Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF25 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:3.6494,.7052,-1.4742;1.2036,2.8192,.0274;-2.148,.3939,-1.5639;3.5354,-1.4625,.315;3.7398,-.7406,-.3082;-1.491,2.8214,1.78;-.8594,2.9651,1.0423;3.0141,-1.0201,1.0125;-1.1206,2.0794,2.2699;.2793,3.0346,-.2782;.3481,3.8138,-.8387;-3.1136,.2195,-1.6019;-3.4592,.7319,-.8518;-3.6993,1.6588,.7938;-4.469,2.1261,1.1327;-2.9101,2.1517,1.1264;2.0133,.075,2.0885;2.1085,.0057,3.0433;1.0827,-.1809,1.8831;-3.0262,-.7556,1.9647;-3.3476,.0985,1.6137;-3.1547,-1.3767,1.2282;1.5824,-.3774,-2.7612;.8367,-.0047,-2.2411;1.6793,-1.2784,-2.3995;1.8217,-2.7568,-1.3008;2.4564,-2.3401,-.6639;2.2823,-3.5211,-1.6612;2.6669,2.3036,.5597;3.0552,1.8312,-.2034;2.4439,1.5886,1.1877;-2.981,-2.261,-.5082;-3.7442,-2.7691,-.7992;-3.0566,-1.3875,-.9621;-.3808,-.6798,1.2328;-1.287,-.6008,1.6086;-.3136,-1.6271,.961;-.39,-3.2085,.287;.3331,-3.1156,-.3643;-1.2165,-3.0219,-.1873;-.4435,.5813,-1.1978;-.4142,.1016,-.3382;2.9006,.3517,-2.0214;-.2207,1.5092,-.9668;4.3631,.9051,-2.0873; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372126/Gau-169820.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372126/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF25/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/ CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 10 10 12 12 13 14 14 14 17 17 17 19 20 20 20 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 37 38 38 41 41 5 30 43 45 10 29 12 41 5 8 27 7 9 16 10 17 11 44 13 34 14 15 16 21 18 19 31 35 21 22 36 24 25 43 41 26 27 28 39 30 31 33 34 36 37 42 38 39 40 42 44 1.8595 1.7988 0.9926 0.9619 0.9971 1.6403 0.9819 1.7534 0.9754 0.9767 1.7008 0.9817 0.9632 1.6999 1.7451 1.8327 0.9623 1.7467 0.9719 1.7306 1.9039 0.9621 0.9881 1.7973 0.9621 0.9867 1.8133 1.6774 0.9778 0.972 1.7821 0.9826 0.9757 1.6782 1.7523 1.8474 0.991 0.9624 1.7949 0.9779 0.9774 0.9619 0.9874 0.9842 0.9878 1.7549 1.7208 0.9776 0.9711 0.9849 0.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 30 30 43 5 5 8 1 7 7 9 2 2 2 7 7 11 3 3 13 13 13 13 15 15 16 8 8 8 18 18 19 21 21 22 24 24 25 25 25 25 27 27 28 2 2 30 33 19 19 19 36 36 37 37 37 39 3 3 3 24 24 42 1 1 1 1 1 1 4 4 4 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 30 43 45 43 45 45 8 27 27 4 9 16 16 7 11 44 11 44 44 13 34 34 15 16 21 16 21 21 18 19 31 19 31 31 22 36 36 25 43 43 27 28 39 28 39 39 30 31 31 34 36 37 42 37 42 42 39 40 40 24 42 44 42 44 44 93.4298 96.0541 121.6749 111.3011 124.4238 106.4 103.4659 98.4576 107.8288 164.998 104.3347 107.81 102.2998 111.3687 106.6867 101.3901 121.3112 94.402 119.8676 103.0703 96.7924 102.4711 129.9239 115.6631 86.9587 106.1516 114.6751 97.0764 119.0506 103.7596 94.4409 106.3362 121.9816 109.6997 104.053 99.9757 91.8963 103.2639 101.4205 99.1961 95.4616 116.7298 113.9742 105.5495 106.2489 115.6897 104.6461 103.5867 103.8033 105.5168 129.1557 109.4241 103.3671 104.1595 106.7745 100.4878 98.0909 93.0066 106.6138 123.376 99.1583 111.7674 109.5693 106.8763 104.3673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 10 12 6 4 12 6 17 14 23 23 4 1 17 12 20 35 26 35 1 10 10 12 6 4 12 6 17 14 23 23 4 1 17 12 20 35 26 35 1 10 2 3 7 8 13 16 19 21 24 25 27 30 31 34 36 37 39 42 43 44 2 3 7 8 13 16 19 21 24 25 27 30 31 34 36 37 39 42 43 44 29 41 10 17 14 14 35 20 41 26 26 29 29 32 35 38 38 41 23 41 29 41 10 17 14 14 35 20 41 26 26 29 29 32 35 38 38 41 23 41 23 6 3 3 2 3 2 1 4 3 6 3 3 1 3 1 2 1 2 1 23 6 3 3 2 3 2 1 4 3 6 3 3 1 3 1 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3335 175.8143 173.945 168.0876 178.4657 176.2834 170.8212 175.3599 173.1994 177.0281 175.3411 174.0549 177.1576 172.3348 180.7782 172.5984 180.6183 178.6176 177.0355 185.0539 170.4983 184.6129 189.7601 188.1751 172.8122 169.2773 182.2753 181.4976 193.8402 173.8637 171.1536 188.3889 174.2404 192.3764 189.865 188.9798 182.8297 187.995 169.8589 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 30 43 45 5 5 30 30 45 45 5 5 43 43 45 45 5 5 5 27 27 27 5 5 5 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 7 7 11 11 44 44 2 2 2 7 7 7 11 11 11 3 3 3 34 34 34 3 13 13 13 13 34 34 34 8 27 13 13 15 15 16 16 8 8 18 18 19 19 8 8 8 18 18 18 31 31 31 21 21 21 22 22 22 24 24 24 43 43 43 25 25 25 43 43 43 25 25 27 27 28 28 19 19 36 36 42 42 19 19 19 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 5 5 5 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 14 14 14 14 14 14 32 32 41 41 41 41 41 41 5 5 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 4 4 4 24 25 24 25 24 25 2 31 2 31 2 31 18 19 31 18 19 31 25 28 39 25 28 39 2 11 44 2 11 44 13 15 21 13 15 21 30 31 30 31 30 31 3 24 42 3 24 42 3 24 42 15 16 21 15 16 21 33 33 24 42 44 24 42 44 1 1 22 36 22 36 22 36 2 30 2 30 2 30 36 37 42 36 37 42 36 37 42 19 37 42 19 37 42 27 28 39 27 28 39 3 42 44 3 42 44 37 40 37 40 37 40 39 40 39 40 39 40 3 24 44 3 24 44 3 24 44 63.5546 -48.3041 -161.8234 89.7407 -15.1332 -4.4173 -109.2913 -145.4761 109.65 -120.4798 -14.1701 -23.9161 82.3935 107.5911 -146.0993 -136.2971 103.7747 -6.7583 122.6748 2.7467 -107.7863 -15.4135 103.1913 -131.1784 90.8736 -150.5215 -24.8912 -35.4011 -163.5039 67.7698 -141.9617 89.9356 -38.7907 22.4011 -132.4982 110.3161 -86.4015 118.6992 1.5135 145.0101 37.3624 -78.8041 173.5482 47.2838 -60.3639 168.5064 -49.1116 64.4823 56.3853 -161.2327 -47.6387 -74.5526 67.8295 -178.5766 153.045 8.2504 -87.2122 -109.2751 105.9303 10.4677 -155.0175 100.4812 -176.6104 64.5762 -43.4185 80.3818 -38.4315 -146.4263 -51.9081 58.8177 -17.2508 75.6208 115.7379 -151.3905 -132.5938 -39.7222 119.3847 12.3758 -112.5788 140.4123 14.3181 -92.6907 161.2263 30.8194 -73.7378 35.1561 -95.2508 160.192 -101.7221 127.871 23.3138 91.698 -139.3549 -36.9157 -164.6156 -35.6684 66.7707 -89.0046 161.4871 19.3265 12.9913 -96.517 121.3223 -87.9247 27.0402 138.9708 170.5755 -74.4595 37.4711 -55.5474 38.5905 46.2754 140.4132 161.4843 -104.3779 -58.1586 -164.8957 158.075 51.3378 49.5107 -57.2264 -164.1278 64.7245 -49.2015 -26.0744 -157.2221 88.8519 82.5574 -48.5903 -162.5163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1461.5779992492 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= 8.26D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00091 0.00208 0.00244 0.00296 0.00308 0.00325 0.00344 0.00399 0.00437 0.00479 0.00511 0.00573 0.00583 0.00652 0.00689 0.00799 0.00851 0.00969 0.01091 0.01317 0.01425 0.01534 0.01615 0.01854 0.01988 0.02082 0.02354 0.02606 0.02668 0.02827 0.02921 0.03122 0.03140 0.03275 0.03403 0.03531 0.03580 0.03657 0.03731 0.03839 0.03962 0.04015 0.04234 0.04300 0.04357 0.04404 0.04514 0.04519 0.04713 0.04739 0.04881 0.05023 0.05076 0.05104 0.05232 0.05401 0.05502 0.05603 0.05663 0.05718 0.05855 0.05932 0.05966 0.06009 0.06160 0.06199 0.06243 0.06286 0.06363 0.06389 0.06424 0.06557 0.06670 0.06838 0.06872 0.06965 0.07000 0.07135 0.07242 0.07342 0.07585 0.07632 0.07841 0.07910 0.08048 0.08227 0.08506 0.08849 0.08917 0.09173 0.09515 0.10023 0.10299 0.11344 0.12174 0.16074 0.17044 0.33256 0.37749 0.39957 0.42534 0.43598 0.44899 0.46321 0.46790 0.47436 0.48038 0.48089 0.48721 0.49377 0.49548 0.49817 0.50143 0.50414 0.51070 0.51491 0.51568 0.52516 0.53435 0.54553 0.54978 0.54989 0.55004 0.55047 0.55082 0.55547 0.55999 0.77417 -1.87751126e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.50238 3.43160 1.87005 1.82281 1.87323 3.24249 1.85732 3.37562 1.84823 1.84992 3.31961 1.85401 1.82696 3.33808 3.38868 3.48421 1.82268 3.41491 1.84662 3.33017 3.52587 1.82324 1.86444 3.46112 1.82329 1.86185 3.44181 3.28083 1.84893 1.84534 3.47926 1.85907 1.84925 3.29429 3.35498 3.48305 1.86863 1.82382 3.42915 1.85041 1.85088 1.82353 1.86794 1.85605 1.86559 3.40990 3.32719 1.85064 1.84603 1.85950 1.85145 1.49052 1.69487 2.18923 1.96216 2.19445 1.86396 1.81722 1.72726 1.94142 2.91613 1.81420 1.92014 1.79632 1.87919 1.87005 1.74697 2.21349 1.44944 2.23114 1.79837 1.71558 1.82232 2.22422 1.91205 1.47774 1.85839 2.18189 1.74166 2.09776 1.82553 1.50803 1.85709 2.13281 2.01172 1.82337 1.68470 1.60111 1.81069 1.77082 1.73365 1.67095 2.08774 1.88493 1.85079 1.87313 2.04584 1.85279 1.79395 1.82256 1.84857 2.31243 1.92135 1.69988 1.80411 1.91269 1.73291 1.74448 1.61791 1.87459 2.10910 1.69292 1.95918 1.93924 1.90268 1.83277 3.05458 3.02370 3.06916 3.05056 2.95792 3.07730 3.05735 2.90452 3.09051 3.05218 3.06333 3.06199 3.06779 3.08138 3.00871 3.20962 3.02339 3.17637 3.07740 3.08768 3.30309 2.97813 3.26914 3.25905 3.27687 2.99914 2.92602 3.11231 3.15200 3.37558 3.01469 3.04096 3.22676 2.99249 3.37453 3.32715 3.33726 3.09773 3.33180 2.97176 1.37399 -0.58187 -2.61513 1.46365 -0.37140 -0.02590 -1.86096 -2.55909 1.88904 -2.15764 -0.29935 -0.49804 1.36025 1.84521 -2.57969 -2.32444 1.85027 -0.14918 2.15685 0.04837 -1.95107 -0.34818 1.77716 -2.25392 1.53198 -2.62586 -0.37375 -0.75793 -3.02167 0.95147 -2.63190 1.38755 -0.92250 0.69579 -1.81415 2.19334 -1.20938 2.56386 0.28817 2.31245 0.42760 -1.51336 2.88497 0.84675 -1.03810 2.98442 -0.83046 1.19986 1.12064 -2.69425 -0.66392 -1.18558 1.28272 -2.97014 2.33164 0.06016 -1.65441 -2.21161 1.80010 0.08553 -2.54648 1.90494 3.08402 1.02898 -0.85241 1.24683 -0.80821 -2.68960 -1.14931 0.85249 -0.20512 1.38726 2.13052 -2.56028 -2.10811 -0.51572 2.16141 0.25387 -1.96894 2.40671 0.35184 -1.55570 2.80231 0.46128 -1.30278 0.57059 -1.77044 2.74869 -1.92766 2.01450 0.25044 1.51976 -2.45569 -0.68988 -2.94621 -0.63847 1.12733 -1.44635 2.90407 0.45143 0.33749 -1.59526 2.23528 -1.54388 0.41290 2.41612 2.95759 -1.36882 0.63441 -1.04487 0.60817 0.71459 2.36763 2.75359 -1.87656 -0.93365 -2.80973 2.77176 0.89567 0.83593 -1.04015 -2.82509 1.25816 -0.81471 -0.37031 -2.57025 1.64007 1.50448 -0.69545 -2.76832 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00001 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-0.00013 0.00038 -0.00018 0.00000 -0.00008 -0.00006 -0.00006 0.00002 -0.00001 0.00002 0.00013 0.00016 0.00006 0.00009 -0.00004 -0.00004 -0.00007 -0.00007 -0.00015 -0.00014 0.00004 0.00008 -0.00022 0.00007 0.00010 -0.00020 0.00002 0.00009 0.00023 -0.00000 0.00007 0.00021 -0.00039 -0.00017 -0.00021 -0.00030 -0.00008 -0.00012 0.00037 0.00027 0.00029 0.00039 0.00028 0.00030 -0.00011 -0.00006 -0.00011 -0.00006 -0.00010 -0.00006 -0.00022 -0.00026 -0.00005 0.00020 0.00016 0.00037 -0.00020 -0.00025 -0.00004 -0.00021 -0.00027 -0.00035 0.00001 -0.00005 -0.00013 0.00006 0.00002 0.00009 -0.00003 0.00003 0.00000 -0.00013 -0.00006 0.00028 0.00013 0.00039 0.00003 0.00041 0.00004 0.00037 0.00000 -0.00008 0.00010 -0.00015 0.00003 0.00006 0.00024 0.00010 -0.00028 -0.00013 0.00017 -0.00021 -0.00007 0.00014 -0.00024 -0.00009 -0.00022 0.00024 0.00014 -0.00024 0.00023 0.00013 -0.00003 -0.00007 0.00018 -0.00008 -0.00011 0.00013 -0.00003 -0.00005 0.00014 0.00005 0.00003 0.00022 -0.00020 -0.00014 -0.00020 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0.00004 -0.00006 -0.00011 0.00012 -0.00014 -0.00016 0.00016 -0.00010 -0.00012 0.00175 0.00160 0.00016 0.00005 0.00007 -0.00004 0.00012 0.00001 -0.00022 -0.00007 -0.00016 -0.00001 -0.00048 -0.00033 0.00017 -0.00009 0.00028 -0.00016 -0.00042 -0.00005 0.00028 0.00002 0.00039 0.00030 0.00056 0.00028 0.00029 0.00054 0.00027 -0.00001 -0.00010 -0.00005 -0.00021 -0.00030 -0.00025 0.00002 0.00006 0.00027 0.00008 0.00012 0.00032 -0.00000 0.00021 -0.00010 0.00011 -0.00014 0.00008 -0.00005 -0.00012 -0.00022 -0.00028 -0.00018 -0.00025 -0.00022 0.00005 -0.00020 0.00000 0.00028 0.00002 -0.00012 0.00016 -0.00010 3.50216 3.43139 1.87003 1.82282 1.87326 3.24226 1.85733 3.37555 1.84824 1.84990 3.32010 1.85395 1.82695 3.33751 3.38913 3.48409 1.82268 3.41517 1.84661 3.33002 3.52618 1.82324 1.86448 3.46111 1.82329 1.86185 3.44162 3.28086 1.84892 1.84535 3.47883 1.85904 1.84923 3.29458 3.35505 3.48322 1.86857 1.82382 3.42963 1.85042 1.85088 1.82353 1.86795 1.85607 1.86559 3.41006 3.32693 1.85059 1.84605 1.85947 1.85143 1.49044 1.69479 2.18929 1.96204 2.19476 1.86382 1.81732 1.72717 1.94129 2.91613 1.81425 1.92017 1.79643 1.87889 1.86995 1.74683 2.21422 1.44941 2.23080 1.79838 1.71584 1.82224 2.22419 1.91211 1.47740 1.85830 2.18221 1.74180 2.09792 1.82581 1.50811 1.85709 2.13250 2.01163 1.82336 1.68476 1.60101 1.81069 1.77062 1.73368 1.67096 2.08803 1.88458 1.85080 1.87314 2.04589 1.85266 1.79413 1.82256 1.84862 2.31260 1.92132 1.69983 1.80415 1.91269 1.73261 1.74471 1.61800 1.87462 2.10882 1.69289 1.95918 1.93956 1.90269 1.83282 3.05467 3.02354 3.06882 3.05093 2.95784 3.07725 3.05732 2.90454 3.09035 3.05227 3.06319 3.06227 3.06772 3.08120 3.00874 3.20981 3.02341 3.17639 3.07759 3.08755 3.30301 2.97813 3.26940 3.25896 3.27671 2.99906 2.92577 3.11192 3.15195 3.37553 3.01464 3.04144 3.22724 2.99234 3.37434 3.32699 3.33753 3.09749 3.33170 2.97160 1.37237 -0.58336 -2.61640 1.46386 -0.37118 -0.02560 -1.86063 -2.55893 1.88922 -2.15792 -0.29936 -0.49838 1.36018 1.84470 -2.57992 -2.32428 1.85008 -0.14930 2.15700 0.04818 -1.95120 -0.34833 1.77731 -2.25367 1.53185 -2.62569 -0.37349 -0.75793 -3.02199 0.95132 -2.63193 1.38720 -0.92267 0.69649 -1.81340 2.19370 -1.20879 2.56451 0.28842 2.31235 0.42745 -1.51283 2.88545 0.84671 -1.03819 2.98422 -0.83096 1.19969 1.12072 -2.69446 -0.66381 -1.18635 1.28165 -2.97088 2.33127 0.05998 -1.65465 -2.21170 1.80020 0.08557 -2.54653 1.90484 3.08415 1.02884 -0.85257 1.24699 -0.80831 -2.68972 -1.14756 0.85409 -0.20496 1.38731 2.13059 -2.56032 -2.10799 -0.51571 2.16118 0.25380 -1.96910 2.40670 0.35136 -1.55603 2.80248 0.46119 -1.30250 0.57043 -1.77086 2.74864 -1.92738 2.01452 0.25083 1.52006 -2.45513 -0.68960 -2.94592 -0.63792 1.12760 -1.44637 2.90397 0.45138 0.33728 -1.59556 2.23503 -1.54386 0.41296 2.41639 2.95767 -1.36871 0.63473 -1.04487 0.60838 0.71449 2.36774 2.75346 -1.87648 -0.93370 -2.80986 2.77154 0.89539 0.83575 -1.04041 -2.82531 1.25821 -0.81491 -0.37031 -2.56997 1.64008 1.50437 -0.69529 -2.76842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001242 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.222705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 10 10 12 12 13 14 14 14 17 17 17 19 20 20 20 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 37 38 38 41 41 5 30 43 45 10 29 12 41 5 8 27 7 9 16 10 17 11 44 13 34 14 15 16 21 18 19 31 35 21 22 36 24 25 43 41 26 27 28 39 30 31 33 34 36 37 42 38 39 40 42 44 1.8534 1.8159 0.9896 0.9646 0.9913 1.7159 0.9829 1.7863 0.978 0.9789 1.7567 0.9811 0.9668 1.7664 1.7932 1.8438 0.9645 1.8071 0.9772 1.7622 1.8658 0.9648 0.9866 1.8315 0.9648 0.9852 1.8213 1.7361 0.9784 0.9765 1.8411 0.9838 0.9786 1.7433 1.7754 1.8432 0.9888 0.9651 1.8146 0.9792 0.9794 0.965 0.9885 0.9822 0.9872 1.8044 1.7607 0.9793 0.9769 0.984 0.