Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF30 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2555,-1.1924,-1.1636;1.6932,-1.8651,1.3696;2.1157,-1.1773,-1.7295;-2.4123,-1.8521,-1.3397;-2.7711,-2.6193,-1.797;.8964,.8088,2.6504;.9895,.7947,3.6081;-2.3967,-2.0877,-.375;1.7978,1.0129,2.2921;.7414,-1.6989,1.5048;.7183,-.8261,1.9488;3.0553,-.9331,-1.709;3.0267,.0348,-1.5871;3.3232,1.1739,1.5788;3.5252,.2311,1.4407;3.1242,1.498,.6791;-3.6402,.5866,-1.5583;-3.241,-.3084,-1.512;-3.4223,.9818,-.7076;3.4732,-1.5834,.8948;3.3933,-1.4095,-.0726;4.201,-2.2047,.9931;-3.1185,.1217,2.0394;-3.8793,.2469,1.4641;-2.453,.7806,1.7233;-1.8781,2.008,-3.0897;-2.5648,1.5016,-2.5998;-1.628,1.4327,-3.8191;-1.25,1.917,1.3108;-.5072,1.617,1.8696;-.9135,1.7843,.4005;-2.1995,-2.3064,1.2773;-1.239,-2.2704,1.3884;-2.52,-1.4322,1.6019;2.6541,1.7808,-1.0613;2.9774,2.5226,-1.5821;1.673,1.7948,-1.1447;-.036,1.494,-1.1376;.0258,.5091,-1.1648;-.6402,-1.5264,-1.369;-.6231,1.7363,-1.8887;.3836,-1.3748,-.2065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520713/Gau-1612002.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520713/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/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 14H2O CONF30 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 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 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 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 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 (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 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.9445 1.7169 0.9778 0.9827 0.9756 1.8636 0.971 0.9625 0.9931 1.7606 1.802 0.9624 0.9913 1.788 1.798 1.6784 1.6916 0.9796 1.7781 0.976 1.7375 1.8611 0.974 0.9768 1.8955 1.8248 0.981 0.9629 1.7546 0.9861 0.962 0.962 0.9885 1.7217 1.7055 0.9839 0.9621 1.7582 0.9768 0.9795 1.7944 0.9676 0.986 0.9623 0.9847 1.7354 0.9872 0.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 14 18 18 19 2 2 2 15 15 21 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 15 16 16 20 19 27 27 15 21 22 21 22 22 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 96.8954 144.8779 99.2166 102.4646 101.6562 105.1053 160.2844 157.1471 106.1604 118.487 120.1913 108.0892 92.4758 107.6236 105.94 112.7562 120.9493 97.8774 117.4127 99.3746 103.7369 95.3959 105.6088 102.9273 98.0043 99.2084 98.8965 103.6664 103.4602 164.0933 103.9231 104.733 99.8838 95.5947 101.4967 126.7945 96.6553 124.6159 105.9871 104.7425 103.9099 106.6372 104.5469 94.5046 103.8834 101.15 112.1372 103.2225 102.9949 99.8086 104.5903 94.1567 120.202 100.8875 123.3057 109.8528 106.1341 117.1967 102.4558 108.83 96.3795 122.8185 105.2003 163.