.12820 1.92093 -2.61620 -0.27713 1.46892 -0.38965 1.76279 -2.33291 1.32271 -2.80802 -0.62054 1.09048 2.89546 -0.74742 1.05756 -0.34220 1.64503 0.16723 -1.79392 -0.10136 -1.66035 2.19751 1.81325 0.25426 -2.17107 0.84843 -0.99970 -3.11583 -2.71386 -0.68101 1.19935 0.29375 -1.82609 2.16873 -1.49606 2.66729 0.37892 -0.81503 -2.74449 0.95778 1.03369 -0.89576 2.80650 2.40614 -1.60728 0.78824 0.51917 2.78894 -1.09872 -2.56227 -0.78792 1.35617 -0.57384 1.20050 -2.93859 1.78368 -0.17630 -2.39337 -0.00530 -1.96528 2.10083 -1.06510 -2.65293 1.27177 0.78895 -0.79888 3.12582 -0.90264 0.94440 -2.71853 2.95537 -1.48077 1.13948 0.79726 2.64430 -1.01863 -0.39874 -2.56123 1.15852 1.55196 -0.61053 3.10922 -2.22121 1.89948 -0.66396 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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1.14210 0.79768 2.64361 -1.01763 -0.39643 -2.56156 1.15903 1.55231 -0.61282 3.10777 -2.21959 1.89846 -0.66413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.004470 0.001219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.212029e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1447.3888659877 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) -0.0489403493 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.704275 0.000000 3.188121 2.129689 0.000000 6.203868 7.360588 5.483016 0.000000 6.816730 7.966326 5.986109 0.965010 0.000000 3.859741 4.985128 2.977611 2.748743 3.188265 0.000000 3.215515 4.723505 2.957807 3.037092 3.677030 0.979687 0.000000 5.344511 6.492336 4.561098 0.985912 1.550239 1.765364 2.153724 0.000000 4.034546 4.364636 2.328485 3.219872 3.660894 0.972159 1.534957 2.291329 0.000000 4.514328 0.988834 2.968501 7.970247 8.613866 5.759497 5.469857 7.154663 5.084900 0.000000 4.874381 1.567957 3.680851 8.855225 9.485623 6.545468 6.247072 8.014356 5.907187 0.964594 0.000000 2.778756 1.739718 0.974919 6.269950 6.768795 3.642912 3.521926 5.323519 3.151301 2.714768 3.220900 0.000000 1.797482 2.269784 1.559038 6.089707 6.636927 3.456880 3.134828 5.147229 3.210626 3.220631 3.678810 0.982155 0.000000 6.197827 3.017096 3.306450 7.301622 7.784481 5.569131 5.671788 6.607713 4.631746 2.810830 3.490895 3.735849 4.575669 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5.869954 5.443258 6.921630 5.217782 1.833909 2.534004 3.815392 4.111413 3.092759 2.436303 2.893527 5.030636 5.201027 4.944681 0.978144 0.000000 6.246601 3.734604 4.521540 7.505690 8.263311 6.266059 5.926461 6.991891 5.547477 3.152729 3.876801 4.902534 5.274457 3.079060 2.862646 2.420853 3.774470 4.144675 3.760503 0.979105 1.547935 0.000000 7.545568 4.794611 5.205577 7.685357 8.319363 6.748273 6.646538 7.263772 5.909083 4.269608 4.989104 5.763621 6.329494 2.787082 3.128862 1.814981 2.704808 3.102761 3.143306 2.797011 3.157330 1.824879 0.000000 8.443762 5.539732 6.101320 8.566240 9.183031 7.700428 7.610502 8.179279 6.851090 4.914511 5.525895 6.616933 7.211970 3.413292 3.764326 2.448319 3.159992 3.669755 3.701171 3.449734 3.829249 2.482875 0.964750 0.000000 7.703475 5.301847 5.343042 7.062950 7.678074 6.448171 6.393610 6.739707 5.639408 4.918109 5.721853 6.028288 6.549727 3.240014 3.726153 2.336868 1.716259 2.199877 2.225548 3.290318 3.757242 2.392918 0.990732 1.567371 0.000000 7.477592 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2.159493 5.552376 6.040863 3.836744 4.000491 4.834236 2.889736 3.272222 4.150790 2.958328 3.650681 1.777074 2.129290 2.166505 3.976555 3.473988 4.162575 3.700975 3.372620 3.442578 3.434434 4.305918 3.451980 4.976793 5.042252 4.254806 0.987557 0.000000 4.490722 3.376674 2.265561 4.475733 5.140975 3.000168 2.900316 3.807347 2.230727 3.718531 4.669389 3.139175 3.431107 3.102918 3.205997 3.167174 3.749226 3.358346 3.554727 3.373251 3.302230 3.350012 3.774759 4.735871 3.584100 4.030426 4.002185 3.552652 0.986921 1.564150 0.000000 7.025652 6.544618 5.776983 4.587466 5.386502 5.161793 4.885853 4.654020 4.851391 6.577628 7.508471 6.582977 6.619453 5.811585 6.073859 5.289296 2.809614 3.043948 1.850965 4.583008 5.242488 4.403805 4.495996 5.180077 3.760944 2.707026 3.232531 2.951294 4.315576 4.760865 3.575734 0.000000 7.571334 7.307445 6.611962 5.026432 5.838820 5.862014 5.509266 5.216741 5.654855 7.311612 8.218041 7.379303 7.338211 6.704195 6.922808 6.140665 3.514580 3.870444 2.542641 5.129914 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2.146509 2.183816 3.888670 4.835786 3.519369 3.579920 3.540708 4.019719 0.986485 0.000000 7.774032 6.423223 5.036544 4.812248 4.909369 4.705952 5.297072 4.570618 3.981221 6.679642 7.548715 5.968816 6.522090 4.440028 5.246147 4.436555 3.513851 2.537694 3.911634 6.388975 6.431104 5.847073 4.934228 5.557269 4.304463 3.458246 3.787737 2.488178 3.234028 3.430332 3.745176 4.786212 5.663303 4.262758 5.069107 4.881537 5.490684 0.964836 1.562937 0.000000 2.742522 4.625157 3.586349 4.157932 4.990978 2.802782 1.830759 3.534113 3.100896 5.213440 5.938445 3.918713 3.292706 6.068490 5.780253 6.201925 6.378962 6.152471 5.765074 4.879472 4.844020 5.437177 6.567290 7.504099 6.411755 5.178657 4.667167 5.295518 3.916840 4.649203 3.297484 4.636199 5.061107 4.656057 2.700505 3.274387 3.380933 5.747045 5.028308 6.471048 0.000000 3.407906 5.526195 4.547193 4.184288 5.051873 3.413542 2.467668 3.748673 3.843968 6.061050 6.773387 4.875272 4.211104 6.920271 6.650151 6.977669 6.777392 6.612679 6.061516 5.442342 5.528302 6.018745 7.165436 8.080699 6.945443 5.290143 4.750134 5.576326 4.736104 5.495885 4.057767 4.687888 4.939469 4.706799 3.191700 3.560206 3.899802 6.286268 5.664993 7.049525 0.964716 0.000000 0.965123 4.433152 3.625739 6.158712 6.672556 3.821857 3.294372 5.294823 4.160422 5.309894 5.646407 3.232796 2.294797 6.819107 6.305275 7.341112 8.742564 8.363830 8.355951 6.460378 5.949828 7.106512 8.312429 9.227065 8.421073 7.750363 7.119324 7.642124 5.173360 5.679818 5.048579 7.591341 8.138309 7.556561 5.211941 6.048134 5.561037 7.599442 6.695479 8.052678 3.164165 3.739065 0.000000 3.269931 4.257720 3.392829 4.268410 5.151550 3.044712 2.192696 3.690080 3.062372 4.708303 5.507599 3.846216 3.411791 5.398767 5.146582 5.419395 5.493522 5.344401 4.875654 4.013094 4.085241 4.523541 5.640970 6.567622 5.476644 4.724770 4.383817 4.785486 3.394317 4.054339 2.611211 3.832475 4.311031 3.977812 1.725201 2.336170 2.427655 5.157849 4.460536 5.950984 0.987359 1.565619 3.858024 0.000000 0.982187 3.927550 