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 30 30 43 5 5 8 1 7 7 9 2 2 2 7 7 11 3 3 13 13 13 13 15 15 16 8 8 8 18 18 19 21 21 22 24 24 25 25 25 25 27 27 28 2 2 30 33 19 19 19 36 36 37 37 37 39 3 3 3 24 24 42 1 1 1 1 1 1 4 4 4 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 30 43 45 43 45 45 8 27 27 4 9 16 16 7 11 44 11 44 44 13 34 34 15 16 21 16 21 21 18 19 31 19 31 31 22 36 36 25 43 43 27 28 39 28 39 39 30 31 31 34 36 37 42 37 42 42 39 40 40 24 42 44 42 44 44 85.4007 97.1089 125.4339 112.4237 125.7328 106.7969 104.1192 98.9649 111.2353 167.0821 103.946 110.0159 102.9217 107.6697 107.1459 100.094 126.8237 83.0467 127.8351 103.0389 98.2953 104.4114 127.4383 109.5526 84.6683 106.4778 125.0133 99.79 120.193 104.5954 86.4039 106.4032 122.2011 115.2632 104.4714 96.5264 91.7367 103.7449 101.4605 99.331 95.7386 119.6187 107.9986 106.0426 107.3227 117.2182 106.1573 102.7856 104.4247 105.9155 132.4927 110.085 97.3958 103.3682 109.5889 99.2886 99.9511 92.6993 107.406 120.8426 96.9969 112.2526 111.1104 109.0155 105.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 10 12 6 4 12 6 17 14 23 23 4 1 17 12 20 35 26 35 1 10 10 12 6 4 12 6 17 14 23 23 4 1 17 12 20 35 26 35 1 2 3 7 8 13 16 19 21 24 25 27 30 31 34 36 37 39 42 43 44 2 3 7 8 13 16 19 21 24 25 27 30 31 34 36 37 39 42 43 29 41 10 17 14 14 35 20 41 26 26 29 29 32 35 38 38 41 23 41 29 41 10 17 14 14 35 20 41 26 26 29 29 32 35 38 38 41 23 23 6 3 3 2 3 2 1 4 3 6 3 3 1 3 1 2 1 2 1 23 6 3 3 2 3 2 1 4 3 6 3 3 1 3 1 2 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2452 175.85 174.7841 169.4763 176.3163 175.1734 166.4167 177.073 174.8769 175.516 175.4393 175.7714 176.5501 172.3862 183.8979 173.2274 181.9927 176.322 176.9111 189.2533 170.6341 187.3078 186.73 187.751 171.8381 167.6485 178.322 180.5963 193.4062 172.7292 174.2344 184.8797 171.4573 193.3464 190.6316 191.2109 177.4871 190.898 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 30 43 45 5 5 30 30 45 45 5 5 43 43 45 45 5 5 5 27 27 27 5 5 5 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 7 7 11 11 44 44 2 2 2 7 7 7 11 11 11 3 3 3 34 34 34 3 13 13 13 13 34 34 34 8 27 13 13 15 15 16 16 8 8 18 18 19 19 8 8 8 18 18 18 31 31 31 21 21 21 22 22 22 24 24 24 43 43 43 25 25 25 43 43 43 25 25 27 27 28 28 19 19 36 36 42 42 19 19 19 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 35 35 5 5 5 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 14 14 14 14 14 14 32 32 41 41 41 41 41 41 5 5 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 4 4 4 24 25 24 25 24 25 2 31 2 31 2 31 18 19 31 18 19 31 25 28 39 25 28 39 2 11 44 2 11 44 13 15 21 13 15 21 30 31 30 31 30 31 3 24 42 3 24 42 3 24 42 15 16 21 15 16 21 33 33 24 42 44 24 42 44 1 1 22 36 22 36 22 36 2 30 2 30 2 30 36 37 42 36 37 42 36 37 42 19 37 42 19 37 42 27 28 39 27 28 39 3 42 44 3 42 44 37 40 37 40 37 40 39 40 39 40 39 40 3 24 44 3 24 44 3 24 78.7239 -33.3386 -149.8361 83.8609 -21.2799 -1.4842 -106.625 -146.6252 108.234 -123.6235 -17.1516 -28.5355 77.9364 105.7225 -147.8056 -133.1806 106.0126 -8.5473 123.5785 2.7717 -111.7883 -19.9492 101.8236 -129.1399 87.7762 -150.4509 -21.4144 -43.4262 -173.1289 54.5154 -150.7967 79.5006 -52.8551 39.866 -103.9432 125.6694 -69.2926 146.8982 16.5107 132.4934 24.4995 -86.7092 165.2968 48.5153 -59.4787 170.9946 -47.582 68.7469 64.2077 -154.3689 -38.04 -67.929 73.4944 -170.1766 133.5933 3.447 -94.7905 -126.7157 103.138 4.9005 -145.9023 109.1452 176.7015 58.9562 -48.8393 71.4381 -46.3072 -154.1028 -65.8507 48.8439 -11.7528 79.4842 122.0699 -146.6931 -120.7857 -29.5487 123.8394 14.5455 -112.8119 137.8942 20.1589 -89.135 160.5604 26.4296 -74.6436 32.6923 -101.4385 157.4883 -110.447 115.4222 14.349 87.0758 -140.7004 -39.5274 -168.8053 -36.5815 64.5915 -82.87 166.3912 25.8651 19.337 -91.4018 128.0721 -88.4578 23.6572 138.4337 169.4573 -78.4277 36.3488 -59.8667 34.8453 40.9431 135.6551 157.7693 -107.5187 -53.4939 -160.9858 158.8101 51.3182 47.8955 -59.5964 -161.8657 72.0872 -46.6795 -21.2174 -147.2644 93.9688 86.2006 -39.8465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0499042249 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9344,.4125,1.0122;-1.313,2.9205,.5813;1.8436,.0031,1.9267;-3.3337,-1.0301,-1.3295;-3.6766,-.5207,-.5683;1.523,2.7648,-.8658;.859,2.9453,-.1664;-2.6952,-.4223,-1.7553;1.1653,1.9987,-1.3345;-.4504,3.0384,1.0552;-.5796,3.7325,1.7124;2.7902,-.2151,2.0763;3.2572,.4293,1.5092;3.7925,1.6437,.1978;4.5089,2.2876,.252;3.0046,2.1297,-.1435;-1.4879,.8493,-2.3252;-1.4283,1.077,-3.2609;-.6076,.4878,-2.0702;3.5245,-.5698,-1.4823;3.7682,.19,-.9161;3.4298,-1.3169,-.8606;-1.9951,-1.0567,2.2295;-1.2044,-.5487,1.9388;-2.0247,-1.8147,1.6114;-2.0308,-2.9338,.1469;-2.5074,-2.3089,-.4532;-2.5596,-3.741,.1656;-2.665,2.473,-.3758;-3.1587,1.8066,.1448;-2.2556,1.9602,-1.1029;2.8534,-2.4823,.5336;3.4559,-3.1367,.9077;2.85,-1.7236,1.1672;.7403,-.314,-1.3253;1.7094,-.2616,-1.4763;.5697,-1.2848,-1.2715;.5212,-3.0148,-.9476;-.3264,-3.072,-.4604;1.2362,-2.9575,-.2844;.1977,.352,1.3265;.3681,.1421,.3804;-3.2881,-.0968,1.5619;-.0072,1.31,1.341;-4.7584,.4484,1.5124; 0.3508185 0.2398710 0.1945899 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.72D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -1.78496721e-01 8.90167322e-01 1.80901999e-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 0.000125531 0.000011139 0.002384497 -0.000189474 0.000524002 -0.000260008 0.002715278 0.000774292 0.000116671 0.001225869 -0.002410079 0.000499842 0.000785244 0.002586052 -0.001671607 -0.001321419 0.001589529 0.001000128 0.001781112 0.000157162 -0.001907996 -0.001129265 0.001763104 0.002238949 0.001122671 -0.002106130 0.001937811 -0.001128115 0.000175886 0.000322677 -0.000007520 0.002302967 -0.001456927 -0.001824507 -0.001169047 -0.002608108 -0.001392366 0.002105477 0.002891874 -0.000415016 -0.002364693 -0.001931885 -0.002347096 0.001358957 0.000503575 0.000547624 0.001062550 0.000355053 0.002652065 0.001135889 -0.001098562 0.000423630 -0.000113710 0.002760480 -0.002015816 -0.000468092 -0.000314614 0.000393305 -0.000920369 0.003749398 -0.001303827 0.002303700 -0.001438903 -0.000076905 -0.002521029 -0.003032004 0.000305594 0.000475457 -0.002805141 -0.002192926 0.000940732 0.001150012 0.000017517 -0.002887338 0.000963461 -0.001875966 0.000823741 -0.000455145 0.000526879 0.000060216 0.000354001 0.000929727 -0.002512850 -0.001269057 0.001422785 0.002482468 0.000942612 0.001466378 -0.001589328 -0.001650031 -0.000388378 -0.002393634 0.001821103 0.002766477 -0.000902069 0.002945227 -0.002013187 -0.001967591 -0.000916672 -0.000422987 0.000730556 -0.000794952 -0.000118028 0.000638657 0.000511967 0.000231592 0.000222261 0.000184371 -0.000141892 0.000009053 0.000240661 -0.000144832 -0.002017008 0.002265289 0.002656769 -0.000171725 -0.001963715 -0.004017323 0.001045629 -0.001409352 -0.000300245 -0.000689649 -0.002425115 0.000411378 0.000083075 0.001234746 0.000073652 0.000137948 -0.000863465 -0.000019783 0.000915547 0.000522280 0.002205796 0.000788293 -0.001623424 0.004017323 0.001556953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22886352716 -1147.22886450350 -0.000000976341 -1147.22886448505 0.000000018451 -1147.22886452555 -0.000000040504 -1147.22886452579 -0.000000000234 -1147.22886452579 -0.000000000003 -1147.22886453 6 1.143315602419e+03 -5.629603006120e+03 1.880002090744e+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) PT53056.100S Thu Jul 18 17:46:23 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 -0.787144 0.454814 0.384221 -0.732374 0.364776 -0.683991 0.412409 0.380102 0.302857 -0.837057 0.342262 -0.753220 0.368523 -0.788480 0.349841 0.417543 -0.758372 0.345596 0.413626 -0.750457 0.405371 0.360543 -0.780479 0.404726 0.374543 -0.776365 0.426622 0.341223 -0.722015 0.373796 0.364532 -0.782817 0.343847 0.420255 -0.844698 0.419100 0.400126 -0.765307 0.416649 0.370448 -0.846326 0.424279 0.421871 0.455984 0.348620 -0.00000 -19.12920 -19.12828 -19.12815 -19.12803 -19.12721 -19.12592 -19.12393 -19.12020 -19.11907 -19.11512 -19.11442 -19.11418 -19.11378 -19.11246 -19.11140 -1.02992 -1.02410 -1.02162 -1.01964 -1.01693 -1.01566 -1.01203 -1.00899 -1.00583 -1.00079 -0.99947 -0.99597 -0.99295 -0.98980 -0.98894 -0.54466 -0.54436 -0.54184 -0.54092 -0.53814 -0.53536 -0.53313 -0.53085 -0.52910 -0.52703 -0.52080 -0.52064 -0.52005 -0.51927 -0.51640 -0.44860 -0.44062 -0.43588 -0.42829 -0.41567 -0.41103 -0.40511 -0.39946 -0.39308 -0.39092 -0.38879 -0.38325 -0.37778 -0.37448 -0.36216 -0.33094 -0.33072 -0.32787 -0.32766 -0.32708 -0.32565 -0.32436 -0.32150 -0.31912 -0.31902 -0.31671 -0.31639 -0.31479 -0.31430 -0.31224 -0.00162 0.02574 0.03202 0.04359 0.05668 0.05864 0.07358 0.07644 0.08528 0.09488 0.09707 0.10478 0.10900 0.11375 0.11813 0.12016 0.12214 0.13176 0.13609 0.13706 0.14930 0.14972 0.15453 0.15953 0.16317 0.16622 0.17357 0.17642 0.18082 0.18117 0.18843 0.19471 0.19658 0.20304 0.20594 0.20839 0.21431 0.21728 0.21942 0.22293 0.22770 0.22994 0.23440 0.23594 0.23991 0.24142 0.24582 0.25301 0.25319 0.25802 0.26209 0.26532 0.26855 0.27174 0.27556 0.27604 0.28042 0.28251 0.28362 0.28655 0.29061 0.29072 0.29358 0.29460 0.29723 0.30061 0.30526 0.30636 0.31561 0.33023 0.33098 0.34089 0.36118 0.37173 0.37843 0.39224 0.40716 0.42119 0.43719 0.44489 0.45095 0.45971 0.46453 0.47912 0.48265 0.48959 0.49964 0.50834 0.52358 0.52708 0.52954 0.53650 0.54540 0.55877 0.56040 0.56695 0.56895 0.57165 0.57611 0.58777 0.59042 0.60187 0.60487 0.60992 0.61164 0.62238 0.63495 0.64582 0.65139 0.65660 0.65939 0.66399 0.67121 0.67586 0.68774 0.69294 0.70376 0.72249 0.75821 0.76569 0.93392 0.94383 0.95368 0.96737 0.96951 0.97970 0.98361 0.99324 0.99752 1.00107 1.00663 1.00886 1.01726 1.02414 1.03828 1.04314 1.04871 1.05351 1.05695 1.05840 1.06371 1.06751 1.06898 1.07470 1.08148 1.08625 1.09193 1.09414 1.09761 1.10504 1.10677 1.11155 1.11492 1.12072 1.12487 1.12873 1.13457 1.14084 1.14866 1.15624 1.17304 1.18245 1.19523 1.20895 1.22882 1.24009 1.25811 1.26222 1.27896 1.28780 1.29110 1.29619 1.29861 1.30790 1.31136 1.32367 1.32685 1.33336 1.33595 1.34734 1.34987 1.35273 1.36862 1.37753 1.39223 1.39918 1.40824 1.41072 1.41761 1.42407 1.43147 1.43713 1.44782 1.45655 1.46381 1.47231 1.47422 1.48315 1.48573 1.49707 1.51073 1.51815 1.52269 1.52371 1.53763 1.55095 1.55577 1.57109 1.57491 1.58653 1.59108 1.60173 1.60942 1.61789 1.63438 1.64562 1.65186 1.66016 1.66956 1.67922 1.69817 1.71146 1.71664 1.72976 1.73619 1.74110 1.74748 1.75589 1.76197 1.78131 1.79263 1.79535 1.80307 1.81200 1.81565 1.82970 1.84492 1.85215 1.86074 1.88359 2.03937 2.04375 2.05243 2.05744 2.06087 2.06142 2.14080 2.17519 2.18283 2.20375 2.22667 2.26098 2.27097 2.28120 2.30573 2.31907 2.33888 2.35104 2.36018 2.37162 2.38388 2.38697 2.39843 2.41066 2.42919 2.43569 2.45384 2.46465 2.48027 2.51499 2.53701 2.53967 2.54402 2.54928 2.57928 2.59091 2.66841 2.67244 2.67740 2.68941 2.70337 2.70798 2.72086 2.72660 2.73825 2.74094 2.75549 2.75754 2.77263 2.77375 2.78875 2.82025 2.83069 2.84705 2.85576 2.86748 2.89058 2.90363 2.92229 2.93028 3.07110 3.07648 3.07799 3.08480 3.08960 3.09478 3.09759 3.10589 3.10717 3.11031 3.11398 3.11670 3.12263 3.12494 3.13681 3.14095 3.14773 3.15187 3.15457 3.15768 3.16006 3.16523 3.17456 3.17705 3.18441 3.18645 3.20045 3.21032 3.21717 3.22930 3.29131 3.30298 3.31139 3.31587 3.32066 3.32593 3.32762 3.33489 3.33956 3.35154 3.36058 3.36541 3.38027 3.38849 3.40223 3.69206 3.69477 3.70246 3.70773 3.71477 3.72262 3.73488 3.73687 3.74850 3.75708 3.75920 3.76866 3.77338 3.79871 3.80557 3.91330 3.91576 3.92034 3.92709 3.92957 3.93134 3.93777 3.94052 3.94294 3.94928 3.96215 3.96668 3.97819 3.99421 4.03462 5.00918 5.01205 5.01479 5.02216 5.03113 5.03294 5.03841 5.04317 5.04437 5.06202 5.06796 5.07544 5.08489 5.13502 5.23044 5.37439 5.38696 5.40304 5.42376 5.42867 5.44649 5.44844 5.45312 5.45860 5.47801 5.49424 5.51193 5.52003 5.57024 5.60267 5.65544 5.66104 5.66360 5.67159 5.67317 5.67494 5.68350 5.68855 5.69576 5.71972 5.73797 5.75749 5.76945 5.79122 5.80454 49.89180 49.89631 49.90412 49.91049 49.91156 49.92147 49.92546 49.93061 49.93504 49.94218 49.94892 49.96077 49.97821 49.98230 49.99839 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 -0.776298 0.417595 0.384853 -0.741585 0.366198 -0.687009 0.405566 0.384840 0.320575 -0.819611 0.354589 -0.760687 0.376194 -0.766586 0.360312 0.394176 -0.739018 0.344643 0.386569 -0.738130 0.381827 0.367216 -0.779719 0.399418 0.376556 -0.757202 0.411189 0.342262 -0.722981 0.378180 0.364093 -0.770179 0.351257 0.409257 -0.831918 0.384843 0.425776 -0.791216 0.415964 0.383706 -0.822424 0.415589 0.403021 0.441140 0.357160 -0.00000 -5.06404177e-01 9.70066492e-01 6.10240457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2872 2.4657 1.5511 3.1847 -93.7623 -94.8782 -115.4447 8.6900 -0.3762 -0.5690 7.5994 6.4835 -14.0830 8.6900 -0.3762 -0.5690 0.5379 -30.6658 -62.7458 21.5695 -5.4978 86.8734 -44.4869 53.3604 77.7864 -17.6368 -3246.0669 -2079.8709 -1203.6464 177.4780 -151.2543 140.8212 62.2906 42.8142 -10.9570 -786.1705 -988.0777 -572.8250 -41.0345 41.0275 -64.4261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2288645 4.258E-9 1.55E-5 4.5201178,3.5886171,-8.1087349,-5.3178742,-4.5168238,5.1166525 C01 [X(H30O15)] 0.4256164 1.0946956 -0.4363026 -0.000002689 0.000024122 0.000047840 0.000016071 -0.000006926 0.000018465 -0.000009477 0.000013677 -0.000001057 0.000021061 0.000023586 0.000037857 -0.000000305 -0.000037812 -0.000049801 -0.000035633 0.000010280 0.000013809 0.000020479 -0.000011829 -0.000010860 -0.000022243 -0.000001472 0.000005493 0.000008754 -0.000017429 -0.000006340 -0.000011500 0.000029525 0.000017116 0.000010319 -0.000013593 -0.000027208 0.000009931 -0.000016962 0.000002897 0.000000964 0.000004670 -0.000001208 -0.000019704 0.000013499 -0.000004143 0.000001417 0.000001398 -0.000005644 0.000055680 0.000014436 0.000017093 0.000011831 -0.000015632 -0.000022976 0.000004334 0.000010251 0.000004538 -0.000028088 -0.000004142 -0.000001086 -0.000021181 0.000001750 0.000012449 0.000007350 0.000003773 0.000000472 0.000010075 0.000001130 -0.000005161 -0.000008032 -0.000006381 -0.000008169 -0.000011539 0.000001746 0.000002621 -0.000006516 -0.000003914 0.000006084 0.000001824 0.000005786 -0.000002791 -0.000005374 -0.000009049 -0.000009141 -0.000003122 -0.000009688 0.000004246 -0.000007066 0.000006354 0.000016296 0.000006096 -0.000019825 -0.000028866 0.000003423 -0.000007269 0.000016113 0.000004457 -0.000004059 0.000005740 -0.000007840 0.000002560 -0.000005666 -0.000013203 0.000021449 -0.000010205 0.000020821 0.000004555 0.000024526 -0.000003951 0.000008088 -0.000013749 -0.000007662 -0.000011393 -0.000016824 -0.000004202 0.000024573 -0.000003355 -0.000008159 -0.000009472 -0.000004802 -0.000006299 -0.000004266 0.000002588 0.000043721 0.000002837 -0.000000931 -0.000011543 -0.000009102 0.000006480 0.000012891 0.000001624 0.000001330 -0.000019773 -0.000001914 -0.000014135 0.000003603 -0.000009541 -0.000009935 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:3.6969,.6706,-1.5917;1.299,2.9752,-.0797;-2.1628,.4632,-1.4909;3.4736,-1.313,.3934;3.693,-.628,-.2694;-1.2317,2.4457,1.7849;-.6988,2.7988,1.0406;2.9477,-.8345,1.0662;-.8257,1.5894,1.9764;.3701,3.2015,-.3417;.4056,4.0381,-.8205;-3.1287,.2827,-1.5112;-3.4592,.7627,-.7268;-3.6991,1.6092,.9185;-4.3873,2.2416,1.1579;-2.8438,2.0003,1.2165;1.9152,.2474,2.1446;2.0353,.2348,3.1019;.9896,-.0452,1.9765;-3.2194,-.9508,1.9237;-3.5313,-.0756,1.6168;-3.2687,-1.5191,1.1311;1.5122,-.4625,-2.7512;.8081,-.0481,-2.2032;1.6231,-1.3502,-2.3547;1.85,-2.7984,-1.2372;2.452,-2.3391,-.6012;2.3341,-3.572,-1.5514;2.7831,2.3127,.4703;3.1474,1.7999,-.2802;2.4922,1.6324,1.1122;-3.0015,-2.2972,-.5884;-3.6873,-2.8421,-.9934;-3.0827,-1.4048,-1.0056;-.5018,-.6454,1.3209;-1.4246,-.6387,1.657;-.3826,-1.5712,.9996;-.4625,-3.1659,.2575;.2798,-3.0945,-.3773;-1.283,-2.9502,-.2268;-.4228,.6628,-1.1394;-.4271,.223,-.2591;2.942,.3097,-2.12;-.1859,1.5956,-.9559;4.4174,.8352,-2.2117; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF25 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:3.6969,.6706,-1.5917;1.299,2.9752,-.0797;-2.1628,.4632,-1.4909;3.4736,-1.313,.3934;3.693,-.628,-.2694;-1.2317,2.4457,1.7849;-.6988,2.7988,1.0406;2.9477,-.8345,1.0662;-.8257,1.5894,1.9764;.3701,3.2015,-.3417;.4056,4.0381,-.8205;-3.1287,.2827,-1.5112;-3.4592,.7627,-.7268;-3.6991,1.6092,.9185;-4.3873,2.2416,1.1579;-2.8438,2.0003,1.2165;1.9152,.2474,2.1446;2.0353,.2348,3.1019;.9896,-.0452,1.9765;-3.2194,-.9508,1.9237;-3.5313,-.0756,1.6168;-3.2687,-1.5191,1.1311;1.5122,-.4625,-2.7512;.8081,-.0481,-2.2032;1.6231,-1.3502,-2.3547;1.85,-2.7984,-1.2372;2.452,-2.3391,-.6012;2.3341,-3.572,-1.5514;2.7831,2.3127,.4703;3.1474,1.7999,-.2802;2.4922,1.6324,1.1122;-3.0015,-2.2972,-.5884;-3.6873,-2.8421,-.9934;-3.0827,-1.4048,-1.0056;-.5018,-.6454,1.3209;-1.4246,-.6387,1.657;-.3826,-1.5712,.9996;-.4625,-3.1659,.2575;.2798,-3.0945,-.3773;-1.283,-2.9502,-.2268;-.4228,.6628,-1.1394;-.4271,.223,-.2591;2.942,.3097,-2.12;-.1859,1.5956,-.9559;4.4174,.8353,-2.2117; Optimization 15-agua/ CONF25 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/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 10 10 12 12 13 14 14 14 17 17 17 19 20 20 20 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 37 38 38 41 41 5 30 43 45 10 29 12 41 5 8 27 7 9 16 10 17 11 44 13 34 14 15 16 21 18 19 31 35 21 22 36 24 25 43 41 26 27 28 39 30 31 33 34 36 37 42 38 39 40 42 44 1.8534 1.8159 0.9896 0.9646 0.9913 1.7159 0.9829 1.7863 0.978 0.9789 1.7567 0.9811 0.9668 1.7664 1.7932 1.8438 0.9645 1.8071 0.9772 1.7622 1.8658 0.9648 0.9866 1.8315 0.9648 0.9852 1.8213 1.7361 0.9784 0.9765 1.8411 0.9838 0.9786 1.7433 1.7754 1.8432 0.9888 0.9651 1.8146 0.9792 0.9794 0.965 0.9885 0.9822 0.9872 1.8044 1.7607 0.9793 0.9769 0.984 0.9797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 30 30 43 5 5 8 1 7 7 9 2 2 2 7 7 11 3 3 13 13 13 13 15 15 16 8 8 8 18 18 19 21 21 22 24 24 25 25 25 25 27 27 28 2 2 30 33 19 19 19 36 36 37 37 37 39 3 3 3 24 24 42 1 1 1 1 1 1 4 4 4 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 30 43 45 43 45 45 8 27 27 4 9 16 16 7 11 44 11 44 44 13 34 34 15 16 21 16 21 21 18 19 31 19 31 31 22 36 36 25 43 43 27 28 39 28 39 39 30 31 31 34 36 37 42 37 42 42 39 40 40 24 42 44 42 44 44 85.4007 97.1089 125.4339 112.4237 125.7328 106.7969 104.1192 98.9649 111.2353 167.0821 103.946 110.0159 102.9217 107.6697 107.1459 100.094 126.8237 83.0467 127.8351 103.0389 98.2953 104.4114 127.4383 109.5526 84.6683 106.4778 125.0133 99.79 120.193 104.5954 86.4039 106.4032 122.2011 115.2632 104.4714 96.5264 91.7367 103.7449 101.4605 99.331 95.7386 119.6187 107.9986 106.0426 107.3227 117.2182 106.1573 102.7856 104.4247 105.9155 132.4927 110.085 97.3958 103.3682 109.5889 99.2886 99.9511 92.6993 107.406 120.8426 96.9969 112.2526 111.1104 109.0155 105.0098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A104 A105 10 12 6 4 12 6 17 14 23 23 4 1 17 12 20 35 26 35 1 10 10 12 6 4 12 6 17 14 23 23 4 1 17 12 20 35 26 35 1 10 2 3 7 8 13 16 19 21 24 25 27 30 31 34 36 37 39 42 43 44 2 3 7 8 13 16 19 21 24 25 27 30 31 34 36 37 39 42 43 44 29 41 10 17 14 14 35 20 41 26 26 29 29 32 35 38 38 41 23 41 29 41 10 17 14 14 35 20 41 26 26 29 29 32 35 38 38 41 23 41 23 6 3 3 2 3 2 1 4 3 6 3 3 1 3 1 2 1 2 1 23 6 3 3 2 3 2 1 4 3 6 3 3 1 3 1 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2452 175.85 174.7841 169.4763 176.3163 175.1734 166.4167 177.073 174.8769 175.516 175.4393 175.7714 176.5501 172.3862 183.8979 173.2274 181.9927 176.322 176.9111 189.2533 170.6341 187.3078 186.73 187.751 171.8381 167.6485 178.322 180.5963 193.4062 172.7292 174.2344 184.8797 171.4573 193.3464 190.6316 191.2109 177.4871 190.898 170.2695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 30 43 45 5 5 30 30 45 45 5 5 43 43 45 45 5 5 5 27 27 27 5 5 5 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 7 7 11 11 44 44 2 2 2 7 7 7 11 11 11 3 3 3 34 34 34 3 13 13 13 13 34 34 34 8 27 13 13 15 15 16 16 8 8 18 18 19 19 8 8 8 18 18 18 31 31 31 21 21 21 22 22 22 24 24 24 43 43 43 25 25 25 43 43 43 25 25 27 27 28 28 19 19 36 36 42 42 19 19 19 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 5 5 5 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 14 14 14 14 14 14 32 32 41 41 41 41 41 41 5 5 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 4 4 4 24 25 24 25 24 25 2 31 2 31 2 31 18 19 31 18 19 31 25 28 39 25 28 39 2 11 44 2 11 44 13 15 21 13 15 21 30 31 30 31 30 31 3 24 42 3 24 42 3 24 42 15 16 21 15 16 21 33 33 24 42 44 24 42 44 1 1 22 36 22 36 22 36 2 30 2 30 2 30 36 37 42 36 37 42 36 37 42 19 37 42 19 37 42 27 28 39 27 28 39 3 42 44 3 42 44 37 40 37 40 37 40 39 40 39 40 39 40 3 24 44 3 24 44 3 24 44 78.7239 -33.3386 -149.8361 83.8609 -21.2799 -1.4842 -106.625 -146.6252 108.234 -123.6235 -17.1516 -28.5355 77.9364 105.7225 -147.8056 -133.1806 106.0126 -8.5473 123.5785 2.7717 -111.7883 -19.9492 101.8236 -129.1399 87.7762 -150.4509 -21.4144 -43.4262 -173.1289 54.5154 -150.7967 79.5006 -52.8551 39.866 -103.9432 125.6694 -69.2926 146.8982 16.5107 132.4934 24.4995 -86.7092 165.2968 48.5153 -59.4787 170.9946 -47.582 68.7469 64.2077 -154.3689 -38.04 -67.929 73.4944 -170.1766 133.5933 3.447 -94.7905 -126.7157 103.138 4.9005 -145.9023 109.1452 176.7015 58.9562 -48.8393 71.4381 -46.3072 -154.1028 -65.8507 48.8439 -11.7528 79.4842 122.0699 -146.6931 -120.7857 -29.5487 123.8394 14.5455 -112.8119 137.8942 20.1589 -89.135 160.5604 26.4296 -74.6436 32.6923 -101.4385 157.4883 -110.447 115.4222 14.349 87.0758 -140.7004 -39.5274 -168.8053 -36.5815 64.5915 -82.87 166.3912 25.8651 19.337 -91.4018 128.0721 -88.4578 23.6572 138.4337 169.4573 -78.4277 36.3488 -59.8667 34.8453 40.9431 135.6551 157.7693 -107.5187 -53.4939 -160.9858 158.8101 51.3182 47.8955 -59.5964 -161.8657 72.0872 -46.6795 -21.2174 -147.2644 93.9688 86.2006 -39.8465 -158.6132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00030 0.00048 0.00074 0.00077 0.00092 0.00101 0.00115 0.00146 0.00164 0.00201 0.00226 0.00230 0.00249 0.00276 0.00284 0.00304 0.00325 0.00354 0.00371 0.00384 0.00414 0.00434 0.00462 0.00477 0.00486 0.00500 0.00546 0.00572 0.00591 0.00620 0.00658 0.00694 0.00698 0.00711 0.00747 0.00759 0.00777 0.00806 0.00837 0.00877 0.00899 0.00922 0.00939 0.00986 0.01002 0.01026 0.01043 0.01050 0.01091 0.01114 0.01122 0.01154 0.01177 0.01192 0.01238 0.01264 0.01288 0.01303 0.01354 0.01413 0.01427 0.01458 0.01519 0.01527 0.01543 0.01579 0.01608 0.01626 0.01665 0.01732 0.01804 0.01916 0.01955 0.02033 0.02043 0.02134 0.02316 0.02477 0.02801 0.03208 0.03530 0.03766 0.03852 0.04097 0.04202 0.04441 0.04510 0.04658 0.04840 0.05057 0.05189 0.05541 0.05979 0.06204 0.07021 0.13218 0.15150 0.26854 0.31613 0.34231 0.37551 0.38166 0.39888 0.41272 0.42082 0.42938 0.43130 0.43236 0.44096 0.44639 0.44765 0.44864 0.45089 0.45559 0.45843 0.46326 0.46916 0.47182 0.47273 0.47907 0.50944 0.52169 0.52681 0.52748 0.52795 0.52874 0.52904 0.52906 Angle between quadratic step and forces= 71.66 degrees. 1 2 3 0.00349977 0.00002089 0.00000000 0.00002433 0.00000893 0.00000893 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.50238 3.43160 1.87005 1.82281 1.87323 3.24249 1.85732 3.37562 1.84823 1.84992 3.31961 1.85401 1.82696 3.33808 3.38868 3.48421 1.82268 3.41491 1.84662 3.33017 3.52587 1.82324 1.86444 3.46112 1.82329 1.86185 3.44181 3.28083 1.84893 1.84534 3.47926 1.85907 1.84925 3.29429 3.35498 3.48305 1.86863 1.82382 3.42915 1.85041 1.85088 1.82353 1.86794 1.85605 1.86559 3.40990 3.32719 1.85064 1.84603 1.85950 1.85145 1.49052 1.69487 2.18923 1.96216 2.19445 1.86396 1.81722 1.72726 1.94142 2.91613 1.81420 1.92014 1.79632 1.87919 1.87005 1.74697 2.21349 1.44944 2.23114 1.79837 1.71558 1.82232 2.22422 1.91205 1.47774 1.85839 2.18189 1.74166 2.09776 1.82553 1.50803 1.85709 2.13281 2.01172 1.82337 1.68470 1.60111 1.81069 1.77082 1.73365 1.67095 2.08774 1.88493 1.85079 1.87313 2.04584 1.85279 1.79395 1.82256 1.84857 2.31243 1.92135 1.69988 1.80411 1.91269 1.73291 1.74448 1.61791 1.87459 2.10910 1.69292 1.95918 1.93924 1.90268 1.83277 3.05458 3.02370 3.06916 3.05056 2.95792 3.07730 3.05735 2.90452 3.09051 3.05218 3.06333 3.06199 3.06779 3.08138 3.00871 3.20962 3.02339 3.17637 3.07740 3.08768 3.30309 2.97813 3.26914 3.25905 3.27687 2.99914 2.92602 3.11231 3.15200 3.37558 3.01469 3.04096 3.22676 2.99249 3.37453 3.32715 3.33726 3.09773 3.33180 2.97176 1.37399 -0.58187 -2.61513 1.46365 -0.37140 -0.02590 -1.86096 -2.55909 1.88904 -2.15764 -0.29935 -0.49804 1.36025 1.84521 -2.57969 -2.32444 1.85027 -0.14918 2.15685 0.04837 -1.95107 -0.34818 1.77716 -2.25392 1.53198 -2.62586 -0.37375 -0.75793 -3.02167 0.95147 -2.63190 1.38755 -0.92250 0.69579 -1.81415 2.19334 -1.20938 2.56386 0.28817 2.31245 0.42760 -1.51336 2.88497 0.84675 -1.03810 2.98442 -0.83046 1.19986 1.12064 -2.69425 -0.66392 -1.18558 1.28272 -2.97014 2.33164 0.06016 -1.65441 -2.21161 1.80010 0.08553 -2.54648 1.90494 3.08402 1.02898 -0.85241 1.24683 -0.80821 -2.68960 -1.14931 0.85249 -0.20512 1.38726 2.13052 -2.56028 -2.10811 -0.51572 2.16141 0.25387 -1.96894 2.40671 0.35184 -1.55570 2.80231 0.46128 -1.30278 0.57059 -1.77044 2.74869 -1.92766 2.01450 0.25044 1.51976 -2.45569 -0.68988 -2.94621 -0.63847 1.12733 -1.44635 2.90407 0.45143 0.33749 -1.59526 2.23528 -1.54388 0.41290 2.41612 2.95759 -1.36882 0.63441 -1.04487 0.60817 0.71459 2.36763 2.75359 -1.87656 -0.93365 -2.80973 2.77176 0.89567 0.83593 -1.04015 -2.82509 1.25816 -0.81471 -0.37031 -2.57025 1.64007 1.50448 -0.69545 -2.76832 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 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-2.80568 2.77132 0.89437 0.83537 -1.04158 -2.82743 1.25725 -0.81788 -0.36715 -2.56566 1.64240 1.50597 -0.69254 -2.76767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.028506 0.003499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010584e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.0922554501 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) -0.0501683745 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.653472 0.000000 5.864223 4.503922 0.000000 2.815173 4.831311 6.202758 0.000000 1.853381 4.330177 6.080481 0.978041 0.000000 6.232470 3.187644 3.940545 6.180920 6.157897 0.000000 5.548076 2.297242 3.742521 5.893640 5.722489 0.981100 