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 6 6 12 14 4 12 23 17 6 29 23 35 1 26 1 4 6 6 12 14 4 12 23 17 6 29 23 35 1 26 1 8 9 11 13 16 18 21 25 27 30 31 34 37 39 41 42 8 9 11 13 16 18 21 25 27 30 31 34 37 39 41 42 32 14 10 35 35 17 20 29 26 29 38 32 38 38 38 10 32 14 10 35 35 17 20 29 26 29 38 32 38 38 38 10 1 1 13 1 8 6 4 1 1 1 2 6 2 6 4 8 1 1 13 1 8 6 4 1 1 1 2 6 2 6 4 8 -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 -2 172.7431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8982 173.0125 168.2376 171.504 174.9744 174.2423 181.8765 174.5251 168.6198 173.0923 181.6966 168.2301 177.4902 171.7376 183.9931 175.4124 183.9218 176.0819 172.7063 186.7774 179.1648 187.1541 184.6817 184.9248 178.937 186.5194 184.4312 181.947 176.3779 185.0837 178.9817 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 8 8 40 40 5 5 18 18 40 40 5 8 18 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 3 3 13 13 13 3 3 3 21 21 21 9 16 9 9 9 15 15 15 14 14 14 18 18 19 19 24 24 34 34 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 17 17 17 17 17 17 32 32 32 32 32 32 40 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 20 20 20 20 20 20 35 35 35 35 35 35 15 15 35 35 35 35 35 35 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 19 27 19 27 19 27 33 34 33 34 33 34 1 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 2 15 22 2 15 22 16 36 37 16 36 37 20 20 13 36 37 13 36 37 2 21 22 28 41 28 41 30 31 30 31 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 53.3001 176.6548 -49.7495 -8.47 97.0001 -106.9676 -1.4974 145.6929 -108.837 -135.6774 -16.6769 109.5322 73.6347 -167.3648 -41.1558 -35.1366 83.8639 -149.9271 -176.5985 -54.7296 51.1719 -47.7743 59.7622 37.0714 -60.9046 178.8897 -46.032 55.3925 150.0077 -106.8037 28.7778 131.9664 -69.0905 34.0981 114.9916 -138.325 -114.6667 -7.9832 -6.8206 99.8628 -161.0502 -50.7179 59.1485 -88.5538 173.4865 21.3684 -76.5913 140.501 42.5413 94.3597 -160.1328 -20.9155 84.592 -123.4014 -17.8939 -70.3299 175.6654 154.0441 40.0394 52.2624 -61.7423 -9.5997 -105.6497 125.1282 94.3021 -1.7478 -130.97 103.1997 -123.0289 -7.1378 4.6433 138.4147 -105.6942 58.0969 -48.3643 -102.2248 127.9967 -0.4113 -1.5271 -131.3056 100.2864 -48.2558 54.0456 168.7209 42.8978 -61.5319 149.3784 44.9487 -172.8892 -63.7704 -61.8142 47.3045 41.5928 147.2316 -68.0513 37.5875 -44.5621 170.5876 61.9395 -149.8959 65.2537 -43.3944 -140.5176 -37.9146 74.0464 -34.6204 67.9826 179.9435 120.3849 15.1352 -95.7744 24.5904 -80.6593 168.4312 -113.3539 141.3964 30.4869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1292.3653375729 42 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= 476 RedAO= T EigKep= 1.28D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00212 0.00292 0.00350 0.00374 0.00400 0.00417 0.00484 0.00504 0.00538 0.00562 0.00629 0.00778 0.00803 0.01007 0.01223 0.01285 0.01350 0.01503 0.01554 0.01738 0.01930 0.02112 0.02306 0.02539 0.02648 0.02771 0.02969 0.03032 0.03188 0.03523 0.03624 0.03695 0.03760 0.03867 0.03975 0.04120 0.04242 0.04501 0.04508 0.04598 0.04695 0.04898 0.04926 0.04938 0.05142 0.05195 0.05265 0.05355 0.05461 0.05639 0.05739 0.05802 0.05808 0.05899 0.06007 0.06060 0.06146 0.06284 0.06346 0.06376 0.06424 0.06544 0.06641 0.06705 0.06778 0.06851 0.06935 0.07009 0.07048 0.07253 0.07316 0.07669 0.07722 0.07846 0.08074 0.08172 0.08358 0.08576 0.08848 0.09033 0.09556 0.09718 0.09963 0.10999 0.11311 0.12352 0.12512 0.13222 0.14232 0.15603 0.19072 0.37905 0.39724 0.40055 0.43974 0.46466 0.46865 0.47383 0.48019 0.48336 0.48516 0.48711 0.49123 