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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:-2.8651,3.4586,.6169;-3.516,-.0104,-.5074;-1.8679,1.0966,-1.278;3.2266,2.9408,-.437;3.7023,3.2873,-1.2017;.5521,2.8175,-1.0592;.2042,2.8775,-.1454;2.2813,2.9049,-.7144;.3097,1.9187,-1.3394;-3.7504,-.9015,-.1483;-4.7105,-.9785,-.1997;-2.7959,1.3932,-1.2408;-2.8083,2.1439,-.6076;-1.8157,-2.1772,-1.7389;-2.5908,-1.8391,-1.2478;-1.3843,-2.7952,-1.1128;2.0492,-3.0044,.1513;2.1343,-2.4382,-.6424;2.207,-2.3845,.8913;-1.9888,-1.9013,1.7953;-2.6603,-1.5598,1.1715;-1.5251,-2.6046,1.2964;-.5598,-3.7151,.2169;-.6301,-4.6762,.261;.408,-3.503,.2092;3.8676,.2734,-.0469;3.6621,1.2265,-.1694;3.371,-.1786,-.7594;-.2194,.0277,-1.2767;-.7778,-.7533,-1.5081;-.1462,.0022,-.2928;2.4801,-.8984,1.9605;2.9357,-.8845,2.8107;3.0507,-.4001,1.3223;-.0626,.0324,1.4704;.8122,-.326,1.7351;-.7378,-.6538,1.683;2.228,-1.0676,-1.8667;1.3514,-.6301,-1.7511;2.3676,-1.1521,-2.8176;-.4061,2.709,1.5724;.073,3.1092,2.3079;-2.7491,4.3037,.1655;-.2905,1.7322,1.6578;-1.9943,3.2681,1.0292; 0.2930696 0.2743520 0.1857408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.67D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22810933096 -1147.22810933 1 1.143314786420e+03 -5.606311274000e+03 1.868413529775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13768 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.60D+01 1.36D+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= 2.03D+00 1.22D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.01D-02 1.18D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.54D-05 5.83D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.03D-07 2.38D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-10 6.26D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.63D-14 1.83D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 9.40D-16 2.23D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.70D-15 3.79D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.48D-16 1.79D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.08D-15 2.51D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.92D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 770 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.137 0.313 172.158 0.644 0.330 163.216 158.715 0.387 158.867 1.283 0.133 152.318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18177.600S Thu Jul 18 14:47:38 2024 -19.12965 -19.12912 -19.12812 -19.12667 -19.12659 -19.12332 -19.12159 -19.12010 -19.11901 -19.11892 -19.11623 -19.11581 -19.11346 -19.11339 -19.11163 -1.03015 -1.02388 -1.02165 -1.01872 -1.01624 -1.01488 -1.01377 -1.00862 -1.00549 -1.00252 -0.99869 -0.99731 -0.99183 -0.99082 -0.98930 -0.54455 -0.54425 -0.54312 -0.54002 -0.53733 -0.53626 -0.53362 -0.53143 -0.52948 -0.52664 -0.52479 -0.52364 -0.52006 -0.51886 -0.51748 -0.44597 -0.44042 -0.43463 -0.42193 -0.41899 -0.41172 -0.40631 -0.39882 -0.39596 -0.39047 -0.38844 -0.38534 -0.37623 -0.37393 -0.36238 -0.33145 -0.32989 -0.32898 -0.32846 -0.32575 -0.32396 -0.32314 -0.32191 -0.32027 -0.31880 -0.31850 -0.31625 -0.31604 -0.31491 -0.31316 -0.00149 0.02750 0.02830 0.04278 0.05547 0.05894 0.06785 0.07612 0.08057 0.09556 0.09907 0.10380 0.10914 0.11172 0.11513 0.12230 0.12829 0.13233 0.13290 0.13903 0.14253 0.14653 0.15065 0.15546 0.16036 0.16724 0.17019 0.17296 0.18253 0.18358 0.18704 0.18955 0.19317 0.19873 0.20292 0.20822 0.21013 0.21389 0.21614 0.21922 0.22089 0.22478 0.23284 0.23445 0.23816 0.24356 0.24885 0.25140 0.25516 0.25572 0.26223 0.26456 0.26727 0.27090 0.27303 0.27586 0.27795 0.28009 0.28398 0.28710 0.29048 0.29178 0.29633 0.29712 0.30125 0.30275 0.30566 0.30866 0.31606 0.32378 0.34089 0.35189 0.35834 0.35954 0.37317 0.37942 0.38429 0.40604 0.41827 0.42940 0.44905 0.45109 0.46481 0.47128 0.47249 0.48942 0.49937 0.50686 0.51645 0.52164 0.52839 0.53229 0.54154 0.54408 0.55678 0.56049 0.56346 0.56668 0.57622 0.58275 0.58495 0.59459 0.60046 0.60423 0.61488 0.62290 0.62794 0.63777 0.64352 0.64746 0.65563 0.66091 0.67046 0.68255 0.68494 0.69781 0.70516 0.71048 0.72100 0.77165 0.94256 0.95002 0.95875 0.96466 0.96929 0.97723 0.98146 0.99092 0.99641 1.00463 1.00963 1.01408 1.02063 1.02253 1.03217 1.03826 1.04336 1.04725 1.05369 1.06035 1.06494 1.07154 1.07475 1.07672 1.08394 1.08762 1.08896 1.09239 1.09926 1.10202 1.10657 1.10941 1.11670 1.12484 1.13170 1.13819 1.14181 1.15010 1.15252 1.16147 1.16748 1.17594 1.18960 1.20884 1.24051 1.24697 1.25442 1.26846 1.27894 1.28290 1.28665 1.29133 1.29419 1.30558 1.31034 1.31975 1.32218 1.32506 1.32798 1.33532 1.33848 1.35257 1.35496 1.36813 1.37690 1.38945 1.39656 1.40124 1.40933 1.41635 1.42403 1.43736 1.44617 1.45005 1.45498 1.46108 1.47614 1.48389 1.48934 1.50088 1.50376 1.51646 1.52529 1.53130 1.53905 1.55661 1.56099 1.57693 1.58356 1.59257 1.59896 1.60303 1.61954 1.62629 1.63484 1.64634 1.65987 1.66753 1.67860 1.68915 1.69529 1.70543 1.71678 1.72469 1.72936 1.73391 1.73784 1.75114 1.76110 1.76957 1.77024 1.77790 1.80322 1.81030 1.81780 1.82713 1.83934 1.84988 1.86251 1.89204 2.02746 2.03386 2.04572 2.04776 2.06187 2.06759 2.06921 2.16933 2.17229 2.20321 2.23795 2.24414 2.27142 2.28937 2.29717 2.33759 2.34628 2.35381 2.35687 2.36201 2.37522 2.38635 2.38748 2.39713 2.41153 2.43806 2.44437 2.45246 2.47448 2.51996 2.53777 2.55140 2.56137 2.56734 2.57870 2.59209 2.62875 2.67775 2.68498 2.69094 2.70821 2.71871 2.72760 2.73496 2.74019 2.74797 2.75506 2.76043 2.76559 2.79158 2.79591 2.80586 2.80874 2.82127 2.84340 2.86201 2.87689 2.90482 2.92808 2.97329 3.07096 3.07804 3.08248 3.08646 3.08842 3.08970 3.09491 3.10446 3.10691 3.10998 3.11270 3.11575 3.12252 3.12723 3.13205 3.14199 3.14475 3.14840 3.15907 3.16557 3.16817 3.17111 3.17591 3.18267 3.18834 3.19461 3.19756 3.20146 3.21206 3.21713 3.30616 3.30811 3.30957 3.31131 3.31607 3.31925 3.32357 3.32438 3.33550 3.34446 3.34603 3.36949 3.38036 3.39294 3.39462 3.68525 3.68659 3.70635 3.71545 3.72032 3.73374 3.73872 3.74236 3.74810 3.75242 3.76081 3.76227 3.76818 3.78547 3.83463 3.90160 3.91340 3.91942 3.92247 3.92564 3.92975 3.93563 3.93825 3.95068 3.95449 3.95642 3.96137 3.97891 3.99315 4.04710 5.00382 5.00735 5.01129 5.01792 5.02717 5.02802 5.03240 5.03286 5.04564 5.04637 5.06541 5.06849 5.07272 5.14157 5.24686 5.38013 5.38522 5.40197 5.42215 5.43054 5.43462 5.44683 5.45329 5.46150 5.46347 5.47787 5.50111 5.52352 5.53598 5.57481 5.64942 5.65853 5.66738 5.67035 5.67163 5.67444 5.67948 5.69498 5.70663 5.72532 5.75057 5.76660 5.78652 5.80494 5.82603 49.87492 49.88361 49.89878 49.91197 49.91322 49.92164 49.92383 49.93084 49.93290 49.94529 49.95398 49.96462 49.97157 49.97369 50.00106 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 -0.735810 0.410048 0.351881 -0.763917 0.323804 -0.718896 0.385945 0.416988 0.342448 -0.775264 0.361248 -0.776901 0.421337 -0.744926 0.357071 0.385921 -0.703321 0.363753 0.350528 -0.750732 0.381664 0.381243 -0.781396 0.354103 0.412260 -0.789809 0.428199 0.376831 -0.853809 0.459026 0.415497 -0.764729 0.356583 0.395284 -0.875089 0.453458 0.425884 -0.764401 0.411173 0.353023 -0.762331 0.342709 0.313200 0.415582 0.414640 -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 -0.007970 -0.023125 0.009497 -0.003968 -0.003683 -0.001934 0.010960 0.012175 -0.015034 0.015221 0.020713 -0.012861 0.004253 -0.000205 -0.004040 -0.00000 5.40292507e-01 1.27597701e-01 4.51936456e-01 1.72137292e+02 3.12927508e-01 1.72157753e+02 6.43887969e-01 3.29617897e-01 1.63215859e+02 -8.1448 -2.6192 -0.0007 -0.0003 0.0009 7.2108 25.1152 32.6377 38.4822 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 24.8829 32.5334 38.4570 42.5402 45.5978 46.3037 52.8744 61.3104 62.2675 63.2017 67.4673 68.9031 75.3958 80.3964 85.1098 90.6648 120.9612 137.4522 154.5380 169.1791 171.2416 175.0507 182.3136 186.7259 191.5328 194.8902 198.9346 210.3507 215.2677 217.1321 227.2583 231.2087 234.0569 240.8520 244.7359 251.9244 256.6025 261.8658 263.8443 265.3745 271.7095 273.7658 280.1351 283.2828 284.8025 300.5164 380.7411 426.7495 430.6290 441.2374 445.8520 458.6791 472.8789 495.3075 516.9491 522.6327 533.7626 547.1065 549.7256 568.5644 587.1858 607.9972 617.2883 630.0302 652.0527 654.5042 663.5218 667.7935 691.4176 696.9474 713.2307 725.1979 732.0117 741.4247 757.9561 765.6084 783.6505 796.2193 823.9871 828.2126 850.0834 869.1189 876.0782 917.2227 1597.0014 1599.3886 1604.1740 1607.0057 1610.4893 1616.7559 1617.5560 1628.6905 1635.0677 1636.3012 1644.9884 1652.0564 1655.0315 1663.8503 1667.5847 3254.8239 3261.6531 3291.5925 3302.4791 3309.2551 3333.6658 3356.6348 3377.9535 3404.7422 3428.5260 3449.9389 3467.4485 3474.8266 3496.4754 3512.1448 3520.1495 3526.0151 3536.6057 3537.3969 3556.3016 3568.3653 3615.0509 3685.2627 3827.7115 3828.7584 3835.0761 3835.4901 3835.7043 3836.5632 3837.4966 5.7048 5.9589 5.9809 6.4949 6.2855 6.5505 5.9601 6.6852 6.0712 6.5321 6.2924 6.6232 7.3596 6.4743 6.6890 6.6667 6.7071 5.6062 5.5508 3.7838 3.8081 3.1301 3.7991 4.1414 4.6203 4.5435 5.3469 4.5164 3.9390 5.6731 3.8084 3.8710 2.6088 2.2705 1.5241 1.8006 3.2527 1.2108 2.7974 1.8293 2.9376 2.5169 1.8342 1.4167 3.7734 4.9747 1.0603 1.0490 1.0590 1.0605 1.0530 1.0726 1.0637 1.0693 1.0320 1.0457 1.0381 1.0562 1.0336 1.0246 1.0400 1.0434 1.0452 1.0493 1.0661 1.0522 1.0602 1.0527 1.0547 1.0427 1.0339 1.0479 1.0515 1.0394 1.0519 1.0497 1.0465 1.0405 1.0370 1.0464 1.0343 1.0356 1.0340 1.0279 1.0759 1.0772 1.0744 1.0745 1.0729 1.0741 1.0736 1.0727 1.0685 1.0677 1.0685 1.0702 1.0680 1.0693 1.0648 1.0663 1.0669 1.0636 1.0585 1.0627 1.0811 1.0658 1.0643 1.0713 1.0653 1.0624 1.0668 1.0626 1.0589 1.0642 1.0617 1.0545 1.0574 1.0752 1.0827 1.0789 1.0702 1.0681 1.0672 1.0668 1.0672 1.0669 1.0667 1.0672 1.0670 0.0021 0.0037 0.0052 0.0069 0.0077 0.0083 0.0098 0.0148 0.0139 0.0154 0.0169 0.0185 0.0246 0.0247 0.0285 0.0323 0.0578 0.0624 0.0781 0.0638 0.0658 0.0565 0.0744 0.0851 0.0999 0.1017 0.1247 0.1177 0.1075 0.1576 0.1159 0.1219 0.0842 0.0776 0.0538 0.0673 0.1262 0.0489 0.1147 0.0759 0.1278 0.1111 0.0848 0.0670 0.1803 0.2647 0.0906 0.1126 0.1157 0.1217 0.1233 0.1330 0.1401 0.1546 0.1625 0.1683 0.1742 0.1863 0.1840 0.1952 0.2113 0.2273 0.2347 0.2454 0.2671 0.2656 0.2750 0.2766 0.2971 0.2984 0.3099 0.3247 0.3320 0.3366 0.3560 0.3625 0.3786 0.3887 0.4148 0.4229 0.4404 0.4609 0.4676 0.5095 1.6167 1.6234 1.6290 1.6349 1.6396 1.6542 1.6551 1.6765 1.6831 1.6844 1.7035 1.7210 1.7236 1.7441 1.7446 6.6553 6.6871 6.7896 6.8016 6.8570 7.0787 7.0748 7.1554 7.3169 7.3783 7.4502 7.5571 7.5596 7.6275 7.7342 7.7510 7.7245 7.7923 7.9272 8.0679 8.0942 8.2405 8.5469 9.2126 9.2139 9.2480 9.2472 9.2463 9.2547 9.2580 2.3321 6.4082 3.1763 0.7054 5.1276 0.2736 1.3890 2.3593 3.1307 1.5328 3.1407 0.9883 1.7612 1.7995 2.5076 4.6045 22.7654 7.1688 9.0335 5.2093 41.5490 7.2527 12.1980 26.3465 37.1931 42.3530 29.1365 29.4101 60.3814 45.5076 93.5736 165.7963 23.5532 79.2832 184.0241 164.7973 53.1369 64.3859 76.1297 178.4517 43.9551 134.5597 63.8349 223.6275 75.6362 7.3812 89.9419 86.7332 189.3306 26.5805 100.9872 138.3082 72.5739 80.9935 9.3344 78.8072 43.2054 130.1435 204.9122 10.5245 71.3878 88.2661 192.2930 108.6176 64.5193 310.6084 155.0195 238.1043 345.5047 251.0437 164.4133 590.1306 107.5607 275.4991 328.2027 434.3704 251.4870 351.3504 69.0303 664.3542 142.3042 136.0060 44.1414 113.1269 170.0150 13.8578 174.3333 349.4090 86.8009 108.7941 160.1542 229.6542 147.2012 21.5341 138.4853 118.8359 43.9692 59.0890 1.1548 1678.8407 490.0653 294.0248 2531.6987 2611.7416 1097.5067 1268.0458 1009.1879 2693.2147 454.4479 498.9430 331.7456 948.3613 847.2082 1064.7006 725.5210 317.0886 151.6256 153.1639 1411.8251 1677.6815 501.0767 517.2878 125.8285 123.2309 117.5556 138.9972 128.6031 136.3103 126.0460 -0.14 -0.23 0.34 0.00 -0.01 -0.10 0.02 0.05 0.02 0.05 -0.03 -0.16 0.04 -0.11 -0.20 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF183/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/ CONF183 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 1447.3888659877 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) -0.0489403493 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.704275 0.000000 3.188121 2.129689 0.000000 6.203868 7.360588 5.483016 0.000000 6.816730 7.966326 5.986109 0.965010 0.000000 3.859741 4.985128 2.977611 2.748743 3.188265 0.000000 3.215515 4.723505 2.957807 3.037092 3.677030 0.979687 0.000000 5.344511 6.492336 4.561098 0.985912 1.550239 1.765364 2.153724 0.000000 4.034546 4.364636 2.328485 3.219872 3.660894 0.972159 1.534957 2.291329 0.000000 4.514328 0.988834 2.968501 7.970247 8.613866 5.759497 5.469857 7.154663 5.084900 0.000000 4.874381 1.567957 3.680851 8.855225 9.485623 6.545468 6.247072 8.014356 5.907187 0.964594 0.000000 2.778756 1.739718 0.974919 6.269950 6.768795 3.642912 3.521926 5.323519 3.151301 2.714768 3.220900 0.000000 1.797482 2.269784 1.559038 6.089707 6.636927 3.456880 3.134828 5.147229 3.210626 3.220631 3.678810 0.982155 0.000000 6.197827 3.017096 3.306450 7.301622 7.784481 5.569131 5.671788 6.607713 4.631746 2.810830 3.490895 3.735849 4.575669 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3.170979 5.432754 6.117918 3.323981 2.523043 4.631666 3.569260 4.675004 5.188584 3.051379 2.146082 6.111129 5.623530 6.459457 7.514301 7.238886 7.044261 5.225841 4.875675 5.897497 7.175099 8.097131 7.231297 6.669859 6.131850 6.623089 4.355206 4.908117 3.978611 6.184407 6.687502 6.244464 3.794188 4.614263 4.169823 6.709089 5.841185 7.304986 1.769115 2.435900 1.545428 2.378421 