0.000000 3.145083 4.306411 5.859980 0.978933 1.543369 5.361247 5.147658 0.000000 5.833562 3.265309 3.883055 5.423507 5.511735 0.966786 1.534415 4.576281 0.000000 4.363021 0.991272 3.903173 5.527482 5.070697 2.767564 1.793215 4.991554 3.066375 0.000000 4.771571 1.573737 4.452612 6.286528 5.734381 3.464712 2.493832 5.810681 3.915958 0.964521 0.000000 6.837099 5.376144 0.982852 7.054387 6.993313 4.375083 4.329721 6.694290 4.378869 4.704152 5.202981 0.000000 7.208795 5.287168 1.534361 7.323075 7.300458 3.755392 3.858627 6.842076 3.863414 4.556323 5.066907 0.977187 0.000000 7.866653 5.276685 3.078802 7.762966 7.814054 2.745672 3.229836 7.083333 3.062022 4.547816 5.076645 2.826401 1.865811 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3.416651 4.076405 6.546427 3.197123 5.458639 6.193717 3.174148 2.490125 1.831545 2.512616 2.223173 5.481515 5.769620 4.535220 0.978409 0.000000 7.792902 6.521405 3.468108 6.785737 7.156863 4.505160 5.025598 6.254320 4.042951 6.139629 6.942030 3.201294 2.948713 3.164923 3.923654 3.545987 5.569641 5.923921 4.584758 0.976510 1.545436 0.000000 2.720535 4.358916 3.993784 3.802502 3.307952 6.046651 5.468267 4.095331 5.659165 4.531554 5.020691 4.861109 5.505779 6.701961 7.576093 6.386060 4.963382 5.917608 4.774712 6.669416 6.683229 6.248681 0.000000 3.039023 3.726963 3.097519 3.930296 3.521122 5.126773 4.571345 3.985628 4.776965 3.770508 4.332481 4.010783 4.587659 5.727688 6.597853 5.406075 4.496226 5.452460 4.183557 5.836682 5.781278 5.468279 0.983776 0.000000 2.994373 4.897958 4.285748 3.313226 3.025568 6.300374 5.842393 3.704440 5.778978 5.132313 5.733243 5.094879 5.739730 6.913652 7.833598 6.628143 4.783432 5.697017 4.567621 6.474148 6.630641 6.009154 0.978580 1.543668 0.000000 3.945907 5.914191 5.177320 2.738848 3.007226 6.791923 6.558450 3.219861 6.061340 6.244272 6.999797 5.861388 6.413244 7.407251 8.369173 7.147006 4.551704 5.297407 4.318361 6.253382 6.672149 5.783403 2.804008 3.095613 1.843150 0.000000 3.404296 5.462906 5.471778 1.756664 2.139600 6.492847 6.246688 2.299977 5.728949 5.924547 6.701080 6.232662 6.676762 7.465601 8.417482 7.083747 3.810230 4.528977 3.747684 6.361427 6.770711 6.033263 3.004555 3.243080 2.177033 0.988834 0.000000 4.456294 6.789933 6.042170 3.191206 3.486698 7.749679 7.516884 3.836956 7.004971 7.155501 7.884585 6.685961 7.282260 8.327347 9.290614 8.094524 5.331392 6.019459 5.166390 7.056077 7.527561 6.542296 3.432806 3.895076 2.467183 0.965125 1.561003 0.000000 2.789890 1.715852 5.632827 3.691641 3.165857 4.226646 3.561694 3.207336 3.976870 2.696661 3.208715 6.557192 6.542346 6.535727 7.203715 5.684749 2.796764 3.435376 3.323410 6.985226 6.847661 7.193359 4.437882 4.076912 4.768941 5.468916 4.785069 6.238449 0.000000 1.815926 2.199559 5.608053 3.201660 2.488544 4.884435 4.187548 2.965332 4.574096 3.111484 3.580302 6.573156 6.702407 6.953287 7.683434 6.178513 3.131828 3.889052 3.626757 7.277368 7.191739 7.360340 3.728032 3.547553 4.068197 4.872724 4.209324 5.579893 0.979195 0.000000 3.112480 2.155758 5.460041 3.186760 2.908636 3.870585 3.398290 2.509071 3.428962 3.013141 3.725079 6.348124 6.289509 6.194454 6.906645 5.349684 1.821326 2.474076 2.412386 6.320988 6.281326 6.566696 4.502742 4.080658 4.655160 5.056106 4.325570 5.848568 0.979443 1.547886 0.000000 7.394834 6.822875 3.022903 6.622689 6.906797 5.591097 5.824563 6.345875 5.139887 6.454881 7.197124 2.742980 3.097079 4.244760 5.056840 4.663854 6.174049 6.737896 5.251573 2.858568 3.174813 1.906290 5.330761 4.709473 5.040212 4.920320 5.453669 5.569596 7.472241 7.395323 6.965328 0.000000 8.199021 7.716132 3.673770 7.452546 7.739168 6.458282 6.699805 7.231560 6.053623 7.308416 8.007400 3.216296 3.621804 4.844521 5.564357 5.389220 7.126032 7.680300 6.206108 3.507911 3.806675 2.537553 5.982223 5.429438 5.681527 5.542908 6.172358 6.091073 8.401233 8.292781 7.914654 0.964973 0.000000 7.114394 6.264289 2.138058 6.704592 6.859697 5.102920 5.247883 6.401844 4.790821 5.794969 6.467451 1.762248 2.217563 3.628586 4.436148 4.073049 6.134597 6.764196 5.227337 2.967480 2.974098 2.147912 5.004802 4.291078 4.895726 5.131070 5.627579 5.859703 7.099760 7.043516 6.692563 0.988474 1.559288 0.000000 5.276770 4.279365 3.448728 4.136403 4.486101 3.209805 3.461176 3.464007 2.351391 4.280569 5.229119 3.972737 3.862897 3.932962 4.843446 3.534890 2.705098 3.222370 1.736142 2.800400 3.096773 2.907802 4.546538 3.806741 4.303671 4.087818 3.909967 4.985651 4.501606 4.675430 3.767813 3.552825 4.508740 3.556761 0.000000 6.204758 4.847094 3.415897 5.103367 5.468168 3.093054 3.566930 4.416370 2.329186 4.686516 5.599997 3.713564 3.433084 3.282054 4.162098 3.028583 3.489616 3.849906 2.506510 1.841147 2.180964 2.110064 5.299820 4.498317 5.088105 4.874876 4.797836 5.746805 5.274869 5.532013 4.560360 3.206154 4.123026 3.228931 0.982182 0.000000 5.327611 4.966155 3.675633 3.912134 4.371528 4.180111 4.381643 3.411454 3.337704 5.014492 5.949663 4.157183 4.230020 4.595778 5.531804 4.342835 3.146213 3.678033 2.272884 3.047376 3.540039 2.889585 4.346007 3.741043 3.914444 3.390276 3.344723 4.229737 5.038555 5.046162 4.305950 3.147605 4.063003 3.367372 0.987225 1.545208 0.000000 5.953059 6.397612 4.372415 4.352550 4.897559 5.866377 6.020500 4.209344 5.069467 6.449533 7.335727 4.704239 5.038148 5.806415 6.742142 5.768854 4.567867 5.088661 3.847344 3.909448 4.562339 3.369016 4.501085 4.170136 3.803925 2.777969 3.148832 3.355226 6.371351 6.162783 5.699564 2.813666 3.474064 3.400373 2.735907 3.044855 1.760675 0.000000 5.227573 6.161873 4.456830 3.737424 4.212465 6.136234 6.139952 3.782723 5.357356 6.296797 7.147456 4.930429 5.383329 6.295715 7.253505 6.184970 4.494800 5.125537 3.916931 4.704774 5.254946 4.165271 3.752534 3.590772 2.959225 1.814626 2.310674 2.413791 6.018541 5.673466 5.427489 3.383354 4.022597 3.815286 3.081040 3.615884 2.157536 0.979314 0.000000 6.306538 6.465177 3.744748 5.068564 5.491281 5.758931 5.915946 4.903722 5.066696 6.371021 7.213866 3.938033 4.332618 5.285635 6.205620 5.387646 5.106558 5.677654 4.296277 3.517453 4.088659 2.799195 4.513740 4.086663 3.941202 3.295414 3.803097 3.901780 6.687090 6.495756 6.086535 1.873620 2.525907 2.496775 2.884048 2.985311 2.053353 0.976875 1.576609 0.000000 4.144493 3.071617 1.786300 4.629804 4.400276 3.519142 3.064478 4.297270 3.275530 2.776767 3.490094 2.757634 3.065930 3.983098 4.846420 3.633196 4.052559 4.920715 3.493477 4.450523 4.219546 4.244427 2.758296 1.775379 3.116874 4.141826 4.191090 5.069832 3.948577 3.844154 3.808820 3.964202 4.791901 3.371652 2.787518 3.243035 3.093139 4.075706 3.897617 3.824413 0.000000 4.357083 3.253626 2.141814 4.242771 4.207090 3.124950 2.897842 3.776799 2.650157 3.084473 3.945026 2.978208 3.115025 3.743559 4.665376 3.343062 3.356329 4.166513 2.660210 3.733548 3.639230 3.611438 3.231305 2.319189 3.327189 3.907830 3.869238 4.867900 3.899296 3.906958 3.519884 3.617681 4.534629 3.203029 1.804442 2.325742 2.192187 3.428254 3.394083 3.286780 0.984003 0.000000 0.989585 3.737260 5.145617 3.038615 2.206413 6.101607 5.425871 3.385493 5.710840 4.259013 4.692818 6.101143 6.566646 7.417905 8.258040 6.889458 4.386927 5.300535 4.551808 7.476846 7.484331 7.244815 1.743262 2.165244 2.133018 3.410542 3.092444 3.969988 3.278216 2.376514 3.521187 6.668334 7.426334 6.362257 4.960974 5.850859 4.931808 5.415046 4.659716 5.662267 3.522469 3.849842 0.000000 4.041874 2.208192 2.340145 4.865474 4.523454 3.054166 2.386758 4.451270 3.001265 1.807093 2.516771 3.269808 3.385300 3.981952 4.747305 3.456417 3.980615 4.821906 3.559852 4.896719 4.539045 4.853901 3.215958 2.290276 3.729234 4.850887 4.750398 5.780046 3.371010 3.407261 3.383906 4.818335 5.652759 4.170868 3.210172 3.654240 3.727090 4.921409 4.748527 4.732760 0.979748 1.558053 3.576647 0.000000 0.964591 4.341551 6.629920 3.505988 2.537402 7.104739 6.372436 3.961408 6.752679 5.047381 5.318624 7.598596 8.015617 8.733525 9.531750 8.113769 5.058004 5.853907 5.483191 8.866326 8.869491 8.705942 3.227281 3.715795 3.550269 4.554534 4.066058 4.919362 3.470778 2.504784 3.922924 8.215041 8.982918 7.919835 6.234506 7.160171 6.256446 6.776343 5.993941 7.124815 4.960506 5.258941 1.568886 4.831725 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:-3.9344,.4125,1.0122;-1.313,2.9205,.5813;1.8436,.0031,1.9267;-3.3337,-1.0301,-1.3295;-3.6766,-.5207,-.5683;1.523,2.7648,-.8658;.859,2.9453,-.1664;-2.6952,-.4223,-1.7553;1.1653,1.9987,-1.3345;-.4504,3.0384,1.0552;-.5796,3.7325,1.7124;2.7902,-.2151,2.0763;3.2572,.4293,1.5092;3.7925,1.6437,.1978;4.5089,2.2876,.252;3.0046,2.1297,-.1435;-1.4879,.8493,-2.3252;-1.4283,1.077,-3.2609;-.6076,.4878,-2.0702;3.5245,-.5698,-1.4823;3.7682,.19,-.9161;3.4298,-1.3169,-.8606;-1.9951,-1.0567,2.2295;-1.2044,-.5487,1.9388;-2.0247,-1.8147,1.6114;-2.0308,-2.9338,.1469;-2.5074,-2.3089,-.4532;-2.5596,-3.741,.1656;-2.665,2.473,-.3758;-3.1587,1.8066,.1448;-2.2556,1.9602,-1.1029;2.8534,-2.4823,.5336;3.4559,-3.1367,.9077;2.85,-1.7236,1.1672;.7403,-.314,-1.3253;1.7094,-.2616,-1.4763;.5697,-1.2848,-1.2715;.5212,-3.0148,-.9476;-.3264,-3.072,-.4604;1.2362,-2.9575,-.2844;.1977,.352,1.3265;.3681,.1421,.3804;-3.2881,-.0968,1.5619;-.0072,1.31,1.341;-4.7584,.4484,1.5124; 0.3508185 0.2398710 0.1945899 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= 8.72D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22886452582 -1147.22886453 1 1.143315613319e+03 -5.629603039587e+03 1.880002113311e+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. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D+01 1.21D+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= 2.26D+00 1.31D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.14D-02 9.09D-03. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.55D-05 5.03D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.72D-08 2.17D-05. 72 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.85D-11 6.49D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.03D-14 2.05D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-15 3.00D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.50D-15 4.72D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.29D-15 4.33D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.46D-15 4.02D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 2.33D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 766 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.464 -0.672 171.147 -0.507 -0.280 162.636 160.152 0.209 158.723 -1.127 0.144 151.071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18008.200S Thu Jul 18 18:05:58 2024 -19.12920 -19.12828 -19.12815 -19.12803 -19.12721 -19.12592 -19.12393 -19.12020 -19.11907 -19.11512 -19.11442 -19.11418 -19.11378 -19.11246 -19.11140 -1.02992 -1.02410 -1.02162 -1.01964 -1.01693 -1.01566 -1.01203 -1.00899 -1.00583 -1.00079 -0.99947 -0.99597 -0.99295 -0.98980 -0.98894 -0.54466 -0.54436 -0.54184 -0.54092 -0.53814 -0.53536 -0.53313 -0.53085 -0.52910 -0.52703 -0.52080 -0.52064 -0.52005 -0.51927 -0.51640 -0.44860 -0.44062 -0.43588 -0.42829 -0.41567 -0.41103 -0.40511 -0.39946 -0.39308 -0.39092 -0.38879 -0.38325 -0.37778 -0.37448 -0.36216 -0.33094 -0.33072 -0.32787 -0.32766 -0.32708 -0.32565 -0.32436 -0.32150 -0.31912 -0.31902 -0.31671 -0.31639 -0.31479 -0.31430 -0.31224 -0.00162 0.02574 0.03202 0.04359 0.05668 0.05864 0.07358 0.07644 0.08528 0.09488 0.09707 0.10478 0.10900 0.11375 0.11813 0.12016 0.12214 0.13176 0.13609 0.13706 0.14930 0.14972 0.15453 0.15953 0.16317 0.16622 0.17357 0.17642 0.18082 0.18117 0.18843 0.19471 0.19658 0.20304 0.20594 0.20839 0.21431 0.21728 0.21942 0.22293 0.22770 0.22994 0.23440 0.23594 0.23991 0.24142 0.24582 0.25301 0.25319 0.25802 0.26209 0.26532 0.26855 0.27174 0.27556 0.27604 0.28042 0.28251 0.28362 0.28655 0.29061 0.29072 0.29358 0.29460 0.29723 0.30061 0.30526 0.30636 0.31561 0.33023 0.33098 0.34089 0.36118 0.37173 0.37843 0.39224 0.40716 0.42119 0.43719 0.44489 0.45095 0.45971 0.46453 0.47912 0.48265 0.48959 0.49964 0.50834 0.52358 0.52708 0.52954 0.53650 0.54540 0.55877 0.56040 0.56695 0.56895 0.57165 0.57611 0.58777 0.59042 0.60187 0.60487 0.60992 0.61164 0.62238 0.63495 0.64582 0.65139 0.65660 0.65939 0.66399 0.67121 0.67586 0.68774 0.69294 0.70376 0.72249 0.75821 0.76569 0.93392 0.94383 0.95368 0.96737 0.96951 0.97970 0.98361 0.99324 0.99752 1.00107 1.00663 1.00886 1.01726 1.02414 1.03828 1.04314 1.04871 1.05351 1.05695 1.05840 1.06371 1.06751 1.06898 1.07470 1.08148 1.08625 1.09193 1.09414 1.09761 1.10504 1.10677 1.11155 1.11492 1.12072 1.12487 1.12873 1.13457 1.14084 1.14866 1.15624 1.17304 1.18245 1.19523 1.20895 1.22882 1.24009 1.25811 1.26222 1.27896 1.28780 1.29110 1.29619 1.29861 1.30790 1.31136 1.32367 1.32685 1.33336 1.33595 1.34734 1.34987 1.35273 1.36862 1.37753 1.39223 1.39918 1.40824 1.41072 1.41761 1.42407 1.43147 1.43713 1.44782 1.45655 1.46381 1.47231 1.47422 1.48315 1.48573 1.49707 1.51073 1.51815 1.52269 1.52371 1.53763 1.55095 1.55577 1.57109 1.57491 1.58653 1.59108 1.60173 1.60942 1.61789 1.63438 1.64562 1.65186 1.66016 1.66956 1.67922 1.69817 1.71146 1.71664 1.72976 1.73619 1.74110 1.74748 1.75589 1.76197 1.78131 1.79263 1.79535 1.80307 1.81200 1.81565 1.82970 1.84492 1.85215 1.86074 1.88359 2.03937 2.04375 2.05243 2.05744 2.06087 2.06142 2.14080 2.17519 2.18283 2.20375 2.22667 2.26098 2.27097 2.28120 2.30573 2.31907 2.33888 2.35104 2.36018 2.37162 2.38388 2.38697 2.39843 2.41066 2.42919 2.43569 2.45384 2.46465 2.48027 2.51499 2.53701 2.53967 2.54402 2.54928 2.57928 2.59091 2.66841 2.67244 2.67740 2.68941 2.70337 2.70798 2.72086 2.72660 2.73825 2.74094 2.75549 2.75754 2.77263 2.77375 2.78875 2.82025 2.83069 2.84705 2.85576 2.86748 2.89058 