0.49609 0.49820 0.50297 0.50828 0.51231 0.51557 0.52026 0.53009 0.54587 0.54965 0.54977 0.55035 0.55047 0.55151 0.55491 0.61967 -2.40929661e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 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1.85903 1.83858 1.90883 1.82921 1.83677 1.61046 1.91362 1.78826 2.02934 1.81198 1.82599 1.72308 1.82365 1.56004 2.17314 1.70712 2.17533 1.92930 1.85969 2.03190 1.72061 1.89456 1.73101 2.16845 1.83420 2.84637 2.96708 2.98706 2.98275 2.91878 3.03296 3.07208 3.00958 3.16293 3.06888 3.01585 3.03453 3.12804 2.88485 3.07362 2.97601 3.23532 3.01349 3.21020 3.09815 3.05176 3.21372 3.12532 3.32990 3.26143 3.28925 3.12359 3.22463 3.21170 3.18554 3.11069 3.24453 3.10807 1.20226 -3.01830 -0.60463 -0.22983 1.61595 -1.83715 0.00863 2.48167 -1.95574 -2.38341 -0.32344 1.94015 1.32946 -2.89375 -0.63015 -0.59610 1.46387 -2.55572 3.06035 -1.24457 0.65815 -0.96443 0.96218 0.72793 -0.94127 -3.14053 -1.01143 0.79493 2.64271 -1.76852 0.49576 2.36771 -1.15461 0.71735 2.13307 -2.29513 -1.81730 0.03768 -0.10334 1.75164 -2.65266 -0.68878 1.18975 -1.59197 3.01299 0.34977 -1.32846 2.38286 0.70464 1.79368 -2.62311 -0.33193 1.53446 -1.97530 -0.10890 -1.30239 2.89116 2.62652 0.53688 0.92962 -1.16002 -0.18287 -1.78270 2.26837 1.63938 0.03955 -2.19257 1.71934 -2.22150 -0.20800 0.01639 2.35873 -1.91095 1.15333 -0.77124 -1.83401 2.13992 -0.13642 -0.02712 -2.33637 1.67047 -0.95526 0.87360 2.86090 0.76259 -1.15443 2.65801 0.74099 -3.10345 -1.15337 -1.06408 0.88601 0.68843 2.55346 -1.26323 0.60180 -0.78579 2.96579 0.99054 -2.63041 1.12118 -0.85408 -2.49981 -0.68919 1.22349 -0.59140 1.21923 3.13190 2.04863 0.27500 -1.70038 0.48587 -1.28776 3.02004 -1.97393 2.53563 0.56025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001740 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172374e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8454 1.7557 0.9784 0.9827 0.9789 1.8437 0.9773 0.9649 0.9903 1.793 1.828 0.9649 0.9899 1.8195 1.8071 1.7379 1.735 0.9805 1.8123 0.9779 1.7726 1.8714 0.9779 0.9796 1.864 1.8224 0.9823 0.9661 1.7817 0.9872 0.9648 0.9652 0.9876 1.785 1.7542 0.9848 0.9651 1.8114 0.9794 0.9819 1.8089 0.9749 0.9838 0.9648 0.986 1.7576 0.9862 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 14 18 18 19 2 2 2 15 15 21 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 15 16 16 20 19 27 27 15 21 22 21 22 22 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 90.0272 143.5948 102.2271 106.2633 103.2064 105.2164 162.9114 163.0257 106.6771 121.3434 126.0408 107.0427 92.192 98.8539 106.4452 119.5429 122.0993 95.91 116.1274 93.7996 104.4401 93.2328 108.8327 103.6059 96.6193 101.4135 100.1371 106.7252 104.1246 167.3153 104.3754 108.2444 102.3089 91.7269 104.5523 128.9566 95.0098 124.2132 106.5079 105.3431 109.4146 104.8331 105.2398 92.2627 109.6648 102.4715 116.2641 103.8188 104.6449 98.7383 104.4877 89.375 124.474 97.7952 124.6724 110.5536 106.5557 116.4124 98.5859 108.5612 99.1765 124.24 105.0925 163.