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:-2.8651,3.4586,.6169;-3.516,-.0104,-.5074;-1.8679,1.0966,-1.278;3.2266,2.9408,-.437;3.7023,3.2873,-1.2017;.5521,2.8175,-1.0592;.2042,2.8775,-.1454;2.2813,2.9049,-.7144;.3097,1.9187,-1.3394;-3.7504,-.9015,-.1483;-4.7105,-.9785,-.1997;-2.7959,1.3932,-1.2408;-2.8083,2.1439,-.6076;-1.8157,-2.1772,-1.7389;-2.5908,-1.8391,-1.2478;-1.3843,-2.7952,-1.1128;2.0492,-3.0044,.1513;2.1343,-2.4382,-.6424;2.207,-2.3845,.8913;-1.9888,-1.9013,1.7953;-2.6603,-1.5598,1.1715;-1.5251,-2.6046,1.2964;-.5598,-3.7151,.2169;-.6301,-4.6762,.261;.408,-3.503,.2092;3.8676,.2734,-.0469;3.6621,1.2265,-.1694;3.371,-.1786,-.7594;-.2194,.0277,-1.2767;-.7778,-.7533,-1.5081;-.1462,.0022,-.2928;2.4801,-.8984,1.9605;2.9357,-.8845,2.8107;3.0507,-.4001,1.3223;-.0626,.0324,1.4704;.8122,-.326,1.7351;-.7378,-.6538,1.683;2.228,-1.0676,-1.8667;1.3514,-.6301,-1.7511;2.3676,-1.1521,-2.8176;-.4061,2.709,1.5724;.073,3.1092,2.3079;-2.7491,4.3037,.1655;-.2905,1.7322,1.6578;-1.9943,3.2681,1.0292; 0.2930696 0.2743520 0.1857408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.67D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22810933099 -1147.22810933 1 1.143314728299e+03 -5.606311258225e+03 1.868413572121e+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. PT231.700S Thu Jul 18 14:47:54 2024 -19.12964 -19.12912 -19.12812 -19.12667 -19.12659 -19.12332 -19.12159 -19.12009 -19.11900 -19.11892 -19.11623 -19.11581 -19.11346 -19.11339 -19.11163 -1.03015 -1.02388 -1.02165 -1.01872 -1.01624 -1.01488 -1.01376 -1.00862 -1.00549 -1.00252 -0.99869 -0.99731 -0.99182 -0.99082 -0.98930 -0.54455 -0.54425 -0.54312 -0.54002 -0.53733 -0.53626 -0.53362 -0.53143 -0.52948 -0.52663 -0.52479 -0.52364 -0.52006 -0.51886 -0.51748 -0.44597 -0.44042 -0.43463 -0.42193 -0.41899 -0.41172 -0.40631 -0.39882 -0.39596 -0.39047 -0.38844 -0.38534 -0.37623 -0.37393 -0.36238 -0.33145 -0.32989 -0.32898 -0.32846 -0.32575 -0.32396 -0.32314 -0.32191 -0.32027 -0.31880 -0.31850 -0.31625 -0.31604 -0.31491 -0.31316 -0.00149 0.02750 0.02830 0.04278 0.05547 0.05894 0.06785 0.07612 0.08057 0.09556 0.09907 0.10380 0.10914 0.11172 0.11513 0.12230 0.12829 0.13233 0.13290 0.13903 0.14253 0.14653 0.15065 0.15546 0.16036 0.16724 0.17019 0.17296 0.18253 0.18358 0.18704 0.18955 0.19317 0.19873 0.20292 0.20822 0.21013 0.21389 0.21614 0.21922 0.22089 0.22478 0.23284 0.23445 0.23816 0.24356 0.24885 0.25140 0.25516 0.25572 0.26223 0.26456 0.26727 0.27090 0.27303 0.27586 0.27795 0.28009 0.28398 0.28710 0.29048 0.29178 0.29633 0.29712 0.30125 0.30275 0.30566 0.30866 0.31606 0.32378 0.34089 0.35189 0.35834 0.35954 0.37317 0.37942 0.38429 0.40604 0.41827 0.42940 0.44905 0.45109 0.46481 0.47128 0.47249 0.48942 0.49937 0.50686 0.51645 0.52164 0.52839 0.53229 0.54154 0.54408 0.55678 0.56049 0.56346 0.56668 0.57622 0.58275 0.58495 0.59459 0.60046 0.60423 0.61488 0.62290 0.62794 0.63777 0.64352 0.64746 0.65563 0.66091 0.67046 0.68255 0.68494 0.69781 0.70516 0.71048 0.72100 0.77165 0.94256 0.95002 0.95875 0.96466 0.96929 0.97723 0.98146 0.99092 0.99641 1.00463 1.00963 1.01408 1.02063 1.02253 1.03217 1.03826 1.04336 1.04725 1.05369 1.06035 1.06494 1.07154 1.07475 1.07672 1.08394 1.08762 1.08896 1.09239 1.09926 1.10202 1.10657 1.10941 1.11670 1.12484 1.13170 1.13819 1.14181 1.15010 1.15252 1.16147 1.16748 1.17594 1.18960 1.20884 1.24051 1.24697 1.25442 1.26846 1.27894 1.28290 1.28665 1.29133 1.29419 1.30558 1.31034 1.31975 1.32218 1.32506 1.32798 1.33532 1.33848 1.35257 1.35496 1.36813 1.37690 1.38945 1.39656 1.40124 1.40933 1.41635 1.42403 1.43736 1.44617 1.45005 1.45498 1.46108 1.47614 1.48389 1.48934 1.50088 1.50376 1.51646 1.52529 1.53130 1.53905 1.55661 1.56099 1.57693 1.58356 1.59257 1.59896 1.60303 1.61954 1.62629 1.63484 1.64634 1.65987 1.66753 1.67860 1.68915 1.69529 1.70543 1.71678 1.72469 1.72936 1.73391 1.73784 1.75114 1.76111 1.76957 1.77024 1.77790 1.80322 1.81030 1.81780 1.82713 1.83934 1.84988 1.86251 1.89204 2.02746 2.03386 2.04572 2.04776 2.06187 2.06759 2.06921 2.16933 2.17229 2.20321 2.23795 2.24414 2.27142 2.28937 2.29717 2.33759 2.34628 2.35381 2.35687 2.36201 2.37522 2.38635 2.38748 2.39713 2.41153 2.43806 2.44437 2.45246 2.47448 2.51996 2.53777 2.55140 2.56137 2.56734 2.57870 2.59209 2.62875 2.67775 2.68498 2.69094 2.70821 2.71871 2.72761 2.73496 2.74019 2.74797 2.75506 2.76043 2.76559 2.79158 2.79591 2.80586 2.80874 2.82127 2.84340 2.86201 2.87689 2.90482 2.92808 2.97329 3.07096 3.07804 3.08248 3.08646 3.08842 3.08970 3.09491 3.10446 3.10691 3.10998 3.11270 3.11575 3.12252 3.12723 3.13205 3.14199 3.14475 3.14840 3.15907 3.16557 3.16817 3.17111 3.17591 3.18267 3.18834 3.19461 3.19756 3.20146 3.21206 3.21713 3.30616 3.30811 3.30957 3.31131 3.31607 3.31925 3.32357 3.32438 3.33550 3.34446 3.34603 3.36949 3.38036 3.39294 3.39462 3.68525 3.68659 3.70635 3.71545 3.72032 3.73374 3.73872 3.74236 3.74810 3.75242 3.76081 3.76228 3.76818 3.78547 3.83463 3.90160 3.91340 3.91942 3.92247 3.92564 3.92975 3.93563 3.93825 3.95068 3.95449 3.95642 3.96137 3.97891 3.99315 4.04710 5.00382 5.00735 5.01129 5.01792 5.02717 5.02802 5.03240 5.03286 5.04564 5.04637 5.06541 5.06849 5.07272 5.14157 5.24687 5.38013 5.38522 5.40197 5.42215 5.43054 5.43462 5.44683 5.45329 5.46151 5.46347 5.47787 5.50111 5.52352 5.53598 5.57481 5.64942 5.65853 5.66738 5.67035 5.67163 5.67444 5.67949 5.69498 5.70663 5.72532 5.75057 5.76660 5.78652 5.80495 5.82603 49.87492 49.88361 49.89878 49.91197 49.91322 49.92164 49.92383 49.93085 49.93290 49.94528 49.95398 49.96462 49.97157 49.97369 50.00106 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 -0.735810 0.410047 0.351881 -0.763917 0.323804 -0.718896 0.385945 0.416988 0.342448 -0.775262 0.361247 -0.776900 0.421336 -0.744925 0.357071 0.385921 -0.703320 0.363752 0.350528 -0.750733 0.381664 0.381243 -0.781395 0.354103 0.412259 -0.789809 0.428199 0.376831 -0.853808 0.459025 0.415496 -0.764730 0.356584 0.395285 -0.875088 0.453457 0.425884 -0.764402 0.411173 0.353023 -0.762330 0.342709 0.313200 0.415582 0.414640 -0.00000 1.3733 0.3243 1.1487 1.8195 -115.6897 -94.7595 -99.1651 7.6040 -2.0300 3.7236 -12.4849 8.4453 4.0397 7.6040 -2.0300 3.7236 -96.9836 0.4174 17.1153 -24.6775 -13.6344 -22.0985 106.3926 21.1301 15.8673 -10.6151 -3327.3823 -2436.5512 -936.4231 264.7754 0.7596 53.9818 -8.5940 0.0667 66.9970 -1151.7617 -677.2905 -706.3584 -101.3033 -37.9420 -40.7733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF183water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2281093 RMSD=6.919e-09 Dipole=0.3440313,-0.4816507,0.4026123 Quadrupole=7.9132822,-11.2363823,3.3231001,1.9662406,2.0535003,1.0778543 PG=C01 [X(H30O15)] 0 1.9647685539 3.9460564652 0.9913306528 0 -1.4741711936 3.2173680366 -0.1767285464 0 0.20726442 2.2577471305 -1.0641272234 0 4.0006725154 -1.6795621954 -0.6504620315 0 4.505186368 -1.8914773324 -1.445322313 0 2.7767028104 0.7536730256 -1.0203983532 0 2.6966874219 1.0025676519 -0.0762399033 0 3.5744403156 -0.8105892906 -0.8381712497 0 1.8553179626 0.6305550756 -1.3049773294 0 -2.3787382372 3.0265912621 0.1742062029 0 -2.8462131743 3.8695144362 0.2114672877 0 0.0941578784 3.2167066038 -0.9296977719 0 0.778895548 3.4743966589 -0.2744431857 0 -2.7565707904 