2.90363 2.92229 2.93028 3.07109 3.07648 3.07799 3.08480 3.08960 3.09477 3.09759 3.10589 3.10717 3.11031 3.11398 3.11670 3.12263 3.12494 3.13681 3.14095 3.14773 3.15187 3.15457 3.15768 3.16006 3.16523 3.17456 3.17705 3.18441 3.18645 3.20045 3.21032 3.21717 3.22930 3.29131 3.30298 3.31139 3.31587 3.32066 3.32593 3.32762 3.33489 3.33956 3.35154 3.36058 3.36541 3.38027 3.38849 3.40223 3.69206 3.69477 3.70246 3.70773 3.71477 3.72262 3.73488 3.73687 3.74850 3.75708 3.75920 3.76866 3.77338 3.79871 3.80557 3.91330 3.91576 3.92034 3.92709 3.92957 3.93134 3.93777 3.94052 3.94294 3.94928 3.96215 3.96668 3.97819 3.99421 4.03462 5.00918 5.01205 5.01479 5.02216 5.03113 5.03294 5.03841 5.04317 5.04437 5.06202 5.06796 5.07544 5.08489 5.13502 5.23044 5.37439 5.38696 5.40304 5.42376 5.42867 5.44649 5.44844 5.45312 5.45860 5.47801 5.49424 5.51193 5.52003 5.57024 5.60267 5.65544 5.66104 5.66360 5.67159 5.67317 5.67494 5.68350 5.68855 5.69576 5.71972 5.73797 5.75749 5.76945 5.79122 5.80454 49.89180 49.89631 49.90412 49.91049 49.91156 49.92147 49.92546 49.93061 49.93504 49.94218 49.94892 49.96077 49.97821 49.98230 49.99839 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 -0.776299 0.417595 0.384853 -0.741585 0.366198 -0.687008 0.405566 0.384841 0.320575 -0.819611 0.354589 -0.760687 0.376194 -0.766586 0.360312 0.394176 -0.739018 0.344643 0.386570 -0.738130 0.381828 0.367216 -0.779719 0.399418 0.376556 -0.757202 0.411189 0.342262 -0.722981 0.378180 0.364093 -0.770179 0.351257 0.409257 -0.831918 0.384843 0.425776 -0.791216 0.415964 0.383706 -0.822425 0.415589 0.403021 0.441140 0.357160 -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 -0.016118 0.009453 0.039133 -0.047427 0.000360 -0.012098 -0.007806 0.010914 -0.003746 -0.003751 0.019292 -0.009665 -0.021299 0.008454 0.034304 0.00000 -5.06404281e-01 9.70066856e-01 6.10240652e-01 1.73463628e+02 -6.71554967e-01 1.71147335e+02 -5.07414588e-01 -2.80472309e-01 1.62636490e+02 -6.7328 0.0006 0.0010 0.0014 5.4442 10.9638 30.6397 33.0159 37.4219 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 30.4725 32.9893 37.3601 46.7520 51.1846 52.6578 58.4864 58.8428 66.9326 67.7543 70.6620 76.0220 79.4938 84.3548 93.9640 96.8861 138.1756 149.7264 152.6308 160.6073 164.8841 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF25/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/ CONF25 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 1459.0922554501 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) -0.0501683745 PCM SMD-Coulomb. 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3.806675 2.537553 5.982223 5.429438 5.681527 5.542908 6.172358 6.091073 8.401233 8.292781 7.914654 0.964973 0.000000 7.114394 6.264289 2.138058 6.704592 6.859697 5.102920 5.247883 6.401844 4.790821 5.794969 6.467451 1.762248 2.217563 3.628586 4.436148 4.073049 6.134597 6.764196 5.227337 2.967480 2.974098 2.147912 5.004802 4.291078 4.895726 5.131070 5.627579 5.859703 7.099760 7.043516 6.692563 0.988474 1.559288 0.000000 5.276770 4.279365 3.448728 4.136403 4.486101 3.209805 3.461176 3.464007 2.351391 4.280569 5.229119 3.972737 3.862897 3.932962 4.843446 3.534890 2.705098 3.222370 1.736142 2.800400 3.096773 2.907802 4.546538 3.806741 4.303671 4.087818 3.909967 4.985651 4.501606 4.675430 3.767813 3.552825 4.508740 3.556761 0.000000 6.204758 4.847094 3.415897 5.103367 5.468168 3.093054 3.566930 4.416370 2.329186 4.686516 5.599997 3.713564 3.433084 3.282054 4.162098 3.028583 3.489616 3.849906 2.506510 1.841147 2.180964 2.110064 5.299820 4.498317 5.088105 4.874876 4.797836 5.746805 5.274869 5.532013 4.560360 3.206154 4.123026 3.228931 0.982182 0.000000 5.327611 4.966155 3.675633 3.912134 4.371528 4.180111 4.381643 3.411454 3.337704 5.014492 5.949663 4.157183 4.230020 4.595778 5.531804 4.342835 3.146213 3.678033 2.272884 3.047376 3.540039 2.889585 4.346007 3.741043 3.914444 3.390276 3.344723 4.229737 5.038555 5.046162 4.305950 3.147605 4.063003 3.367372 0.987225 1.545208 0.000000 5.953059 6.397612 4.372415 4.352550 4.897559 5.866377 6.020500 4.209344 5.069467 6.449533 7.335727 4.704239 5.038148 5.806415 6.742142 5.768854 4.567867 5.088661 3.847344 3.909448 4.562339 3.369016 4.501085 4.170136 3.803925 2.777969 3.148832 3.355226 6.371351 6.162783 5.699564 2.813666 3.474064 3.400373 2.735907 3.044855 1.760675 0.000000 5.227573 6.161873 4.456830 3.737424 4.212465 6.136234 6.139952 3.782723 5.357356 6.296797 7.147456 4.930429 5.383329 6.295715 7.253505 6.184970 4.494800 5.125537 3.916931 4.704774 5.254946 4.165271 3.752534 3.590772 2.959225 1.814626 2.310674 2.413791 6.018541 5.673466 5.427489 3.383354 4.022597 3.815286 3.081040 3.615884 2.157536 0.979314 0.000000 6.306538 6.465177 3.744748 5.068564 5.491281 5.758931 5.915946 4.903722 5.066696 6.371021 7.213866 3.938033 4.332618 5.285635 6.205620 5.387646 5.106558 5.677654 4.296277 3.517453 4.088659 2.799195 4.513740 4.086663 3.941202 3.295414 3.803097 3.901780 6.687090 6.495756 6.086535 1.873620 2.525907 2.496775 2.884048 2.985311 2.053353 0.976875 1.576609 0.000000 4.144493 3.071617 1.786300 4.629804 4.400276 3.519142 3.064478 4.297270 3.275530 2.776767 3.490094 2.757634 3.065930 3.983098 4.846420 3.633196 4.052559 4.920715 3.493477 4.450523 4.219546 4.244427 2.758296 1.775379 3.116874 4.141826 4.191090 5.069832 3.948577 3.844154 3.808820 3.964202 4.791901 3.371652 2.787518 3.243035 3.093139 4.075706 3.897617 3.824413 0.000000 4.357083 3.253626 2.141814 4.242771 4.207090 3.124950 2.897842 3.776799 2.650157 3.084473 3.945026 2.978208 3.115025 3.743559 4.665376 3.343062 3.356329 4.166513 2.660210 3.733548 3.639230 3.611438 3.231305 2.319189 3.327189 3.907830 3.869238 4.867900 3.899296 3.906958 3.519884 3.617681 4.534629 3.203029 1.804442 2.325742 2.192187 3.428254 3.394083 3.286780 0.984003 0.000000 0.989585 3.737260 5.145617 3.038615 2.206413 6.101607 5.425871 3.385493 5.710840 4.259013 4.692818 6.101143 6.566646 7.417905 8.258040 6.889458 4.386927 5.300535 4.551808 7.476846 7.484331 7.244815 1.743262 2.165244 2.133018 3.410542 3.092444 3.969988 3.278216 2.376514 3.521187 6.668334 7.426334 6.362257 4.960974 5.850859 4.931808 5.415046 4.659716 5.662267 3.522469 3.849842 0.000000 4.041874 2.208192 2.340145 4.865474 4.523454 3.054166 2.386758 4.451270 3.001265 1.807093 2.516771 3.269808 3.385300 3.981952 4.747305 3.456417 3.980615 4.821906 3.559852 4.896719 4.539045 4.853901 3.215958 2.290276 3.729234 4.850887 4.750398 5.780046 3.371010 3.407261 3.383906 4.818335 5.652759 4.170868 3.210172 3.654240 3.727090 4.921409 4.748527 4.732760 0.979748 1.558053 3.576647 0.000000 0.964591 4.341551 6.629920 3.505988 2.537402 7.104739 6.372436 3.961408 6.752679 5.047381 5.318624 7.598596 8.015617 8.733525 9.531750 8.113769 5.058004 5.853907 5.483191 8.866326 8.869491 8.705942 3.227281 3.715795 3.550269 4.554534 4.066058 4.919362 3.470778 2.504784 3.922924 8.215041 8.982918 7.919835 6.234506 7.160171 6.256446 6.776343 5.993941 7.124815 4.960506 5.258941 1.568886 4.831725 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:-3.9344,.4125,1.0122;-1.313,2.9205,.5813;1.8436,.0031,1.9267;-3.3337,-1.0301,-1.3295;-3.6766,-.5207,-.5683;1.523,2.7648,-.8658;.859,2.9453,-.1664;-2.6952,-.4223,-1.7553;1.1653,1.9987,-1.3345;-.4504,3.0384,1.0552;-.5796,3.7325,1.7124;2.7902,-.2151,2.0763;3.2572,.4293,1.5092;3.7925,1.6437,.1978;4.5089,2.2876,.252;3.0046,2.1297,-.1435;-1.4879,.8493,-2.3252;-1.4283,1.077,-3.2609;-.6076,.4878,-2.0702;3.5245,-.5698,-1.4823;3.7682,.19,-.9161;3.4298,-1.3169,-.8606;-1.9951,-1.0567,2.2295;-1.2044,-.5487,1.9388;-2.0247,-1.8147,1.6114;-2.0308,-2.9338,.1469;-2.5074,-2.3089,-.4532;-2.5596,-3.741,.1656;-2.665,2.473,-.3758;-3.1587,1.8066,.1448;-2.2556,1.9602,-1.1029;2.8534,-2.4823,.5336;3.4559,-3.1367,.9077;2.85,-1.7236,1.1672;.7403,-.314,-1.3253;1.7094,-.2616,-1.4763;.5697,-1.2848,-1.2715;.5212,-3.0148,-.9476;-.3264,-3.072,-.4604;1.2362,-2.9575,-.2844;.1977,.352,1.3265;.3681,.1421,.3804;-3.2881,-.0968,1.5619;-.0072,1.31,1.341;-4.7584,.4484,1.5124; 0.3508185 0.2398710 0.1945899 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= 8.72D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22886452581 -1147.22886453 1 1.143315597574e+03 -5.629603035281e+03 1.880002124749e+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. PT241.600S Thu Jul 18 18:06:16 2024 -19.12920 -19.12828 -19.12815 -19.12803 -19.12721 -19.12592 -19.12393 -19.12020 -19.11907 -19.11512 -19.11442 -19.11418 -19.11378 -19.11246 -19.11140 -1.02992 -1.02410 -1.02162 -1.01964 -1.01693 -1.01566 -1.01203 -1.00899 -1.00583 -1.00079 -0.99947 -0.99597 -0.99295 -0.98980 -0.98894 -0.54466 -0.54436 -0.54184 -0.54092 -0.53814 -0.53536 -0.53313 -0.53085 -0.52910 -0.52703 -0.52080 -0.52064 -0.52005 -0.51927 -0.51640 -0.44860 -0.44062 -0.43588 -0.42829 -0.41567 -0.41103 -0.40511 -0.39946 -0.39308 -0.39092 -0.38879 -0.38325 -0.37778 -0.37448 -0.36216 -0.33094 -0.33072 -0.32787 -0.32766 -0.32708 -0.32565 -0.32436 -0.32150 -0.31912 -0.31902 -0.31671 -0.31639 -0.31479 -0.31430 -0.31224 -0.00162 0.02574 0.03202 0.04359 0.05668 0.05864 0.07358 0.07644 0.08528 0.09488 0.09707 0.10478 0.10900 0.11375 0.11813 0.12016 0.12214 0.13176 0.13609 0.13706 0.14930 0.14972 0.15453 0.15953 0.16317 0.16622 0.17357 0.17642 0.18082 0.18117 0.18843 0.19471 0.19658 0.20304 0.20594 0.20839 0.21431 0.21728 0.21942 0.22293 0.22770 0.22994 0.23440 0.23594 0.23991 0.24142 0.24582 0.25301 0.25319 0.25802 0.26209 0.26532 0.26855 0.27174 0.27556 0.27604 0.28042 0.28251 0.28362 0.28655 0.29061 0.29072 0.29358 0.29460 0.29723 0.30061 0.30526 0.30636 0.31561 0.33023 0.33098 0.34089 0.36118 0.37173 0.37843 0.39224 0.40716 0.42119 0.43719 0.44489 0.45095 0.45971 0.46453 0.47912 0.48265 0.48959 0.49964 0.50834 0.52358 0.52708 0.52954 0.53650 0.54540 0.55877 0.56040 0.56695 0.56895 0.57165 0.57611 0.58777 0.59042 0.60187 0.60487 0.60992 0.61164 0.62238 0.63495 0.64582 0.65139 0.65660 0.65939 0.66399 0.67121 0.67586 0.68774 0.69294 0.70376 0.72249 0.75821 0.76569 0.93392 0.94383 0.95368 0.96737 0.96951 0.97970 0.98361 0.99324 0.99752 1.00107 1.00663 1.00886 1.01726 1.02414 1.03828 1.04314 1.04871 1.05351 1.05695 1.05840 1.06371 1.06751 1.06898 1.07470 1.08148 1.08625 1.09193 1.09414 1.09761 1.10504 1.10677 1.11155 1.11492 1.12072 1.12487 1.12873 1.13457 1.14084 1.14866 1.15624 1.17304 1.18245 1.19523 1.20895 1.22882 1.24009 1.25811 1.26222 1.27896 1.28780 1.29110 1.29619 1.29861 1.30790 1.31136 1.32367 1.32685 1.33336 1.33595 1.34734 1.34987 1.35273 1.36862 1.37753 1.39223 1.39918 1.40824 1.41072 1.41761 1.42407 1.43147 1.43713 1.44782 1.45655 1.46381 1.47231 1.47422 1.48315 1.48573 1.49707 1.51073 1.51815 1.52269 1.52371 1.53763 1.55095 1.55577 1.57109 1.57491 1.58653 1.59108 1.60173 1.60942 1.61789 1.63438 1.64562 1.65186 1.66016 1.66956 1.67922 1.69817 1.71146 1.71664 1.72976 1.73619 1.74110 1.74748 1.75589 1.76197 1.78131 1.79263 1.79535 1.80307 1.81200 1.81565 1.82970 1.84492 1.85215 1.86074 1.88359 2.03937 2.04375 2.05243 2.05744 2.06087 2.06142 2.14080 2.17519 2.18283 2.20375 2.22667 2.26098 2.27097 2.28120 2.30573 2.31907 2.33888 2.35104 2.36018 2.37162 2.38388 2.38697 2.39843 2.41066 2.42919 2.43569 2.45384 2.46465 2.48027 2.51499 2.53701 2.53967 2.54402 2.54928 2.57928 2.59091 2.66841 2.67244 2.67740 2.68941 2.70337 2.70798 2.72086 2.72660 2.73825 2.74094 2.75549 2.75754 2.77263 2.77375 2.78875 2.82025 2.83069 2.84705 2.85576 2.86748 2.89058 2.90363 2.92229 2.93028 3.07110 3.07648 3.07799 3.08480 3.08960 3.09478 3.09759 3.10589 3.10717 3.11031 3.11398 3.11670 3.12264 3.12494 3.13681 3.14095 3.14773 3.15187 3.15457 3.15768 3.16006 3.16523 3.17456 3.17705 3.18441 3.18645 3.20045 3.21032 3.21717 3.22930 3.29131 3.30298 3.31139 3.31587 3.32066 3.32593 3.32762 3.33489 3.33956 3.35154 3.36058 3.36541 3.38027 3.38849 3.40223 3.69206 3.69477 3.70246 3.70773 3.71477 3.72262 3.73488 3.73687 3.74850 3.75708 3.75920 3.76866 3.77338 3.79871 3.80557 3.91330 3.91576 3.92034 3.92709 3.92957 3.93134 3.93777 3.94052 3.94294 3.94928 3.96215 3.96668 3.97819 3.99421 4.03462 5.00918 5.01205 5.01479 5.02216 5.03113 5.03294 5.03841 5.04317 5.04437 5.06202 5.06796 5.07544 5.08489 5.13502 5.23044 5.37439 5.38696 5.40304 5.42376 5.42867 5.44649 5.44844 5.45312 5.45860 5.47801 5.49424 5.51193 5.52003 5.57024 5.60267 5.65544 5.66104 5.66360 5.67159 5.67317 5.67494 5.68350 5.68855 5.69576 5.71972 5.73797 5.75749 5.76945 5.79122 5.80454 49.89180 49.89631 49.90412 49.91049 49.91156 49.92147 49.92546 49.93061 49.93504 49.94218 49.94892 49.96077 49.97821 49.98230 49.99839 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 -0.776298 0.417595 0.384853 -0.741585 0.366198 -0.687009 0.405566 0.384840 0.320575 -0.819611 0.354589 -0.760687 0.376194 -0.766586 0.360312 0.394176 -0.739018 0.344643 0.386569 -0.738130 0.381827 0.367216 -0.779719 0.399418 0.376556 -0.757202 0.411189 0.342262 -0.722981 0.378180 0.364093 -0.770179 0.351257 0.409257 -0.831918 0.384843 0.425776 -0.791216 0.415964 0.383705 -0.822424 0.415589 0.403020 0.441140 0.357160 -0.00000 -1.2872 2.4657 1.5511 3.1847 -93.7623 -94.8782 -115.4447 8.6900 -0.3761 -0.5690 7.5994 6.4835 -14.0830 8.6900 -0.3761 -0.5690 0.5379 -30.6658 -62.7458 21.5695 -5.4978 86.8734 -44.4869 53.3604 77.7864 -17.6368 -3246.0669 -2079.8710 -1203.6464 177.4779 -151.2543 140.8212 62.2905 42.8142 -10.9570 -786.1706 -988.0777 -572.8251 -41.0345 41.0275 -64.4261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2288645 RMSD=1.973e-09 Dipole=0.4256162,1.0946952,-0.4363025 Quadrupole=4.5201186,3.5886169,-8.1087355,-5.3178751,-4.5168226,5.1166511 PG=C01 [X(H30O15)] 0 3.696935131 0.6705676486 -1.5917397347 0 1.2989810948 2.9751958526 -0.0796664087 0 -2.162752658 0.4631964871 -1.4908957946 0 3.4736254336 -1.3130088598 0.3933937926 0 3.6929588934 -0.6280398978 -0.2693839465 0 -1.231663678 2.4456868935 1.7848786782 0 -0.6988231098 2.7987794565 1.0405918014 0 2.9476643568 -0.8345180781 1.0662399474 0 -0.8257349168 1.589407027 1.9764016473 0 0.3701468114 3.2015374455 -0.3416917431 0 0.4056043235 4.0380852337 -0.8204720288 0 -3.1286801073 0.2827276885 -1.5112230014 0 -3.4591921704 0.7627036439 -0.7268250991 0 -3.6991356533 1.6092158531 0.9184998115 0 -4.3873267743 2.241644807 1.1578734612 0 -2.8437548048 2.0003068536 1.2164704681 0 1.9152004618 0.2474260757 2.1446078542 0 2.0353032782 0.2348399204 3.1018648537 0 0.9895608514 -0.045202516 1.9764628315 0 -3.219430421 -0.9507678042 1.9237104469 0 -3.5312750036 -0.0756327915 1.6168293708 0 -3.2687389583 -1.5190870852 1.1311489359 0 1.512174142 -0.4624926967 -2.7511811783 0 0.808093652 -0.0480599216 -2.2031561263 0 1.6231465289 -1.3502291816 -2.3546616007 0 1.8500414568 -2.7983651856 -1.2372435369 0 2.4519910066 -2.339115775 -0.6012093562 0 2.3340530385 -3.5720113139 -1.551362441 0 2.7831472809 2.3126688006 0.4702939611 0 3.1473903512 1.7999406532 -0.2802120481 0 2.4922468946 1.63244814 1.1121548294 0 -3.0015026827 -2.2972420722 -0.5884446748 0 -3.6873272972 -2.8420652272 -0.993395214 0 -3.0827320623 -1.4048128062 -1.0056400766 0 -0.5017919908 -0.6453998823 1.3208564649 0 -1.4246301708 -0.6386924625 1.6570191133 0 -0.3826219279 -1.5712466377 0.9995772203 0 -0.4624940367 -3.1658930899 0.2574858738 0 0.2797883166 -3.094510238 -0.3773193428 0 -1.2829746963 -2.9502029775 -0.2268422317 0 -0.4227890099 0.6627596665 -1.1393738285 0 -0.4271352611 0.2230316843 -0.2590999066 0 2.9419535428 0.3097272806 -2.120016598 0 -0.1859483877 1.5955720057 -0.9558716031 0 4.4173627952 0.8352495577 -2.2116584704 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:3.6969,.6706,-1.5917;1.299,2.9752,-.0797;-2.1628,.4632,-1.4909;3.4736,-1.313,.3934;3.693,-.628,-.2694;-1.2317,2.4457,1.7849;-.6988,2.7988,1.0406;2.9477,-.8345,1.0662;-.8257,1.5894,1.9764;.3701,3.2015,-.3417;.4056,4.0381,-.8205;-3.1287,.2827,-1.5112;-3.4592,.7627,-.7268;-3.6991,1.6092,.9185;-4.3873,2.2416,1.1579;-2.8438,2.0003,1.2165;1.9152,.2474,2.1446;2.0353,.2348,3.1019;.9896,-.0452,1.9765;-3.2194,-.9508,1.9237;-3.5313,-.0756,1.6168;-3.2687,-1.5191,1.1311;1.5122,-.4625,-2.7512;.8081,-.0481,-2.2032;1.6231,-1.3502,-2.3547;1.85,-2.7984,-1.2372;2.452,-2.3391,-.6012;2.3341,-3.572,-1.5514;2.7831,2.3127,.4703;3.1474,1.7999,-.2802;2.4922,1.6324,1.1122;-3.0015,-2.2972,-.5884;-3.6873,-2.8421,-.9934;-3.0827,-1.4048,-1.0056;-.5018,-.6454,1.3209;-1.4246,-.6387,1.657;-.3826,-1.5712,.9996;-.4625,-3.1659,.2575;.2798,-3.0945,-.3773;-1.283,-2.9502,-.2268;-.4228,.6628,-1.1394;-.4271,.223,-.2591;2.942,.3097,-2.12;-.1859,1.5956,-.9559;4.4174,.8353,-2.2117; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF25/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/ CONF25 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 1459.0922554501 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) -0.0501683745 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.653472 0.000000 5.864223 4.503922 0.000000 2.815173 4.831311 6.202758 0.000000 1.853381 4.330177 6.080481 0.978041 0.000000 6.232470 3.187644 3.940545 6.180920 6.157897 0.000000 5.548076 2.297242 3.742521 5.893640 5.722489 0.981100 0.000000 3.145083 4.306411 5.859980 0.978933 1.543369 5.361247 5.147658 0.000000 5.833562 3.265309 3.883055 5.423507 5.511735 0.966786 1.534415 4.576281 0.000000 4.363021 0.991272 3.903173 5.527482 5.070697 2.767564 1.793215 4.991554 3.066375 0.000000 4.771571 1.573737 4.452612 6.286528 5.734381 3.464712 2.493832 5.810681 3.915958 0.964521 0.000000 6.837099 5.376144 0.982852 7.054387 6.993313 4.375083 4.329721 6.694290 4.378869 4.704152 5.202981 0.000000 7.208795 5.287168 1.534361 7.323075 7.300458 3.755392 3.858627 6.842076 3.863414 4.556323 5.066907 0.977187 0.000000 7.866653 5.276685 3.078802 7.762966 7.814054 2.745672 3.229836 7.083333 3.062022 4.547816 5.076645 2.826401 1.865811 0.000000 8.682393 5.865467 3.889420 8.661095 8.692708 3.223814 3.732186 7.954450 3.712188 5.079729 5.487553 3.541980 2.569200 0.964818 0.000000 7.241193 4.448892 3.186896 7.180864 7.200319 1.766434 2.295479 6.449755 2.195162 3.768287 4.342811 3.235981 2.384706 0.986618 1.563423 0.000000 4.161000 3.573213 5.467462 2.816096 3.123175 3.855452 3.815937 1.843763 3.056458 4.158804 5.043776 6.229533 6.115123 5.905809 6.683742 5.155743 0.000000 4.998080 4.263081 6.226497 3.435174 3.854569 4.158770 4.277625 2.473802 3.359622 4.840674 5.701344 6.924565 6.717662 6.288067 7.004038 5.520579 0.964844 0.000000 4.535887 3.666908 4.713611 3.206870 3.562568 3.342914 3.437256 2.299064 2.442795 4.037182 4.983682 5.406607 5.268005 5.083332 5.900058 4.410896 0.985248 1.561580 0.000000 7.926111 6.312112 3.843878 6.875324 7.259128 3.937816 4.603527 6.227506 3.490708 5.937908 6.749820 3.650824 3.165250 2.791788 3.484535 3.057803 5.277206 5.514158 4.305629 0.000000 7.943472 5.959616 3.438189 7.217792 7.486822 3.416651 4.076405 6.546427 3.197123 5.458639 6.193717 3.174148 2.490125 1.831545 2.512616 2.223173 5.481515 5.769620 4.535220 0.978409 0.000000 7.792902 6.521405 3.468108 6.785737 7.156863 4.505160 5.025598 6.254320 4.042951 6.139629 6.942030 3.201294 2.948713 3.164923 3.923654 3.545987 5.569641 5.923921 4.584758 0.976510 1.545436 0.000000 2.720535 4.358916 3.993784 3.802502 3.307952 6.046651 5.468267 4.095331 5.659165 4.531554 5.020691 4.861109 5.505779 6.701961 7.576093 6.386060 4.963382 5.917608 4.774712 6.669416 6.683229 6.248681 0.000000 3.039023 3.726963 3.097519 3.930296 3.521122 5.126773 4.571345 3.985628 4.776965 3.770508 4.332481 4.010783 4.587659 5.727688 6.597853 5.406075 4.496226 5.452460 4.183557 5.836682 5.781278 5.468279 0.983776 0.000000 2.994373 4.897958 4.285748 3.313226 3.025568 6.300374 5.842393 3.704440 5.778978 5.132313 5.733243 5.094879 5.739730 6.913652 7.833598 6.628143 4.783432 5.697017 4.567621 6.474148 6.630641 6.009154 0.978580 1.543668 0.000000 3.945907 5.914191 5.177320 2.738848 3.007226 6.791923 6.558450 3.219861 6.061340 6.244272 6.999797 5.861388 6.413244 7.407251 8.369173 7.147006 4.551704 5.297407 4.318361 6.253382 6.672149 5.783403 2.804008 3.095613 1.843150 0.000000 3.404296 5.462906 5.471778 1.756664 2.139600 6.492847 6.246688 2.299977 5.728949 5.924547 6.701080 6.232662 6.676762 7.465601 8.417482 7.083747 3.810230 4.528977 3.747684 6.361427 6.770711 6.033263 3.004555 3.243080 2.177033 0.988834 0.000000 4.456294 6.789933 6.042170 3.191206 3.486698 7.749679 7.516884 3.836956 7.004971 7.155501 7.884585 6.685961 7.282260 8.327347 9.290614 8.094524 5.331392 6.019459 5.166390 7.056077 7.527561 6.542296 3.432806 3.895076 2.467183 0.965125 1.561003 0.000000 2.789890 1.715852 5.632827 3.691641 3.165857 4.226646 3.561694 3.207336 3.976870 2.696661 3.208715 6.557192 6.542346 6.535727 7.203715 5.684749 2.796764 3.435376 3.323410 6.985226 6.847661 7.193359 4.437882 4.076912 4.768941 5.468916 4.785069 6.238449 0.000000 1.815926 2.199559 5.608053 3.201660 2.488544 4.884435 4.187548 2.965332 4.574096 3.111484 3.580302 6.573156 6.702407 6.953287 7.683434 6.178513 3.131828 3.889052 3.626757 7.277368 7.191739 7.360340 3.728032 3.547553 4.068197 4.872724 4.209324 5.579893 0.979195 0.000000 3.112480 2.155758 5.460041 3.186760 2.908636 3.870585 3.398290 2.509071 3.428962 3.013141 3.725079 6.348124 6.289509 6.194454 6.906645 5.349684 1.821326 2.474076 2.412386 6.320988 6.281326 6.566696 4.502742 4.080658 4.655160 5.056106 4.325570 5.848568 0.979443 1.547886 0.000000 7.394834 6.822875 3.022903 6.622689 6.906797 5.591097 5.824563 6.345875 5.139887 6.454881 7.197124 2.742980 3.097079 4.244760 5.056840 4.663854 6.174049 6.737896 5.251573 2.858568 3.174813 1.906290 5.330761 4.709473 5.040212 4.920320 5.453669 5.569596 7.472241 7.395323 6.965328 0.000000 8.199021 7.716132 3.673770 7.452546 7.739168 6.458282 6.699805 7.231560 6.053623 7.308416 8.007400 3.216296 3.621804 4.844521 5.564357 5.389220 7.126032 7.680300 6.206108 3.507911 3.806675 2.537553 5.982223 5.429438 5.681527 5.542908 6.172358 6.091073 8.401233 8.292781 7.914654 0.964973 0.000000 7.114394 6.264289 2.138058 6.704592 6.859697 5.102920 5.247883 6.401844 4.790821 5.794969 6.467451 1.762248 2.217563 3.628586 4.436148 4.073049 6.134597 6.764196 5.227337 2.967480 2.974098 2.147912 5.004802 4.291078 4.895726 5.131070 5.627579 5.859703 7.099760 7.043516 6.692563 0.988474 1.559288 0.000000 5.276770 4.279365 3.448728 4.136403 4.486101 3.209805 3.461176 3.464007 2.351391 4.280569 5.229119 3.972737 3.862897 3.932962 4.843446 3.534890 2.705098 3.222370 1.736142 2.800400 3.096773 2.907802 4.546538 3.806741 4.303671 4.087818 3.909967 4.985651 4.501606 4.675430 3.767813 3.552825 4.508740 3.556761 0.000000 6.204758 4.847094 3.415897 5.103367 5.468168 3.093054 3.566930 4.416370 2.329186 4.686516 5.599997 3.713564 3.433084 3.282054 4.162098 3.028583 3.489616 3.849906 2.506510 1.841147 2.180964 2.110064 5.299820 4.498317 5.088105 4.874876 4.797836 5.746805 5.274869 5.532013 4.560360 3.206154 4.123026 3.228931 0.982182 0.000000 5.327611 4.966155 3.675633 3.912134 4.371528 4.180111 4.381643 3.411454 3.337704 5.014492 5.949663 4.157183 4.230020 4.595778 5.531804 4.342835 3.146213 3.678033 2.272884 3.047376 3.540039 2.889585 4.346007 3.741043 3.914444 3.390276 3.344723 4.229737 5.038555 5.046162 4.305950 3.147605 4.063003 3.367372 0.987225 1.545208 0.000000 5.953059 6.397612 4.372415 4.352550 4.897559 5.866377 6.020500 4.209344 5.069467 6.449533 7.335727 4.704239 5.038148 5.806415 6.742142 5.768854 4.567867 5.088661 3.847344 3.909448 4.562339 3.369016 4.501085 4.170136 3.803925 2.777969 3.148832 3.355226 6.371351 6.162783 5.699564 2.813666 3.474064 3.400373 2.735907 3.044855 1.760675 0.000000 5.227573 6.161873 4.456830 3.737424 4.212465 6.136234 6.139952 3.782723 5.357356 6.296797 7.147456 4.930429 5.383329 6.295715 7.253505 6.184970 4.494800 5.125537 3.916931 4.704774 5.254946 4.165271 3.752534 3.590772 2.959225 1.814626 2.310674 2.413791 6.018541 5.673466 5.427489 3.383354 4.022597 3.815286 3.081040 3.615884 2.157536 0.979314 0.000000 6.306538 6.465177 3.744748 5.068564 5.491281 5.758931 5.915946 4.903722 5.066696 6.371021 7.213866 3.938033 4.332618 5.285635 6.205620 5.387646 5.106558 5.677654 4.296277 3.517453 4.088659 2.799195 4.513740 4.086663 3.941202 3.295414 3.803097 3.901780 6.687090 6.495756 6.086535 1.873620 2.525907 2.496775 2.884048 2.985311 2.053353 0.976875 1.576609 0.000000 4.144493 3.071617 1.786300 4.629804 4.400276 3.519142 3.064478 4.297270 3.275530 2.776767 3.490094 2.757634 3.065930 3.983098 4.846420 3.633196 4.052559 4.920715 3.493477 4.450523 4.219546 4.244427 2.758296 1.775379 3.116874 4.141826 4.191090 5.069832 3.948577 3.844154 3.808820 3.964202 4.791901 3.371652 2.787518 3.243035 3.093139 4.075706 3.897617 3.824413 0.000000 4.357083 3.253626 2.141814 4.242771 4.207090 3.124950 2.897842 3.776799 2.650157 3.084473 3.945026 2.978208 3.115025 3.743559 4.665376 3.343062 3.356329 4.166513 2.660210 3.733548 3.639230 3.611438 3.231305 2.319189 3.327189 3.907830 3.869238 4.867900 3.899296 3.906958 3.519884 3.617681 4.534629 3.203029 1.804442 2.325742 2.192187 3.428254 3.394083 3.286780 0.984003 0.000000 0.989585 3.737260 5.145617 3.038615 2.206413 6.101607 5.425871 3.385493 5.710840 4.259013 4.692818 6.101143 6.566646 7.417905 8.258040 6.889458 4.386927 5.300535 4.551808 7.476846 7.484331 7.244815 1.743262 2.165244 2.133018 3.410542 3.092444 3.969988 3.278216 2.376514 3.521187 6.668334 7.426334 6.362257 4.960974 5.850859 4.931808 5.415046 4.659716 5.662267 3.522469 3.849842 0.000000 4.041874 2.208192 2.340145 4.865474 4.523454 3.054166 2.386758 4.451270 3.001265 1.807093 2.516771 3.269808 3.385300 3.981952 4.747305 3.456417 3.980615 4.821906 3.559852 4.896719 4.539045 4.853901 3.215958 2.290276 3.729234 4.850887 4.750398 5.780046 3.371010 3.407261 3.383906 4.818335 5.652759 4.170868 3.210172 3.654240 3.727090 4.921409 4.748527 4.732760 0.979748 1.558053 3.576647 0.000000 0.964591 4.341551 6.629920 3.505988 2.537402 7.104739 6.372436 3.961408 6.752679 5.047381 5.318624 7.598596 8.015617 8.733525 9.531750 8.113769 5.058004 5.853907 5.483191 8.866326 8.869491 8.705942 3.227281 3.715795 3.550269 4.554534 4.066058 4.919362 3.470778 2.504784 3.922924 8.215041 8.982918 7.919835 6.234506 7.160171 6.256446 6.776343 5.993941 7.124815 4.960506 5.258941 1.568886 4.831725 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:-3.9344,.4125,1.0122;-1.313,2.9205,.5813;1.8436,.0031,1.9267;-3.3337,-1.0301,-1.3295;-3.6766,-.5207,-.5683;1.523,2.7648,-.8658;.859,2.9453,-.1664;-2.6952,-.4223,-1.7553;1.1653,1.9987,-1.3345;-.4504,3.0384,1.0552;-.5796,3.7325,1.7124;2.7902,-.2151,2.0763;3.2572,.4293,1.5092;3.7925,1.6437,.1978;4.5089,2.2876,.252;3.0046,2.1297,-.1435;-1.4879,.8493,-2.3252;-1.4283,1.077,-3.2609;-.6076,.4878,-2.0702;3.5245,-.5698,-1.4823;3.7682,.19,-.9161;3.4298,-1.3169,-.8606;-1.9951,-1.0567,2.2295;-1.2044,-.5487,1.9388;-2.0247,-1.8147,1.6114;-2.0308,-2.9338,.1469;-2.5074,-2.3089,-.4532;-2.5596,-3.741,.1656;-2.665,2.473,-.3758;-3.1587,1.8066,.1448;-2.2556,1.9602,-1.1029;2.8534,-2.4823,.5336;3.4559,-3.1367,.9077;2.85,-1.7236,1.1672;.7403,-.314,-1.3253;1.7094,-.2616,-1.4763;.5697,-1.2848,-1.2715;.5212,-3.0148,-.9476;-.3264,-3.072,-.4604;1.2362,-2.9575,-.2844;.1977,.352,1.3265;.3681,.1421,.3804;-3.2881,-.0968,1.5619;-.0072,1.31,1.341;-4.7584,.4484,1.5124; 0.3508185 0.2398710 0.1945899 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= 