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 4 6 6 12 14 4 12 23 17 6 29 23 35 1 26 1 4 6 6 12 14 4 12 23 17 6 29 23 35 1 26 8 9 11 13 16 18 21 25 27 30 31 34 37 39 41 42 8 9 11 13 16 18 21 25 27 30 31 34 37 39 41 32 14 10 35 35 17 20 29 26 29 38 32 38 38 38 10 32 14 10 35 35 17 20 29 26 29 38 32 38 38 38 1 1 13 1 8 6 4 1 1 1 2 6 2 6 4 8 1 1 13 1 8 6 4 1 1 1 2 6 2 6 4 -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 -2 169.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1373 170.8911 167.2479 173.7667 176.0344 172.4537 181.1781 175.839 172.7997 173.8783 179.2188 165.2935 176.1066 170.5369 185.3685 172.6671 183.94 177.4943 174.8686 184.1259 179.061 190.7753 186.8541 188.4551 178.9506 184.7827 184.0422 182.5197 178.2473 185.9245 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 8 8 40 40 5 5 18 18 40 40 5 8 18 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 3 3 13 13 13 3 3 3 21 21 21 9 16 9 9 9 15 15 15 14 14 14 18 18 19 19 24 24 34 34 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 17 17 17 17 17 17 32 32 32 32 32 32 40 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 20 20 20 20 20 20 35 35 35 35 35 35 15 15 35 35 35 35 35 35 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 19 27 19 27 19 27 33 34 33 34 33 34 1 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 2 15 22 2 15 22 16 36 37 16 36 37 20 20 13 36 37 13 36 37 2 21 22 28 41 28 41 30 31 30 31 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 68.85 -172.9522 -34.6747 -13.1578 92.5907 -105.2385 0.51 142.1933 -112.0582 -136.5563 -18.5355 111.1578 76.1746 -165.8045 -36.1113 -34.1562 83.8646 -146.4421 175.4337 -71.2102 37.8147 -55.2824 55.1079 41.734 -53.895 -179.8681 -57.9055 45.5715 151.3879 -101.339 28.3776 135.6506 -66.1895 41.0835 122.2193 -131.4901 -104.1197 2.1709 -5.8974 100.3932 -152.084 -39.5632 68.0625 -91.2293 172.6296 20.0359 -76.1052 136.509 40.3679 102.7735 -150.2916 -19.0179 87.917 -113.1691 -6.2342 -74.5978 165.6806 150.513 30.7915 53.2767 -66.4449 -10.4934 -102.1603 129.9202 93.9183 2.2513 -125.6682 98.519 -127.259 -11.9226 0.9557 135.1777 -109.4859 66.0495 -44.2209 -105.0799 122.6482 -7.8342 -1.5543 -133.8262 95.6914 -54.6995 50.0732 163.9349 43.758 -66.1013 152.3701 42.5108 -177.8664 -66.1365 -60.9662 50.7638 39.4546 146.337 -72.3947 34.4876 -45.0293 169.9477 56.7556 -150.7182 64.2587 -48.9334 -143.2441 -39.5045 70.0924 -33.8844 69.8552 179.4521 117.3703 15.7487 -97.429 27.8437 -73.7779 173.0444 -113.1604 145.218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0454589318 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2555,-1.1924,-1.1636;1.6932,-1.8651,1.3696;2.1157,-1.1773,-1.7295;-2.4123,-1.8522,-1.3397;-2.7711,-2.6194,-1.797;.8964,.8088,2.6504;.9895,.7947,3.6081;-2.3967,-2.0877,-.375;1.7978,1.0129,2.2922;.7414,-1.699,1.5048;.7183,-.8261,1.9488;3.0553,-.9331,-1.709;3.0267,.0348,-1.5871;3.3232,1.1739,1.5788;3.5251,.2311,1.4407;3.1242,1.498,.6791;-3.6402,.5866,-1.5583;-3.241,-.3084,-1.512;-3.4223,.9818,-.7076;3.4732,-1.5834,.8948;3.3933,-1.4095,-.0726;4.201,-2.2047,.9931;-3.1185,.1217,2.0394;-3.8793,.2469,1.4641;-2.453,.7806,1.7233;-1.8781,2.008,-3.0897;-2.5649,1.5016,-2.5998;-1.628,1.4327,-3.8191;-1.25,1.917,1.3108;-.5072,1.617,1.8696;-.9135,1.7843,.4005;-2.1995,-2.3064,1.2773;-1.239,-2.2704,1.3885;-2.52,-1.4322,1.6019;2.6541,1.7808,-1.0613;2.9774,2.5226,-1.5821;1.673,1.7948,-1.1447;-.036,1.494,-1.1376;.0258,.5091,-1.1648;-.6402,-1.5264,-1.369;-.6231,1.7363,-1.8887;.3836,-1.3748,-.2065; 