0.9067351533 -1.6325089558 0 -2.7642048153 1.6992731695 -1.0595905958 0 -3.1347676524 0.1990558533 -1.0701271086 0 -1.8933626909 -3.1224020475 -0.1440408284 0 -1.3505501828 -2.8871793623 -0.9237539778 0 -1.2562473347 -3.0833793726 0.5971501735 0 -2.541517828 0.8258708732 1.9093019815 0 -2.5143745905 1.6368288681 1.3630646754 0 -2.9952609944 0.1655790506 1.3464715056 0 -3.6181344239 -1.0590694515 0.145452412 0 -4.5219332301 -1.3959707654 0.1651567956 0 -3.0251646083 -1.847340771 0.0529036792 0 1.8408125495 -3.3983112235 -0.4084109993 0 2.6224651262 -2.8071983005 -0.4803831767 0 1.2168827109 -3.064106431 -1.0848838486 0 -0.084554327 0.3239890083 -1.2530643445 0 -1.0287704695 0.5307623049 -1.4554743116 0 -0.0676584758 0.1493722664 -0.281860209 0 0.2204057157 -2.824389893 1.6827333167 0 0.4299368153 -3.3158542477 2.4860026491 0 0.9036031598 -3.0723058188 1.009625789 0 0.0120497059 -0.0892191847 1.4655449202 0 0.0500002884 -1.055457257 1.634668941 0 -0.8897063674 0.2183015109 1.7190554279 0 -0.0761436798 -2.2852555478 -2.106890906 0 -0.0389726726 -1.322550458 -1.8948297619 0 -0.1049699067 -2.3520071759 -3.0689834019 0 2.3081953981 1.3151116889 1.6853134133 0 2.8780326523 0.9730729885 2.3845785769 0 2.7777182387 4.23423884 0.5582876525 0 1.4673924871 0.7992593152 1.7280371493 0 2.1554008124 3.0378680808 1.31311537 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9648,3.9461,.9913;-1.4742,3.2174,-.1767;.2073,2.2577,-1.0641;4.0007,-1.6796,-.6505;4.5052,-1.8915,-1.4453;2.7767,.7537,-1.0204;2.6967,1.0026,-.0762;3.5744,-.8106,-.8382;1.8553,.6306,-1.305;-2.3787,3.0266,.1742;-2.8462,3.8695,.2115;.0942,3.2167,-.9297;.7789,3.4744,-.2744;-2.7566,.9067,-1.6325;-2.7642,1.6993,-1.0596;-3.1348,.1991,-1.0701;-1.8934,-3.1224,-.144;-1.3505,-2.8872,-.9238;-1.2562,-3.0834,.5971;-2.5415,.8259,1.9093;-2.5144,1.6368,1.3631;-2.9953,.1656,1.3465;-3.6181,-1.0591,.1455;-4.5219,-1.396,.1652;-3.0252,-1.8473,.0529;1.8408,-3.3983,-.4084;2.6225,-2.8072,-.4804;1.2169,-3.0641,-1.0849;-.0846,.324,-1.2531;-1.0288,.5308,-1.4555;-.0677,.1494,-.2819;.2204,-2.8244,1.6827;.4299,-3.3159,2.486;.9036,-3.0723,1.0096;.012,-.0892,1.4655;.05,-1.0555,1.6347;-.8897,.2183,1.7191;-.0761,-2.2853,-2.1069;-.039,-1.3225,-1.8948;-.105,-2.352,-3.069;2.3082,1.3151,1.6853;2.878,.9731,2.3846;2.7777,4.2342,.5583;1.4674,.7993,1.728;2.1554,3.0379,1.3131; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF183/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/ CONF183 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 1447.3888659877 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) -0.0489403493 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.704275 0.000000 3.188121 2.129689 0.000000 6.203868 7.360588 5.483016 0.000000 6.816730 7.966326 5.986109 0.965010 0.000000 3.859741 4.985128 2.977611 2.748743 3.188265 0.000000 3.215515 4.723505 2.957807 3.037092 3.677030 0.979687 0.000000 5.344511 6.492336 4.561098 0.985912 1.550239 1.765364 2.153724 0.000000 4.034546 4.364636 2.328485 3.219872 3.660894 0.972159 1.534957 2.291329 0.000000 4.514328 0.988834 2.968501 7.970247 8.613866 5.759497 5.469857 7.154663 5.084900 0.000000 4.874381 1.567957 3.680851 8.855225 9.485623 6.545468 6.247072 8.014356 5.907187 0.964594 0.000000 2.778756 1.739718 0.974919 6.269950 6.768795 3.642912 3.521926 5.323519 3.151301 2.714768 3.220900 0.000000 1.797482 2.269784 1.559038 6.089707 6.636927 3.456880 3.134828 5.147229 3.210626 3.220631 3.678810 0.982155 0.000000 6.197827 3.017096 3.306450 7.301622 7.784481 5.569131 5.671788 6.607713 4.631746 2.810830 3.490895 3.735849 4.575669 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7.403378 5.923634 2.770863 3.231814 4.299929 4.495619 3.144275 4.127445 7.708659 8.670280 6.861560 6.955554 6.416212 6.900405 6.175380 3.753676 3.272863 3.271409 6.513089 6.889007 6.258477 5.964807 6.694989 5.127968 0.000000 6.942979 7.291779 5.641598 1.788839 2.305275 3.604887 3.831861 2.240696 3.617543 7.711914 8.658152 6.548408 6.549778 6.637373 7.046984 6.521587 4.539293 3.998478 4.035067 6.751037 7.038096 6.613142 6.510968 7.310999 5.753385 0.982637 0.000000 7.349312 6.893725 5.416815 3.139295 3.509689 4.124638 4.443537 3.270670 3.755871 7.184038 8.140293 6.382257 6.603080 5.644095 6.208018 5.439238 3.249955 2.578561 2.990983 6.182447 6.481784 5.838194 5.376922 6.105677 4.557416 0.979080 1.551478 0.000000 4.728256 3.385436 1.964758 4.589818 5.100095 2.902681 3.095269 3.853264 1.964633 3.821576 4.726771 2.916217 3.410031 2.761022 3.018173 3.058247 4.047139 3.467390 4.050471 4.035978 3.804170 3.905751 4.044118 4.965878 3.881677 4.275043 4.210620 3.633347 0.000000 5.158717 3.008558 2.159493 5.552376 6.040863 3.836744 4.000491 4.834236 2.889736 3.272222 4.150790 2.958328 3.650681 1.777074 2.129290 2.166505 3.976555 3.473988 4.162575 3.700975 3.372620 3.442578 3.434434 4.305918 3.451980 4.976793 5.042252 4.254806 0.987557 0.000000 4.490722 3.376674 2.265561 4.475733 5.140975 3.000168 2.900316 3.807347 2.230727 3.718531 4.669389 3.139175 3.431107 3.102918 3.205997 3.167174 3.749226 3.358346 3.554727 3.373251 3.302230 3.350012 3.774759 4.735871 3.584100 4.030426 4.002185 3.552652 0.986921 1.564150 0.000000 7.025652 6.544618 5.776983 4.587466 5.386502 5.161793 4.885853 4.654020 4.851391 6.577628 7.508471 6.582977 6.619453 5.811585 6.073859 5.289296 2.809614 3.043948 1.850965 4.583008 5.242488 4.403805 4.495996 5.180077 3.760944 2.707026 3.232531 2.951294 4.315576 4.760865 3.575734 0.000000 7.571334 7.307445 6.611962 5.026432 5.838820 5.862014 5.509266 5.216741 5.654855 7.311612 8.218041 7.379303 7.338211 6.704195 6.922808 6.140665 3.514580 3.870444 2.542641 5.129914 5.870181 5.015066 5.192122 5.795972 4.473726 3.221025 3.723621 3.665227 5.243451 5.697326 4.462786 0.964719 0.000000 7.098156 6.827975 5.761493 3.779876 4.515809 4.718857 4.582450 3.957662 4.469265 6.976262 7.930135 6.630826 6.672608 6.017517 6.364153 5.597823 3.025967 2.975472 2.198912 5.279589 5.829532 5.079223 5.024542 5.741051 4.225053 1.730742 2.290174 2.117825 4.198933 4.774190 3.604233 0.990603 1.569511 0.000000 4.507931 3.979879 3.456241 4.787044 5.648855 3.812307 3.282739 4.303267 3.404630 4.134211 5.041225 4.083268 4.039179 4.272601 4.157235 4.051567 3.927030 3.923520 3.365662 2.748639 3.061464 3.020433 3.982649 4.894447 3.783017 4.219736 4.241263 4.099544 2.751529 3.162284 1.765419 2.751680 3.409859 3.146671 0.000000 5.394012 4.884803 4.276161 4.606424 5.480325 4.213934 3.763991 4.312375 3.839704 4.969391 5.888030 4.982902 4.969464 4.733021 4.771512 4.362622 3.348541 3.444165 2.625871 3.214154 3.728028 3.293570 3.958913 4.814353 3.547633 3.587499 3.762927 3.576626 3.203120 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5.528302 6.018745 7.165436 8.080699 