8.72D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22886452581 -1147.22886453 1 1.143315597574e+03 -5.629603035281e+03 1.880002124749e+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. PT17586S Thu Jul 18 18:25:56 2024 -19.12920 -19.12828 -19.12815 -19.12803 -19.12721 -19.12592 -19.12393 -19.12020 -19.11907 -19.11512 -19.11442 -19.11418 -19.11378 -19.11246 -19.11140 -1.02992 -1.02410 -1.02162 -1.01964 -1.01693 -1.01566 -1.01203 -1.00899 -1.00583 -1.00079 -0.99947 -0.99597 -0.99295 -0.98980 -0.98894 -0.54466 -0.54436 -0.54184 -0.54092 -0.53814 -0.53536 -0.53313 -0.53085 -0.52910 -0.52703 -0.52080 -0.52064 -0.52005 -0.51927 -0.51640 -0.44860 -0.44062 -0.43588 -0.42829 -0.41567 -0.41103 -0.40511 -0.39946 -0.39308 -0.39092 -0.38879 -0.38325 -0.37778 -0.37448 -0.36216 -0.33094 -0.33072 -0.32787 -0.32766 -0.32708 -0.32565 -0.32436 -0.32150 -0.31912 -0.31902 -0.31671 -0.31639 -0.31479 -0.31430 -0.31224 -0.00162 0.02574 0.03202 0.04359 0.05668 0.05864 0.07358 0.07644 0.08528 0.09488 0.09707 0.10478 0.10900 0.11375 0.11813 0.12016 0.12214 0.13176 0.13609 0.13706 0.14930 0.14972 0.15453 0.15953 0.16317 0.16622 0.17357 0.17642 0.18082 0.18117 0.18843 0.19471 0.19658 0.20304 0.20594 0.20839 0.21431 0.21728 0.21942 0.22293 0.22770 0.22994 0.23440 0.23594 0.23991 0.24142 0.24582 0.25301 0.25319 0.25802 0.26209 0.26532 0.26855 0.27174 0.27556 0.27604 0.28042 0.28251 0.28362 0.28655 0.29061 0.29072 0.29358 0.29460 0.29723 0.30061 0.30526 0.30636 0.31561 0.33023 0.33098 0.34089 0.36118 0.37173 0.37843 0.39224 0.40716 0.42119 0.43719 0.44489 0.45095 0.45971 0.46453 0.47912 0.48265 0.48959 0.49964 0.50834 0.52358 0.52708 0.52954 0.53650 0.54540 0.55877 0.56040 0.56695 0.56895 0.57165 0.57611 0.58777 0.59042 0.60187 0.60487 0.60992 0.61164 0.62238 0.63495 0.64582 0.65139 0.65660 0.65939 0.66399 0.67121 0.67586 0.68774 0.69294 0.70376 0.72249 0.75821 0.76569 0.93392 0.94383 0.95368 0.96737 0.96951 0.97970 0.98361 0.99324 0.99752 1.00107 1.00663 1.00886 1.01726 1.02414 1.03828 1.04314 1.04871 1.05351 1.05695 1.05840 1.06371 1.06751 1.06898 1.07470 1.08148 1.08625 1.09193 1.09414 1.09761 1.10504 1.10677 1.11155 1.11492 1.12072 1.12487 1.12873 1.13457 1.14084 1.14866 1.15624 1.17304 1.18245 1.19523 1.20895 1.22882 1.24009 1.25811 1.26222 1.27896 1.28780 1.29110 1.29619 1.29861 1.30790 1.31136 1.32367 1.32685 1.33336 1.33595 1.34734 1.34987 1.35273 1.36862 1.37753 1.39223 1.39918 1.40824 1.41072 1.41761 1.42407 1.43147 1.43713 1.44782 1.45655 1.46381 1.47231 1.47422 1.48315 1.48573 1.49707 1.51073 1.51815 1.52269 1.52371 1.53763 1.55095 1.55577 1.57109 1.57491 1.58653 1.59108 1.60173 1.60942 1.61789 1.63438 1.64562 1.65186 1.66016 1.66956 1.67922 1.69817 1.71146 1.71664 1.72976 1.73619 1.74110 1.74748 1.75589 1.76197 1.78131 1.79263 1.79535 1.80307 1.81200 1.81565 1.82970 1.84492 1.85215 1.86074 1.88359 2.03937 2.04375 2.05243 2.05744 2.06087 2.06142 2.14080 2.17519 2.18283 2.20375 2.22667 2.26098 2.27097 2.28120 2.30573 2.31907 2.33888 2.35104 2.36018 2.37162 2.38388 2.38697 2.39843 2.41066 2.42919 2.43569 2.45384 2.46465 2.48027 2.51499 2.53701 2.53967 2.54402 2.54928 2.57928 2.59091 2.66841 2.67244 2.67740 2.68941 2.70337 2.70798 2.72086 2.72660 2.73825 2.74094 2.75549 2.75754 2.77263 2.77375 2.78875 2.82025 2.83069 2.84705 2.85576 2.86748 2.89058 2.90363 2.92229 2.93028 3.07110 3.07648 3.07799 3.08480 3.08960 3.09478 3.09759 3.10589 3.10717 3.11031 3.11398 3.11670 3.12264 3.12494 3.13681 3.14095 3.14773 3.15187 3.15457 3.15768 3.16006 3.16523 3.17456 3.17705 3.18441 3.18645 3.20045 3.21032 3.21717 3.22930 3.29131 3.30298 3.31139 3.31587 3.32066 3.32593 3.32762 3.33489 3.33956 3.35154 3.36058 3.36541 3.38027 3.38849 3.40223 3.69206 3.69477 3.70246 3.70773 3.71477 3.72262 3.73488 3.73687 3.74850 3.75708 3.75920 3.76866 3.77338 3.79871 3.80557 3.91330 3.91576 3.92034 3.92709 3.92957 3.93134 3.93777 3.94052 3.94294 3.94928 3.96215 3.96668 3.97819 3.99421 4.03462 5.00918 5.01205 5.01479 5.02216 5.03113 5.03294 5.03841 5.04317 5.04437 5.06202 5.06796 5.07544 5.08489 5.13502 5.23044 5.37439 5.38696 5.40304 5.42376 5.42867 5.44649 5.44844 5.45312 5.45860 5.47801 5.49424 5.51193 5.52003 5.57024 5.60267 5.65544 5.66104 5.66360 5.67159 5.67317 5.67494 5.68350 5.68855 5.69576 5.71972 5.73797 5.75749 5.76945 5.79122 5.80454 49.89180 49.89631 49.90412 49.91049 49.91156 49.92147 49.92546 49.93061 49.93504 49.94218 49.94892 49.96077 49.97821 49.98230 49.99839 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 -0.776298 0.417595 0.384853 -0.741585 0.366198 -0.687009 0.405566 0.384840 0.320575 -0.819611 0.354589 -0.760687 0.376194 -0.766586 0.360312 0.394176 -0.739018 0.344643 0.386569 -0.738130 0.381827 0.367216 -0.779719 0.399418 0.376556 -0.757202 0.411189 0.342262 -0.722981 0.378180 0.364093 -0.770179 0.351257 0.409257 -0.831918 0.384843 0.425776 -0.791216 0.415964 0.383705 -0.822424 0.415589 0.403020 0.441140 0.357160 -0.00000 -1.2872 2.4657 1.5511 3.1847 -93.7623 -94.8782 -115.4447 8.6900 -0.3761 -0.5690 7.5994 6.4835 -14.0830 8.6900 -0.3761 -0.5690 0.5379 -30.6658 -62.7458 21.5695 -5.4978 86.8734 -44.4869 53.3604 77.7864 -17.6368 -3246.0669 -2079.8710 -1203.6464 177.4779 -151.2543 140.8212 62.2905 42.8142 -10.9570 -786.1706 -988.0777 -572.8251 -41.0345 41.0275 -64.4261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2288645 RMSD=1.973e-09 Dipole=0.4256162,1.0946952,-0.4363025 Quadrupole=4.5201186,3.5886169,-8.1087355,-5.3178751,-4.5168226,5.1166511 PG=C01 [X(H30O15)] 0 3.696935131 0.6705676486 -1.5917397347 0 1.2989810948 2.9751958526 -0.0796664087 0 -2.162752658 0.4631964871 -1.4908957946 0 3.4736254336 -1.3130088598 0.3933937926 0 3.6929588934 -0.6280398978 -0.2693839465 0 -1.231663678 2.4456868935 1.7848786782 0 -0.6988231098 2.7987794565 1.0405918014 0 2.9476643568 -0.8345180781 1.0662399474 0 -0.8257349168 1.589407027 1.9764016473 0 0.3701468114 3.2015374455 -0.3416917431 0 0.4056043235 4.0380852337 -0.8204720288 0 -3.1286801073 0.2827276885 -1.5112230014 0 -3.4591921704 0.7627036439 -0.7268250991 0 -3.6991356533 1.6092158531 0.9184998115 0 -4.3873267743 2.241644807 1.1578734612 0 -2.8437548048 2.0003068536 1.2164704681 0 1.9152004618 0.2474260757 2.1446078542 0 2.0353032782 0.2348399204 3.1018648537 0 0.9895608514 -0.045202516 1.9764628315 0 -3.219430421 -0.9507678042 1.9237104469 0 -3.5312750036 -0.0756327915 1.6168293708 0 -3.2687389583 -1.5190870852 1.1311489359 0 1.512174142 -0.4624926967 -2.7511811783 0 0.808093652 -0.0480599216 -2.2031561263 0 1.6231465289 -1.3502291816 -2.3546616007 0 1.8500414568 -2.7983651856 -1.2372435369 0 2.4519910066 -2.339115775 -0.6012093562 0 2.3340530385 -3.5720113139 -1.551362441 0 2.7831472809 2.3126688006 0.4702939611 0 3.1473903512 1.7999406532 -0.2802120481 0 2.4922468946 1.63244814 1.1121548294 0 -3.0015026827 -2.2972420722 -0.5884446748 0 -3.6873272972 -2.8420652272 -0.993395214 0 -3.0827320623 -1.4048128062 -1.0056400766 0 -0.5017919908 -0.6453998823 1.3208564649 0 -1.4246301708 -0.6386924625 1.6570191133 0 -0.3826219279 -1.5712466377 0.9995772203 0 -0.4624940367 -3.1658930899 0.2574858738 0 0.2797883166 -3.094510238 -0.3773193428 0 -1.2829746963 -2.9502029775 -0.2268422317 0 -0.4227890099 0.6627596665 -1.1393738285 0 -0.4271352611 0.2230316843 -0.2590999066 0 2.9419535428 0.3097272806 -2.120016598 0 -0.1859483877 1.5955720057 -0.9558716031 0 4.4173627952 0.8352495577 -2.2116584704 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:3.6969,.6706,-1.5917;1.299,2.9752,-.0797;-2.1628,.4632,-1.4909;3.4736,-1.313,.3934;3.693,-.628,-.2694;-1.2317,2.4457,1.7849;-.6988,2.7988,1.0406;2.9477,-.8345,1.0662;-.8257,1.5894,1.9764;.3701,3.2015,-.3417;.4056,4.0381,-.8205;-3.1287,.2827,-1.5112;-3.4592,.7627,-.7268;-3.6991,1.6092,.9185;-4.3873,2.2416,1.1579;-2.8438,2.0003,1.2165;1.9152,.2474,2.1446;2.0353,.2348,3.1019;.9896,-.0452,1.9765;-3.2194,-.9508,1.9237;-3.5313,-.0756,1.6168;-3.2687,-1.5191,1.1311;1.5122,-.4625,-2.7512;.8081,-.0481,-2.2032;1.6231,-1.3502,-2.3547;1.85,-2.7984,-1.2372;2.452,-2.3391,-.6012;2.3341,-3.572,-1.5514;2.7831,2.3127,.4703;3.1474,1.7999,-.2802;2.4922,1.6324,1.1122;-3.0015,-2.2972,-.5884;-3.6873,-2.8421,-.9934;-3.0827,-1.4048,-1.0056;-.5018,-.6454,1.3209;-1.4246,-.6387,1.657;-.3826,-1.5712,.9996;-.4625,-3.1659,.2575;.2798,-3.0945,-.3773;-1.283,-2.9502,-.2268;-.4228,.6628,-1.1394;-.4271,.223,-.2591;2.942,.3097,-2.12;-.1859,1.5956,-.9559;4.4174,.8353,-2.2117; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF25/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/ CONF25 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 1459.0922554501 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) -0.0501683745 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.653472 0.000000 5.864223 4.503922 0.000000 2.815173 4.831311 6.202758 0.000000 1.853381 4.330177 6.080481 0.978041 0.000000 6.232470 3.187644 3.940545 6.180920 6.157897 0.000000 5.548076 2.297242 3.742521 5.893640 5.722489 0.981100 0.000000 3.145083 4.306411 5.859980 0.978933 1.543369 5.361247 5.147658 0.000000 5.833562 3.265309 3.883055 5.423507 5.511735 0.966786 1.534415 4.576281 0.000000 4.363021 0.991272 3.903173 5.527482 5.070697 2.767564 1.793215 4.991554 3.066375 0.000000 4.771571 1.573737 4.452612 6.286528 5.734381 3.464712 2.493832 5.810681 3.915958 0.964521 0.000000 6.837099 5.376144 0.982852 7.054387 6.993313 4.375083 4.329721 6.694290 4.378869 4.704152 5.202981 0.000000 7.208795 5.287168 1.534361 7.323075 7.300458 3.755392 3.858627 6.842076 3.863414 4.556323 5.066907 0.977187 0.000000 7.866653 5.276685 3.078802 7.762966 7.814054 2.745672 3.229836 7.083333 3.062022 4.547816 5.076645 2.826401 1.865811 0.000000 8.682393 5.865467 3.889420 8.661095 8.692708 3.223814 3.732186 7.954450 3.712188 5.079729 5.487553 3.541980 2.569200 0.964818 0.000000 7.241193 4.448892 3.186896 7.180864 7.200319 1.766434 2.295479 6.449755 2.195162 3.768287 4.342811 3.235981 2.384706 0.986618 1.563423 0.000000 4.161000 3.573213 5.467462 2.816096 3.123175 3.855452 3.815937 1.843763 3.056458 4.158804 5.043776 6.229533 6.115123 5.905809 6.683742 5.155743 0.000000 4.998080 4.263081 6.226497 3.435174 3.854569 4.158770 4.277625 2.473802 3.359622 4.840674 5.701344 6.924565 6.717662 6.288067 7.004038 5.520579 0.964844 0.000000 4.535887 3.666908 4.713611 3.206870 3.562568 3.342914 3.437256 2.299064 2.442795 4.037182 4.983682 5.406607 5.268005 5.083332 5.900058 4.410896 0.985248 1.561580 0.000000 7.926111 6.312112 3.843878 6.875324 7.259128 3.937816 4.603527 6.227506 3.490708 5.937908 6.749820 3.650824 3.165250 2.791788 3.484535 3.057803 5.277206 5.514158 4.305629 0.000000 7.943472 5.959616 3.438189 7.217792 7.486822 3.416651 4.076405 6.546427 3.197123 5.458639 6.193717 3.174148 2.490125 1.831545 2.512616 2.223173 5.481515 5.769620 4.535220 0.978409 0.000000 7.792902 6.521405 3.468108 6.785737 7.156863 4.505160 5.025598 6.254320 4.042951 6.139629 6.942030 3.201294 2.948713 3.164923 3.923654 3.545987 5.569641 5.923921 4.584758 0.976510 1.545436 0.000000 2.720535 4.358916 3.993784 3.802502 3.307952 6.046651 5.468267 4.095331 5.659165 4.531554 5.020691 4.861109 5.505779 6.701961 7.576093 6.386060 4.963382 5.917608 4.774712 6.669416 6.683229 6.248681 0.000000 3.039023 3.726963 3.097519 3.930296 3.521122 5.126773 4.571345 3.985628 4.776965 3.770508 4.332481 4.010783 4.587659 5.727688 6.597853 5.406075 4.496226 5.452460 4.183557 5.836682 5.781278 5.468279 0.983776 0.000000 2.994373 4.897958 4.285748 3.313226 3.025568 6.300374 5.842393 3.704440 5.778978 5.132313 5.733243 5.094879 5.739730 6.913652 7.833598 6.628143 4.783432 5.697017 4.567621 6.474148 6.630641 6.009154 0.978580 1.543668 0.000000 3.945907 5.914191 5.177320 2.738848 3.007226 6.791923 6.558450 3.219861 6.061340 6.244272 6.999797 5.861388 6.413244 7.407251 8.369173 7.147006 4.551704 5.297407 4.318361 6.253382 6.672149 5.783403 2.804008 3.095613 1.843150 0.000000 3.404296 5.462906 5.471778 1.756664 2.139600 6.492847 6.246688 2.299977 5.728949 5.924547 6.701080 6.232662 6.676762 7.465601 8.417482 7.083747 3.810230 4.528977 3.747684 6.361427 6.770711 6.033263 3.004555 3.243080 2.177033 0.988834 0.000000 4.456294 6.789933 6.042170 3.191206 3.486698 7.749679 7.516884 3.836956 7.004971 7.155501 7.884585 6.685961 7.282260 8.327347 9.290614 8.094524 5.331392 6.019459 5.166390 7.056077 7.527561 6.542296 3.432806 3.895076 2.467183 0.965125 1.561003 0.000000 2.789890 1.715852 5.632827 3.691641 3.165857 4.226646 3.561694 3.207336 3.976870 2.696661 3.208715 6.557192 6.542346 6.535727 7.203715 5.684749 2.796764 3.435376 3.323410 6.985226 6.847661 7.193359 4.437882 4.076912 4.768941 5.468916 4.785069 6.238449 0.000000 1.815926 2.199559 5.608053 3.201660 2.488544 4.884435 4.187548 2.965332 4.574096 3.111484 3.580302 6.573156 6.702407 6.953287 7.683434 6.178513 3.131828 3.889052 3.626757 7.277368 7.191739 7.360340 3.728032 3.547553 4.068197 4.872724 4.209324 5.579893 0.979195 0.000000 3.112480 2.155758 5.460041 3.186760 2.908636 3.870585 3.398290 2.509071 3.428962 3.013141 3.725079 6.348124 6.289509 6.194454 6.906645 5.349684 1.821326 2.474076 2.412386 6.320988 6.281326 6.566696 4.502742 4.080658 4.655160 5.056106 4.325570 5.848568 0.979443 1.547886 0.000000 7.394834 6.822875 3.022903 6.622689 6.906797 5.591097 5.824563 6.345875 5.139887 6.454881 7.197124 2.742980 3.097079 4.244760 5.056840 4.663854 6.174049 6.737896 5.251573 2.858568 3.174813 1.906290 5.330761 4.709473 5.040212 4.920320 5.453669 5.569596 7.472241 7.395323 6.965328 0.000000 8.199021 7.716132 3.673770 7.452546 7.739168 6.458282 6.699805 7.231560 6.053623 7.308416 8.007400 3.216296 3.621804 4.844521 5.564357 5.389220 7.126032 