6.945443 5.290143 4.750134 5.576326 4.736104 5.495885 4.057767 4.687888 4.939469 4.706799 3.191700 3.560206 3.899802 6.286268 5.664993 7.049525 0.964716 0.000000 0.965123 4.433152 3.625739 6.158712 6.672556 3.821857 3.294372 5.294823 4.160422 5.309894 5.646407 3.232796 2.294797 6.819107 6.305275 7.341112 8.742564 8.363830 8.355951 6.460378 5.949828 7.106512 8.312429 9.227065 8.421073 7.750363 7.119324 7.642124 5.173360 5.679818 5.048579 7.591341 8.138309 7.556561 5.211941 6.048134 5.561037 7.599442 6.695479 8.052678 3.164165 3.739065 0.000000 3.269931 4.257720 3.392829 4.268410 5.151550 3.044712 2.192696 3.690080 3.062372 4.708303 5.507599 3.846216 3.411791 5.398767 5.146582 5.419395 5.493522 5.344401 4.875654 4.013094 4.085241 4.523541 5.640970 6.567622 5.476644 4.724770 4.383817 4.785486 3.394317 4.054339 2.611211 3.832475 4.311031 3.977812 1.725201 2.336170 2.427655 5.157849 4.460536 5.950984 0.987359 1.565619 3.858024 0.000000 0.982187 3.927550 3.170979 5.432754 6.117918 3.323981 2.523043 4.631666 3.569260 4.675004 5.188584 3.051379 2.146082 6.111129 5.623530 6.459457 7.514301 7.238886 7.044261 5.225841 4.875675 5.897497 7.175099 8.097131 7.231297 6.669859 6.131850 6.623089 4.355206 4.908117 3.978611 6.184407 6.687502 6.244464 3.794188 4.614263 4.169823 6.709089 5.841185 7.304986 1.769115 2.435900 1.545428 2.378421 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:-2.8651,3.4586,.6169;-3.516,-.0104,-.5074;-1.8679,1.0966,-1.278;3.2266,2.9408,-.437;3.7023,3.2873,-1.2017;.5521,2.8175,-1.0592;.2042,2.8775,-.1454;2.2813,2.9049,-.7144;.3097,1.9187,-1.3394;-3.7504,-.9015,-.1483;-4.7105,-.9785,-.1997;-2.7959,1.3932,-1.2408;-2.8083,2.1439,-.6076;-1.8157,-2.1772,-1.7389;-2.5908,-1.8391,-1.2478;-1.3843,-2.7952,-1.1128;2.0492,-3.0044,.1513;2.1343,-2.4382,-.6424;2.207,-2.3845,.8913;-1.9888,-1.9013,1.7953;-2.6603,-1.5598,1.1715;-1.5251,-2.6046,1.2964;-.5598,-3.7151,.2169;-.6301,-4.6762,.261;.408,-3.503,.2092;3.8676,.2734,-.0469;3.6621,1.2265,-.1694;3.371,-.1786,-.7594;-.2194,.0277,-1.2767;-.7778,-.7533,-1.5081;-.1462,.0022,-.2928;2.4801,-.8984,1.9605;2.9357,-.8845,2.8107;3.0507,-.4001,1.3223;-.0626,.0324,1.4704;.8122,-.326,1.7351;-.7378,-.6538,1.683;2.228,-1.0676,-1.8667;1.3514,-.6301,-1.7511;2.3676,-1.1521,-2.8176;-.4061,2.709,1.5724;.073,3.1092,2.3079;-2.7491,4.3037,.1655;-.2905,1.7322,1.6578;-1.9943,3.2681,1.0292; 0.2930696 0.2743520 0.1857408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.67D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22810933099 -1147.22810933 1 1.143314728299e+03 -5.606311258225e+03 1.868413572121e+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. PT16505.099S Thu Jul 18 15:06:19 2024 -19.12964 -19.12912 -19.12812 -19.12667 -19.12659 -19.12332 -19.12159 -19.12009 -19.11900 -19.11892 -19.11623 -19.11581 -19.11346 -19.11339 -19.11163 -1.03015 -1.02388 -1.02165 -1.01872 -1.01624 -1.01488 -1.01376 -1.00862 -1.00549 -1.00252 -0.99869 -0.99731 -0.99182 -0.99082 -0.98930 -0.54455 -0.54425 -0.54312 -0.54002 -0.53733 -0.53626 -0.53362 -0.53143 -0.52948 -0.52663 -0.52479 -0.52364 -0.52006 -0.51886 -0.51748 -0.44597 -0.44042 -0.43463 -0.42193 -0.41899 -0.41172 -0.40631 -0.39882 -0.39596 -0.39047 -0.38844 -0.38534 -0.37623 -0.37393 -0.36238 -0.33145 -0.32989 -0.32898 -0.32846 -0.32575 -0.32396 -0.32314 -0.32191 -0.32027 -0.31880 -0.31850 -0.31625 -0.31604 -0.31491 -0.31316 -0.00149 0.02750 0.02830 0.04278 0.05547 0.05894 0.06785 0.07612 0.08057 0.09556 0.09907 0.10380 0.10914 0.11172 0.11513 0.12230 0.12829 0.13233 0.13290 0.13903 0.14253 0.14653 0.15065 0.15546 0.16036 0.16724 0.17019 0.17296 0.18253 0.18358 0.18704 0.18955 0.19317 0.19873 0.20292 0.20822 0.21013 0.21389 0.21614 0.21922 0.22089 0.22478 0.23284 0.23445 0.23816 0.24356 0.24885 0.25140 0.25516 0.25572 0.26223 0.26456 0.26727 0.27090 0.27303 0.27586 0.27795 0.28009 0.28398 0.28710 0.29048 0.29178 0.29633 0.29712 0.30125 0.30275 0.30566 0.30866 0.31606 0.32378 0.34089 0.35189 0.35834 0.35954 0.37317 0.37942 0.38429 0.40604 0.41827 0.42940 0.44905 0.45109 0.46481 0.47128 0.47249 0.48942 0.49937 0.50686 0.51645 0.52164 0.52839 0.53229 0.54154 0.54408 0.55678 0.56049 0.56346 0.56668 0.57622 0.58275 0.58495 0.59459 0.60046 0.60423 0.61488 0.62290 0.62794 0.63777 0.64352 0.64746 0.65563 0.66091 0.67046 0.68255 0.68494 0.69781 0.70516 0.71048 0.72100 0.77165 0.94256 0.95002 0.95875 0.96466 0.96929 0.97723 0.98146 0.99092 0.99641 1.00463 1.00963 1.01408 1.02063 1.02253 1.03217 1.03826 1.04336 1.04725 1.05369 1.06035 1.06494 1.07154 1.07475 1.07672 1.08394 1.08762 1.08896 1.09239 1.09926 1.10202 1.10657 1.10941 1.11670 1.12484 1.13170 1.13819 1.14181 1.15010 1.15252 1.16147 1.16748 1.17594 1.18960 1.20884 1.24051 1.24697 1.25442 1.26846 1.27894 1.28290 1.28665 1.29133 1.29419 1.30558 1.31034 1.31975 1.32218 1.32506 1.32798 1.33532 1.33848 1.35257 1.35496 1.36813 1.37690 1.38945 1.39656 1.40124 1.40933 1.41635 1.42403 1.43736 1.44617 1.45005 1.45498 1.46108 1.47614 1.48389 1.48934 1.50088 1.50376 1.51646 1.52529 1.53130 1.53905 1.55661 1.56099 1.57693 1.58356 1.59257 1.59896 1.60303 1.61954 1.62629 1.63484 1.64634 1.65987 1.66753 1.67860 1.68915 1.69529 1.70543 1.71678 1.72469 1.72936 1.73391 1.73784 1.75114 1.76111 1.76957 1.77024 1.77790 1.80322 1.81030 1.81780 1.82713 1.83934 1.84988 1.86251 1.89204 2.02746 2.03386 2.04572 2.04776 2.06187 2.06759 2.06921 2.16933 2.17229 2.20321 2.23795 2.24414 2.27142 2.28937 2.29717 2.33759 2.34628 2.35381 2.35687 2.36201 2.37522 2.38635 2.38748 2.39713 2.41153 2.43806 2.44437 2.45246 2.47448 2.51996 2.53777 2.55140 2.56137 2.56734 2.57870 2.59209 2.62875 2.67775 2.68498 2.69094 2.70821 2.71871 2.72761 2.73496 2.74019 2.74797 2.75506 2.76043 2.76559 2.79158 2.79591 2.80586 2.80874 2.82127 2.84340 2.86201 2.87689 2.90482 2.92808 2.97329 3.07096 3.07804 3.08248 3.08646 3.08842 3.08970 3.09491 3.10446 3.10691 3.10998 3.11270 3.11575 3.12252 3.12723 3.13205 3.14199 3.14475 3.14840 3.15907 3.16557 3.16817 3.17111 3.17591 3.18267 3.18834 3.19461 3.19756 3.20146 3.21206 3.21713 3.30616 3.30811 3.30957 3.31131 3.31607 3.31925 3.32357 3.32438 3.33550 3.34446 3.34603 3.36949 3.38036 3.39294 3.39462 3.68525 3.68659 3.70635 3.71545 3.72032 3.73374 3.73872 3.74236 3.74810 3.75242 3.76081 3.76228 3.76818 3.78547 3.83463 3.90160 3.91340 3.91942 3.92247 3.92564 3.92975 3.93563 3.93825 3.95068 3.95449 3.95642 3.96137 3.97891 3.99315 4.04710 5.00382 5.00735 5.01129 5.01792 5.02717 5.02802 5.03240 5.03286 5.04564 5.04637 5.06541 5.06849 5.07272 5.14157 5.24687 5.38013 5.38522 5.40197 5.42215 5.43054 5.43462 5.44683 5.45329 5.46151 5.46347 5.47787 5.50111 5.52352 5.53598 5.57481 5.64942 5.65853 5.66738 5.67035 5.67163 5.67444 5.67949 5.69498 5.70663 5.72532 5.75057 5.76660 5.78652 5.80495 5.82603 49.87492 49.88361 49.89878 49.91197 49.91322 49.92164 49.92383 49.93085 49.93290 49.94528 49.95398 49.96462 49.97157 49.97369 50.00106 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 -0.735810 0.410047 0.351881 -0.763917 0.323804 -0.718896 0.385945 0.416988 0.342448 -0.775262 0.361247 -0.776900 0.421336 -0.744925 0.357071 0.385921 -0.703320 0.363752 0.350528 -0.750733 0.381664 0.381243 -0.781395 0.354103 0.412259 -0.789809 0.428199 0.376831 -0.853808 0.459025 0.415496 -0.764730 0.356584 0.395285 -0.875088 0.453457 0.425884 -0.764402 0.411173 0.353023 -0.762330 0.342709 0.313200 0.415582 0.414640 -0.00000 1.3733 0.3243 1.1487 1.8195 -115.6897 -94.7595 -99.1651 7.6040 -2.0300 3.7236 -12.4849 8.4453 4.0397 7.6040 -2.0300 3.7236 -96.9836 0.4174 17.1153 -24.6775 -13.6344 -22.0985 106.3926 21.1301 15.8673 -10.6151 -3327.3823 -2436.5512 -936.4231 264.7754 0.7596 53.9818 -8.5940 0.0667 66.9970 -1151.7617 -677.2905 -706.3584 -101.3033 -37.9420 -40.7733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2281093 RMSD=6.919e-09 Dipole=0.3440313,-0.4816507,0.4026123 Quadrupole=7.9132822,-11.2363823,3.3231001,1.9662406,2.0535003,1.0778543 PG=C01 [X(H30O15)] 0 1.9647685539 3.9460564652 0.9913306528 0 -1.4741711936 3.2173680366 -0.1767285464 0 0.20726442 2.2577471305 -1.0641272234 0 4.0006725154 -1.6795621954 -0.6504620315 0 4.505186368 -1.8914773324 -1.445322313 0 2.7767028104 0.7536730256 -1.0203983532 0 2.6966874219 1.0025676519 -0.0762399033 0 3.5744403156 -0.8105892906 -0.8381712497 0 1.8553179626 0.6305550756 -1.3049773294 0 -2.3787382372 3.0265912621 0.1742062029 0 -2.8462131743 3.8695144362 0.2114672877 0 0.0941578784 3.2167066038 -0.9296977719 0 0.778895548 3.4743966589 -0.2744431857 0 -2.7565707904 0.9067351533 -1.6325089558 0 -2.7642048153 1.6992731695 -1.0595905958 0 -3.1347676524 0.1990558533 -1.0701271086 0 -1.8933626909 -3.1224020475 -0.1440408284 0 -1.3505501828 -2.8871793623 -0.9237539778 0 -1.2562473347 -3.0833793726 0.5971501735 0 -2.541517828 0.8258708732 1.9093019815 0 -2.5143745905 1.6368288681 1.3630646754 0 -2.9952609944 0.1655790506 1.3464715056 0 -3.6181344239 -1.0590694515 0.145452412 0 -4.5219332301 -1.3959707654 0.1651567956 0 -3.0251646083 -1.847340771 0.0529036792 0 1.8408125495 -3.3983112235 -0.4084109993 0 2.6224651262 -2.8071983005 -0.4803831767 0 1.2168827109 -3.064106431 -1.0848838486 0 -0.084554327 0.3239890083 -1.2530643445 0 -1.0287704695 0.5307623049 -1.4554743116 0 -0.0676584758 0.1493722664 -0.281860209 0 0.2204057157 -2.824389893 1.6827333167 0 0.4299368153 -3.3158542477 2.4860026491 0 0.9036031598 -3.0723058188 1.009625789 0 0.0120497059 -0.0892191847 1.4655449202 0 0.0500002884 -1.055457257 1.634668941 0 -0.8897063674 0.2183015109 1.7190554279 0 -0.0761436798 -2.2852555478 -2.106890906 0 -0.0389726726 -1.322550458 -1.8948297619 0 -0.1049699067 -2.3520071759 -3.0689834019 0 2.3081953981 1.3151116889 1.6853134133 0 2.8780326523 0.9730729885 2.3845785769 0 2.7777182387 4.23423884 0.5582876525 0 1.4673924871 0.7992593152 1.7280371493 0 2.1554008124 3.0378680808 1.31311537 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9648,3.9461,.9913;-1.4742,3.2174,-.1767;.2073,2.2577,-1.0641;4.0007,-1.6796,-.6505;4.5052,-1.8915,-1.4453;2.7767,.7537,-1.0204;2.6967,1.0026,-.0762;3.5744,-.8106,-.8382;1.8553,.6306,-1.305;-2.3787,3.0266,.1742;-2.8462,3.8695,.2115;.0942,3.2167,-.9297;.7789,3.4744,-.2744;-2.7566,.9067,-1.6325;-2.7642,1.6993,-1.0596;-3.1348,.1991,-1.0701;-1.8934,-3.1224,-.144;-1.3505,-2.8872,-.9238;-1.2562,-3.0834,.5971;-2.5415,.8259,1.9093;-2.5144,1.6368,1.3631;-2.9953,.1656,1.3465;-3.6181,-1.0591,.1455;-4.5219,-1.396,.1652;-3.0252,-1.8473,.0529;1.8408,-3.3983,-.4084;2.6225,-2.8072,-.4804;1.2169,-3.0641,-1.0849;-.0846,.324,-1.2531;-1.0288,.5308,-1.4555;-.0677,.1494,-.2819;.2204,-2.8244,1.6827;.4299,-3.3159,2.486;.9036,-3.0723,1.0096;.012,-.0892,1.4655;.05,-1.0555,1.6347;-.8897,.2183,1.7191;-.0761,-2.2853,-2.1069;-.039,-1.3225,-1.8948;-.105,-2.352,-3.069;2.3082,1.3151,1.6853;2.878,.9731,2.3846;2.7777,4.2342,.5583;1.4674,.7993,1.728;2.1554,3.0379,1.3131; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF183/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/ CONF183 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 1447.3888659877 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) -0.0489403493 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.704275 0.000000 3.188121 2.129689 0.000000 6.203868 7.360588 5.483016 0.000000 6.816730 7.966326 5.986109 0.965010 0.000000 3.859741 4.985128 2.977611 2.748743 3.188265 0.000000 3.215515 4.723505 2.957807 3.037092 3.677030 0.979687 0.000000 5.344511 6.492336 4.561098 0.985912 1.550239 1.765364 2.153724 0.000000 4.034546 4.364636 2.328485 3.219872 3.660894 0.972159 1.534957 2.291329 0.000000 4.514328 0.988834 2.968501 7.970247 8.613866 5.759497 5.469857 7.154663 5.084900 0.000000 4.874381 1.567957 3.680851 8.855225 9.485623 6.545468 6.247072 8.014356 5.907187 0.964594 0.000000 2.778756 1.739718 0.974919 6.269950 6.768795 3.642912 3.521926 5.323519 3.151301 2.714768 3.220900 0.000000 1.797482 2.269784 1.559038 6.089707 6.636927 3.456880 3.134828 5.147229 3.210626 3.220631 3.678810 0.982155 0.000000 6.197827 3.017096 3.306450 7.301622 7.784481 5.569131 5.671788 6.607713 4.631746 2.810830 3.490895 3.735849 4.575669 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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:-2.8651,3.4586,.6169;-3.516,-.0104,-.5074;-1.8679,1.0966,-1.278;3.2266,2.9408,-.437;3.7023,3.2873,-1.2017;.5521,2.8175,-1.0592;.2042,2.8775,-.1454;2.2813,2.9049,-.7144;.3097,1.9187,-1.3394;-3.7504,-.9015,-.1483;-4.7105,-.9785,-.1997;-2.7959,1.3932,-1.2408;-2.8083,2.1439,-.6076;-1.8157,-2.1772,-1.7389;-2.5908,-1.8391,-1.2478;-1.3843,-2.7952,-1.1128;2.0492,-3.0044,.1513;2.1343,-2.4382,-.6424;2.207,-2.3845,.8913;-1.9888,-1.9013,1.7953;-2.6603,-1.5598,1.1715;-1.5251,-2.6046,1.2964;-.5598,-3.7151,.2169;-.6301,-4.6762,.261;.408,-3.503,.2092;3.8676,.2734,-.0469;3.6621,1.2265,-.1694;3.371,-.1786,-.7594;-.2194,.0277,-1.2767;-.7778,-.7533,-1.5081;-.1462,.0022,-.2928;2.4801,-.8984,1.9605;2.9357,-.8845,2.8107;3.0507,-.4001,1.3223;-.0626,.0324,1.4704;.8122,-.326,1.7351;-.7378,-.6538,1.683;2.228,-1.0676,-1.8667;1.3514,-.6301,-1.7511;2.3676,-1.1521,-2.8176;-.4061,2.709,1.5724;.073,3.1092,2.3079;-2.7491,4.3037,.1655;-.2905,1.7322,1.6578;-1.9943,3.2681,1.0292; 0.2930696 0.2743520 0.1857408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.74D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23986718436 -1147.26769488648 -0.027827702118 -1147.26780396733 -0.000109080853 -1147.26782333511 -0.000019367777 -1147.26783381986 -0.000010484748 -1147.26783390469 -0.000000084834 -1147.26783392676 -0.000000022068 -1147.26783392717 -0.000000000411 -1147.26783393 8 1.143212849729e+03 -5.606654872291e+03 1.868819340161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.88650 0.88897 0.89660 0.90588 0.91035 0.91082 0.91410 0.92121 0.92781 0.92885 0.93582 0.93901 0.94473 0.94993 0.95036 0.95328 0.95842 0.96311 0.96949 0.97415 0.97807 0.98540 0.98899 0.99206 0.99633 1.00266 1.00497 1.00736 1.01314 1.01836 1.02378 1.03275 1.03417 1.04077 1.04494 1.04760 1.05366 1.05476 1.05682 1.06096 1.06305 1.06760 1.07682 1.08067 1.09031 1.09477 1.09808 1.10201 1.10934 1.11299 1.11419 1.12058 1.12458 1.12914 1.13415 1.13828 1.14357 1.14495 1.15423 1.15751 1.15860 1.16676 1.17292 1.17454 1.18455 1.18698 1.19364 1.19788 1.21325 1.21606 1.22420 1.23203 1.23523 1.24128 1.24693 1.25332 1.25753 1.26195 1.26839 1.27421 1.27922 1.28238 1.29009 1.29859 1.30244 1.31070 1.31462 1.31981 1.33955 1.34693 1.35390 1.35758 1.37547 1.37834 1.38577 1.39469 1.40354 1.40838 1.41588 1.41837 1.42653 1.42991 1.43080 1.44428 1.45066 1.45736 1.47004 1.47278 1.47823 1.49436 1.49798 1.50653 1.50937 1.51412 1.52470 1.53442 1.54191 1.54634 1.54788 1.55889 1.56615 1.56908 1.57399 1.57687 1.58386 1.59476 1.59764 1.60359 1.62097 1.62429 1.62747 1.64586 1.65960 1.66178 1.67119 1.67893 1.70039 1.70587 1.73530 1.74296 1.75354 1.77637 1.78541 1.80187 1.81401 1.82465 1.85051 1.86804 1.87568 1.88540 1.89111 1.90672 1.92662 1.93147 1.95239 1.97065 1.97712 2.00924 2.02987 2.03997 2.05827 2.09270 2.10046 2.12191 2.12773 2.14140 2.15773 2.17046 2.17753 2.21839 2.23534 2.24034 2.24874 2.25996 2.26424 2.26761 2.27707 2.28863 2.30351 2.32930 2.34787 2.36148 2.37733 2.38817 2.40225 2.43385 2.70351 2.71519 2.72563 2.73275 2.74437 2.74879 2.76535 2.76830 2.77457 2.78562 2.78706 2.80226 2.81250 2.81429 2.83725 2.84767 2.86290 2.86790 2.87984 2.88806 2.89310 2.91301 2.92288 2.96668 2.99719 3.00674 3.04691 3.06006 3.08691 3.11785 3.12476 3.14318 3.15013 3.15175 3.17194 3.18119 3.19247 3.19805 3.20473 3.21794 3.23026 3.24001 3.24949 3.25803 3.26225 3.27076 3.27585 3.28526 3.29770 3.30473 3.31266 3.31563 3.32086 3.32596 3.33634 3.33809 3.34876 3.36108 3.36277 3.37067 3.38018 3.39184 3.39468 3.40079 3.40896 3.41260 3.41778 3.42131 3.42570 3.43165 3.43831 3.44294 3.45192 3.45315 3.46334 3.46630 3.47502 3.47790 3.49328 3.49836 3.50532 3.50743 3.51398 3.51989 3.52584 3.52743 3.53596 3.54166 3.54683 3.56109 3.56650 3.56877 3.56994 3.57776 3.59172 3.60096 3.60384 3.61333 3.63301 3.63681 3.64920 3.65306 3.66169 3.69125 3.79088 3.80058 3.83079 3.84298 3.84732 3.84945 3.87406 3.89482 3.90474 3.94290 3.95452 3.97856 3.98380 3.99595 4.01215 4.01961 4.02506 4.02943 4.03165 4.03813 4.07165 4.07547 4.08556 4.11079 4.12738 4.13235 4.14761 4.15235 4.16289 4.16926 4.17611 4.18462 4.18807 4.19584 4.20264 4.21520 4.22858 4.23068 4.24297 4.25136 4.26653 4.27828 4.28646 4.28938 4.30434 4.31544 4.32261 4.32630 4.34489 4.34668 4.35787 4.38384 4.39177 4.40078 4.41110 4.41684 4.42490 4.43872 4.44084 4.47541 4.49664 4.64070 4.64234 4.64618 4.65051 4.65519 4.66105 4.67491 4.69615 4.73849 4.74985 4.77135 4.78066 4.79029 4.80675 4.82328 4.84108 4.84611 4.84660 4.87163 4.87895 4.88279 4.88907 4.89667 4.90650 4.91572 4.92698 4.92959 4.94253 4.96683 4.98506 5.03281 5.03710 5.04060 5.05393 5.06019 5.06327 5.07659 5.08824 5.10576 5.14756 5.15927 5.16278 5.16843 5.17405 5.17950 5.19087 5.19764 5.21033 5.21560 5.22191 5.22779 5.23617 5.25221 5.25840 5.26992 5.27448 5.27632 5.28716 5.29684 5.30077 5.30321 5.31054 5.31090 5.32050 5.32661 5.33127 5.34116 5.34441 5.35188 5.36251 5.36429 5.37203 5.37471 5.38005 5.38527 5.38835 5.39179 5.39870 5.40394 5.41312 5.42194 5.42464 5.42646 5.43538 5.43917 5.44613 5.44897 5.45411 5.46137 5.47093 5.47298 5.47773 5.48184 5.48842 5.49638 5.50343 5.50617 5.51430 5.53234 5.54308 5.55448 5.56202 5.56511 5.56915 5.57136 5.57583 5.57922 5.58297 5.58769 5.59107 5.59868 5.60133 5.60239 5.60933 5.61135 5.61834 5.62546 5.64035 5.64305 5.64891 5.65370 5.66721 5.68352 5.69771 5.70393 5.71007 5.72437 5.72964 5.74095 5.74581 5.74953 5.76906 5.77483 5.78169 5.79175 5.81102 5.82681 5.82915 5.85866 5.86113 5.86866 5.88501 5.90649 5.93584 5.96085 5.96348 5.97555 5.99909 6.01746 6.02990 6.94468 6.94659 6.95242 6.96092 6.96641 6.96727 6.97329 6.98948 6.99262 7.00139 7.00494 7.01204 7.02105 7.03019 7.03372 7.03777 7.04091 7.04803 7.06275 7.06664 7.07590 7.08328 7.10033 7.10619 7.11397 7.12230 7.13521 7.14911 7.16286 7.20020 14.36878 14.37123 14.37445 14.37806 14.38027 14.38223 14.38329 14.38727 14.39061 14.39482 14.39676 14.40098 14.40134 14.40354 14.40715 14.40953 14.41385 14.41689 14.42064 14.42433 14.42516 14.43246 14.43412 14.44234 14.44885 14.45037 14.45273 14.45623 14.45966 14.46582 14.46634 14.46822 14.47428 14.47815 14.48226 14.48834 14.49202 14.50338 14.51093 14.51694 14.52423 14.52786 14.54882 14.55215 14.58753 14.66772 14.67040 14.67987 14.68153 14.68394 14.68437 14.69033 14.69327 14.69575 14.69934 14.70345 14.70770 14.71711 14.72480 14.82549 15.05598 15.05888 15.06183 15.06524 15.06741 15.06948 15.07117 15.07594 15.07879 15.07898 15.08261 15.08781 15.09101 15.09542 15.11336 50.01169 50.01707 50.02970 50.03410 50.03521 50.04817 50.05100 50.05496 50.06263 50.06896 50.08297 50.08601 50.10742 50.12389 50.15998 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 -0.788264 0.486047 0.432098 -0.824352 0.303413 -0.788897 0.423905 0.503850 0.358844 -0.778234 0.311078 -0.899824 0.469812 -0.808544 0.385727 0.413562 -0.791155 0.395346 0.384107 -0.845353 0.406097 0.424264 -0.779821 0.307052 0.474778 -0.900975 0.473995 0.428927 -0.962211 0.483297 0.517194 -0.775911 0.315577 0.472056 -0.940359 0.463822 0.460999 -0.772150 0.472837 0.318382 -0.775261 0.297480 0.289243 0.485634 0.471885 -0.00000 1.3417 0.2895 1.1633 1.7992 -113.8146 -93.8883 -97.9619 7.0925 -1.7642 3.6759 -11.9263 8.0000 3.9263 7.0925 -1.7642 3.6759 -95.1395 -0.6948 16.3139 -23.1678 -12.0850 -20.6746 103.3034 19.9308 15.6994 -9.8641 -3283.4389 -2425.6007 -926.3633 254.4390 3.2805 49.6113 -9.2662 1.1179 65.2103 -1137.9414 -670.8954 -699.5688 -97.4358 -36.1152 -39.5801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2678339 RMSD=7.369e-09 Dipole=0.3264726,-0.4766348,0.4090516 Quadrupole=7.4245231,-10.6304297,3.2059066,1.928568,2.1033766,0.9526494 PG=C01 [X(H30O15)] 0 1.9647685539 3.9460564652 0.9913306528 0 -1.4741711936 3.2173680366 -0.1767285464 0 0.20726442 2.2577471305 -1.0641272234 0 4.0006725154 -1.6795621954 -0.6504620315 0 4.505186368 -1.8914773324 -1.445322313 0 2.7767028104 0.7536730256 -1.0203983532 0 2.6966874219 1.0025676519 -0.0762399033 0 3.5744403156 -0.8105892906 -0.8381712497 0 1.8553179626 0.6305550756 -1.3049773294 0 -2.3787382372 3.0265912621 0.1742062029 0 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