7.680300 6.206108 3.507911 3.806675 2.537553 5.982223 5.429438 5.681527 5.542908 6.172358 6.091073 8.401233 8.292781 7.914654 0.964973 0.000000 7.114394 6.264289 2.138058 6.704592 6.859697 5.102920 5.247883 6.401844 4.790821 5.794969 6.467451 1.762248 2.217563 3.628586 4.436148 4.073049 6.134597 6.764196 5.227337 2.967480 2.974098 2.147912 5.004802 4.291078 4.895726 5.131070 5.627579 5.859703 7.099760 7.043516 6.692563 0.988474 1.559288 0.000000 5.276770 4.279365 3.448728 4.136403 4.486101 3.209805 3.461176 3.464007 2.351391 4.280569 5.229119 3.972737 3.862897 3.932962 4.843446 3.534890 2.705098 3.222370 1.736142 2.800400 3.096773 2.907802 4.546538 3.806741 4.303671 4.087818 3.909967 4.985651 4.501606 4.675430 3.767813 3.552825 4.508740 3.556761 0.000000 6.204758 4.847094 3.415897 5.103367 5.468168 3.093054 3.566930 4.416370 2.329186 4.686516 5.599997 3.713564 3.433084 3.282054 4.162098 3.028583 3.489616 3.849906 2.506510 1.841147 2.180964 2.110064 5.299820 4.498317 5.088105 4.874876 4.797836 5.746805 5.274869 5.532013 4.560360 3.206154 4.123026 3.228931 0.982182 0.000000 5.327611 4.966155 3.675633 3.912134 4.371528 4.180111 4.381643 3.411454 3.337704 5.014492 5.949663 4.157183 4.230020 4.595778 5.531804 4.342835 3.146213 3.678033 2.272884 3.047376 3.540039 2.889585 4.346007 3.741043 3.914444 3.390276 3.344723 4.229737 5.038555 5.046162 4.305950 3.147605 4.063003 3.367372 0.987225 1.545208 0.000000 5.953059 6.397612 4.372415 4.352550 4.897559 5.866377 6.020500 4.209344 5.069467 6.449533 7.335727 4.704239 5.038148 5.806415 6.742142 5.768854 4.567867 5.088661 3.847344 3.909448 4.562339 3.369016 4.501085 4.170136 3.803925 2.777969 3.148832 3.355226 6.371351 6.162783 5.699564 2.813666 3.474064 3.400373 2.735907 3.044855 1.760675 0.000000 5.227573 6.161873 4.456830 3.737424 4.212465 6.136234 6.139952 3.782723 5.357356 6.296797 7.147456 4.930429 5.383329 6.295715 7.253505 6.184970 4.494800 5.125537 3.916931 4.704774 5.254946 4.165271 3.752534 3.590772 2.959225 1.814626 2.310674 2.413791 6.018541 5.673466 5.427489 3.383354 4.022597 3.815286 3.081040 3.615884 2.157536 0.979314 0.000000 6.306538 6.465177 3.744748 5.068564 5.491281 5.758931 5.915946 4.903722 5.066696 6.371021 7.213866 3.938033 4.332618 5.285635 6.205620 5.387646 5.106558 5.677654 4.296277 3.517453 4.088659 2.799195 4.513740 4.086663 3.941202 3.295414 3.803097 3.901780 6.687090 6.495756 6.086535 1.873620 2.525907 2.496775 2.884048 2.985311 2.053353 0.976875 1.576609 0.000000 4.144493 3.071617 1.786300 4.629804 4.400276 3.519142 3.064478 4.297270 3.275530 2.776767 3.490094 2.757634 3.065930 3.983098 4.846420 3.633196 4.052559 4.920715 3.493477 4.450523 4.219546 4.244427 2.758296 1.775379 3.116874 4.141826 4.191090 5.069832 3.948577 3.844154 3.808820 3.964202 4.791901 3.371652 2.787518 3.243035 3.093139 4.075706 3.897617 3.824413 0.000000 4.357083 3.253626 2.141814 4.242771 4.207090 3.124950 2.897842 3.776799 2.650157 3.084473 3.945026 2.978208 3.115025 3.743559 4.665376 3.343062 3.356329 4.166513 2.660210 3.733548 3.639230 3.611438 3.231305 2.319189 3.327189 3.907830 3.869238 4.867900 3.899296 3.906958 3.519884 3.617681 4.534629 3.203029 1.804442 2.325742 2.192187 3.428254 3.394083 3.286780 0.984003 0.000000 0.989585 3.737260 5.145617 3.038615 2.206413 6.101607 5.425871 3.385493 5.710840 4.259013 4.692818 6.101143 6.566646 7.417905 8.258040 6.889458 4.386927 5.300535 4.551808 7.476846 7.484331 7.244815 1.743262 2.165244 2.133018 3.410542 3.092444 3.969988 3.278216 2.376514 3.521187 6.668334 7.426334 6.362257 4.960974 5.850859 4.931808 5.415046 4.659716 5.662267 3.522469 3.849842 0.000000 4.041874 2.208192 2.340145 4.865474 4.523454 3.054166 2.386758 4.451270 3.001265 1.807093 2.516771 3.269808 3.385300 3.981952 4.747305 3.456417 3.980615 4.821906 3.559852 4.896719 4.539045 4.853901 3.215958 2.290276 3.729234 4.850887 4.750398 5.780046 3.371010 3.407261 3.383906 4.818335 5.652759 4.170868 3.210172 3.654240 3.727090 4.921409 4.748527 4.732760 0.979748 1.558053 3.576647 0.000000 0.964591 4.341551 6.629920 3.505988 2.537402 7.104739 6.372436 3.961408 6.752679 5.047381 5.318624 7.598596 8.015617 8.733525 9.531750 8.113769 5.058004 5.853907 5.483191 8.866326 8.869491 8.705942 3.227281 3.715795 3.550269 4.554534 4.066058 4.919362 3.470778 2.504784 3.922924 8.215041 8.982918 7.919835 6.234506 7.160171 6.256446 6.776343 5.993941 7.124815 4.960506 5.258941 1.568886 4.831725 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:-3.9344,.4125,1.0122;-1.313,2.9205,.5813;1.8436,.0031,1.9267;-3.3337,-1.0301,-1.3295;-3.6766,-.5207,-.5683;1.523,2.7648,-.8658;.859,2.9453,-.1664;-2.6952,-.4223,-1.7553;1.1653,1.9987,-1.3345;-.4504,3.0384,1.0552;-.5796,3.7325,1.7124;2.7902,-.2151,2.0763;3.2572,.4293,1.5092;3.7925,1.6437,.1978;4.5089,2.2876,.252;3.0046,2.1297,-.1435;-1.4879,.8493,-2.3252;-1.4283,1.077,-3.2609;-.6076,.4878,-2.0702;3.5245,-.5698,-1.4823;3.7682,.19,-.9161;3.4298,-1.3169,-.8606;-1.9951,-1.0567,2.2295;-1.2044,-.5487,1.9388;-2.0247,-1.8147,1.6114;-2.0308,-2.9338,.1469;-2.5074,-2.3089,-.4532;-2.5596,-3.741,.1656;-2.665,2.473,-.3758;-3.1587,1.8066,.1448;-2.2556,1.9602,-1.1029;2.8534,-2.4823,.5336;3.4559,-3.1367,.9077;2.85,-1.7236,1.1672;.7403,-.314,-1.3253;1.7094,-.2616,-1.4763;.5697,-1.2848,-1.2715;.5212,-3.0148,-.9476;-.3264,-3.072,-.4604;1.2362,-2.9575,-.2844;.1977,.352,1.3265;.3681,.1421,.3804;-3.2881,-.0968,1.5619;-.0072,1.31,1.341;-4.7584,.4484,1.5124; 0.3508185 0.2398710 0.1945899 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= 4.65D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24063468428 -1147.26825848310 -0.027623798821 -1147.26836652271 -0.000108039608 -1147.26838527445 -0.000018751736 -1147.26839534099 -0.000010066540 -1147.26839542288 -0.000000081895 -1147.26839545079 -0.000000027908 -1147.26839545118 -0.000000000390 -1147.26839545 8 1.143212492721e+03 -5.629952073614e+03 1.880414737010e+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. PT3700.300S Thu Jul 18 18:29:50 2024 -19.12906 -19.12794 -19.12790 -19.12776 -19.12687 -19.12558 -19.12382 -19.11978 -19.11885 -19.11506 -19.11442 -19.11410 -19.11377 -19.11241 -19.11137 -1.02903 -1.02320 -1.02071 -1.01880 -1.01606 -1.01475 -1.01110 -1.00804 -1.00485 -0.99976 -0.99847 -0.99502 -0.99199 -0.98875 -0.98794 -0.54368 -0.54343 -0.54079 -0.53989 -0.53709 -0.53429 -0.53209 -0.52986 -0.52814 -0.52611 -0.51980 -0.51964 -0.51907 -0.51818 -0.51534 -0.44868 -0.44058 -0.43595 -0.42827 -0.41573 -0.41098 -0.40512 -0.39968 -0.39316 -0.39102 -0.38878 -0.38334 -0.37800 -0.37464 -0.36238 -0.33125 -0.33100 -0.32816 -0.32786 -0.32731 -0.32584 -0.32458 -0.32173 -0.31941 -0.31913 -0.31702 -0.31667 -0.31503 -0.31448 -0.31242 -0.00248 0.02445 0.03045 0.04170 0.05478 0.05699 0.07206 0.07508 0.08403 0.09366 0.09570 0.10337 0.10759 0.11285 0.11693 0.11876 0.12059 0.13036 0.13484 0.13569 0.14767 0.14824 0.15266 0.15741 0.16073 0.16419 0.17069 0.17406 0.17822 0.17832 0.18597 0.19181 0.19304 0.19970 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0.88810 0.89012 0.89078 0.89708 0.90126 0.90938 0.90977 0.91951 0.92226 0.92605 0.93080 0.93910 0.94284 0.94547 0.95173 0.95854 0.96194 0.96526 0.97598 0.97758 0.98046 0.98657 0.99007 0.99267 0.99839 1.00566 1.00980 1.01537 1.01891 1.02500 1.02571 1.02898 1.03313 1.03788 1.04323 1.04532 1.05029 1.05494 1.06247 1.06576 1.06603 1.07298 1.07506 1.08196 1.08970 1.09058 1.09463 1.09810 1.10111 1.11063 1.11579 1.11987 1.12287 1.12837 1.14229 1.14679 1.15621 1.16344 1.16441 1.17010 1.17848 1.17939 1.18076 1.18541 1.18978 1.19898 1.20182 1.20615 1.21584 1.21996 1.23323 1.23904 1.24131 1.24303 1.25198 1.25561 1.26503 1.27029 1.27376 1.27644 1.28223 1.28882 1.29505 1.30802 1.31390 1.32560 1.32934 1.34026 1.34625 1.35465 1.36518 1.36907 1.37446 1.38317 1.38998 1.39559 1.40086 1.40897 1.41621 1.42679 1.43071 1.43407 1.44646 1.44729 1.45089 1.46071 1.46758 1.47476 1.48203 1.49201 1.49650 1.50469 1.50842 1.51209 1.52398 1.53335 1.53851 1.55062 1.55857 1.56604 1.57039 1.57755 1.57893 1.58644 1.59259 1.60561 1.60839 1.61499 1.62031 1.62461 1.63393 1.65347 1.66986 1.67669 1.68279 1.69191 1.71203 1.72177 1.72737 1.75005 1.76397 1.77436 1.78230 1.80708 1.82161 1.82904 1.84742 1.85595 1.86681 1.88610 1.88926 1.90158 1.92185 1.94417 1.95282 1.97919 1.99604 2.03122 2.04343 2.07217 2.07978 2.08655 2.10489 2.11455 2.12818 2.13364 2.15212 2.17150 2.19139 2.20951 2.21838 2.22487 2.23590 2.24520 2.25766 2.26680 2.27876 2.29926 2.31242 2.33137 2.34418 2.34553 2.36908 2.38165 2.41161 2.45004 2.70924 2.72628 2.73021 2.73972 2.74193 2.75218 2.75791 2.75962 2.77229 2.78712 2.78945 2.79870 2.80477 2.82764 2.83441 2.85508 2.86373 2.88007 2.88460 2.90210 2.92295 2.93256 2.95465 2.96729 3.00389 3.01924 3.03209 3.04959 3.07692 3.11457 3.13102 3.14079 3.14431 3.16532 3.17496 3.17981 3.18376 3.19736 3.20604 3.22112 3.22191 3.23033 3.25016 3.25771 3.26573 3.27785 3.28606 3.29072 3.29610 3.30654 3.31958 3.32065 3.33641 3.34432 3.34892 3.35342 3.35462 3.36122 3.37166 3.38258 3.39494 3.39609 3.40108 3.41247 3.41661 3.42038 3.42337 3.42632 3.43469 3.44095 3.44360 3.44908 3.45523 3.46516 3.47123 3.47718 3.48092 3.48655 3.49207 3.49836 3.50099 3.50447 3.50938 3.51740 3.52574 3.52706 3.53538 3.54282 3.54535 3.54731 3.55239 3.56526 3.57273 3.58381 3.59304 3.60466 3.61168 3.61825 3.62175 3.63149 3.63880 3.65121 3.66811 3.68766 3.73200 3.81355 3.82074 3.83418 3.83867 3.84548 3.85325 3.87293 3.91425 3.92363 3.94423 3.96991 3.97419 4.00535 4.01737 4.02600 4.03289 4.03622 4.04013 4.05322 4.06966 4.07483 4.11855 4.12290 4.12936 4.13941 4.14279 4.15065 4.16187 4.17044 4.17244 4.18550 4.19435 4.20056 4.21014 4.21972 4.22605 4.23106 4.23234 4.25908 4.28034 4.28773 4.30027 4.30264 4.30944 4.32981 4.34090 4.34706 4.35235 4.35830 4.37747 4.38166 4.39413 4.39978 4.40703 4.41064 4.42197 4.43539 4.44818 4.45948 4.48288 4.64219 4.64402 4.65081 4.65310 4.65400 4.66908 4.69518 4.70555 4.71578 4.72940 4.74503 4.77804 4.79540 4.80351 4.81463 4.82733 4.84519 4.85418 4.87031 4.87817 4.88446 4.89689 4.90199 4.90982 4.91986 4.92233 4.92608 4.93798 4.94546 4.97753 5.04007 5.04548 5.05045 5.05372 5.05868 5.06279 5.07304 5.14747 5.15446 5.15961 5.16525 5.17267 5.17963 5.18571 5.19736 5.19835 5.20472 5.21022 5.22579 5.23724 5.23972 5.24783 5.25873 5.26610 5.27416 5.27920 5.27989 5.28692 5.29465 5.30029 5.30340 5.31037 5.31231 5.32056 5.32575 5.33350 5.34090 5.34705 5.35224 5.36004 5.37093 5.37362 5.37920 5.38218 5.38691 5.38959 5.39221 5.39381 5.39968 5.40557 5.41341 5.42399 5.42694 5.42845 5.43579 5.44316 5.44539 5.45534 5.45976 5.46169 5.46532 5.47090 5.47357 5.48313 5.49465 5.50698 5.51797 5.52822 5.54067 5.54310 5.54588 5.54962 5.56135 5.56977 5.57387 5.57779 5.57979 5.58318 5.58679 5.59384 5.59690 5.59853 5.60222 5.60775 5.61464 5.61875 5.62880 5.62883 5.63233 5.64525 5.65320 5.66673 5.67362 5.68693 5.69058 5.71288 5.72749 5.73027 5.73395 5.74439 5.74733 5.76822 5.77490 5.79123 5.79750 5.80687 5.83009 5.83554 5.85394 5.86548 5.88975 5.91041 5.91422 5.92498 5.93630 5.94040 5.94682 5.97658 5.99319 6.03617 6.94488 6.95150 6.95771 6.96253 6.97232 6.98076 6.98698 6.99821 7.00646 7.01038 7.01375 7.01747 7.02043 7.02364 7.02818 7.03203 7.04230 7.05602 7.05930 7.06542 7.07870 7.09607 7.10556 7.11417 7.12690 7.13229 7.13894 7.15487 7.16520 7.19978 14.36168 14.37038 14.37465 14.37636 14.38193 14.38347 14.38625 14.38798 14.39237 14.39445 14.39897 14.39996 14.40105 14.40342 14.40466 14.40908 14.41034 14.41157 14.41657 14.41871 14.42282 14.43047 14.43857 14.44264 14.44917 14.45126 14.45924 14.46133 14.46174 14.46691 14.46852 14.47244 14.47834 14.48178 14.48971 14.49249 14.49881 14.50348 14.51409 14.51644 14.52272 14.53598 14.54866 14.55206 14.57599 14.66949 14.67247 14.67417 14.67916 14.68184 14.68416 14.69056 14.69225 14.69338 14.69989 14.70653 14.71336 14.72342 14.74122 14.75135 15.05483 15.05997 15.06117 15.06292 15.06903 15.07010 15.07304 15.07426 15.08074 15.08447 15.08691 15.08940 15.09044 15.09387 15.13541 50.02001 50.02738 50.03043 50.03319 50.04060 50.04947 50.05517 50.06007 50.06475 50.07176 50.09185 50.09813 50.10516 50.11850 50.16991 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 -0.757456 0.475443 0.455324 -0.836478 0.405978 -0.737190 0.424165 0.420420 0.327051 -0.802695 0.308951 -0.851536 0.380454 -0.752593 0.319709 0.448426 -0.754976 0.309143 0.450039 -0.805922 0.396416 0.393592 -0.894022 0.480755 0.406934 -0.780300 0.482226 0.302916 -0.842918 0.414200 0.419270 -0.755776 0.304374 0.462249 -0.855667 0.408825 0.472813 -0.917008 0.466688 0.422669 -0.928123 0.504829 0.452257 0.442488 0.314056 -0.00000 -1.2475 2.4414 1.4189 3.0870 -92.8059 -93.7336 -113.6854 8.5042 -0.5567 -0.3700 7.2691 6.3414 -13.6105 8.5042 -0.5567 -0.3700 0.0844 -29.0911 -61.2415 20.8146 -4.8747 84.4897 -42.9928 51.4571 74.9933 -17.1452 -3225.2878 -2060.6221 -1187.1464 175.2209 -148.9634 137.2482 63.5584 40.5988 -11.1120 -778.7387 -972.4653 -567.1009 -39.1655 39.1752 -63.0407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2683955 RMSD=7.022e-09 Dipole=0.4193114,1.0723992,-0.3862916 Quadrupole=4.2551897,3.584717,-7.8399067,-5.199726,-4.513342,4.8497468 PG=C01 [X(H30O15)] 0 3.696935131 0.6705676486 -1.5917397347 0 1.2989810948 2.9751958526 -0.0796664087 0 -2.162752658 0.4631964871 -1.4908957946 0 3.4736254336 -1.3130088598 0.3933937926 0 3.6929588934 -0.6280398978 -0.2693839465 0 -1.231663678 2.4456868935 1.7848786782 0 -0.6988231098 2.7987794565 1.0405918014 0 2.9476643568 -0.8345180781 1.0662399474 0 -0.8257349168 1.589407027 1.9764016473 0 0.3701468114 3.2015374455 -0.3416917431 0 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