0.000000 2.989454 0.000000 1.944500 3.202541 0.000000 2.753817 4.918961 4.594663 0.000000 3.405511 5.525108 5.095606 0.962535 0.000000 4.354516 3.069973 4.961326 5.826536 6.706838 0.000000 5.220826 3.546930 5.800681 6.561973 7.417143 0.962394 0.000000 2.908185 4.452091 4.798517 0.993102 1.563595 5.327970 5.970001 0.000000 4.379996 3.024018 4.590408 6.254922 7.126677 0.991257 1.559736 5.858489 0.000000 2.759140 0.975648 3.552694 4.249731 4.907789 2.761367 3.271735 3.678645 3.014996 0.000000 3.167846 1.537952 3.950442 4.654849 5.424267 1.787965 2.335425 4.085975 2.159911 0.979551 0.000000 2.864210 3.493065 0.970995 5.556632 6.066140 5.167097 5.960241 5.730359 4.623536 4.033466 4.341890 0.000000 3.060275 3.759008 1.522957 5.762406 6.379919 4.805589 5.631907 5.948787 4.185158 4.217650 4.309585 0.975987 0.000000 4.746692 3.454811 4.234497 7.111328 7.932554 2.677903 3.115787 6.868276 1.691640 3.863225 3.304899 3.914140 3.377630 0.000000 4.415794 2.784740 3.744328 6.879236 7.632184 2.950870 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0.3832378 0.2592158 0.2288068 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.46D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 -8.35334337e-01 6.07373348e-01 1.58063659e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 0.002686805 -0.000291698 -0.001729100 0.002289559 0.000127972 -0.000184939 -0.004150201 -0.000917362 0.000096538 0.000407910 0.000892976 -0.001111334 -0.001120786 -0.001963409 -0.001560614 -0.001867665 0.000162564 -0.000706967 -0.000093998 0.000221824 0.002832963 -0.000393023 -0.000506124 0.000323231 0.000576093 0.000341282 0.000241075 -0.003411010 -0.002550101 -0.000639611 -0.000294069 0.001661159 0.001352302 0.001779804 -0.001132585 -0.001023876 0.000359158 0.003316995 0.000461987 0.001031682 0.001573676 0.001610452 0.000521883 -0.003496719 -0.000266411 -0.000372237 0.001090625 -0.003052829 -0.001499809 0.001445990 -0.001670080 0.000977585 -0.002663452 0.000061526 -0.000067037 0.001787291 0.003208403 -0.001457708 0.001209110 0.002257124 0.000420137 -0.000106838 -0.001660251 0.002136484 -0.001811003 0.000697649 -0.000070182 -0.001048534 0.001900363 -0.003419856 0.000365241 -0.001506572 0.001199143 0.001427531 -0.000153170 0.000204490 0.002810306 0.000039464 -0.001494903 -0.001068648 0.000793737 0.000907977 -0.001279700 -0.003296007 -0.002461031 0.001772160 0.000960905 0.002412784 -0.000994356 0.001319538 0.001331786 -0.000092164 -0.002921484 -0.001100752 -0.002293367 0.000273903 0.004527981 0.000277408 0.000555091 -0.000430452 0.001226379 0.000753645 0.002163698 -0.001619690 0.001437180 0.001159769 0.002083542 -0.001303787 -0.002454036 0.000352066 -0.000432594 0.000242798 0.001344792 0.000873523 0.000337561 -0.000765412 -0.000376185 -0.001568787 -0.000150276 -0.000318824 -0.000123418 0.000324065 0.000339494 0.000175873 -0.001063521 0.001524546 0.004527981 0.001577907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74359546304 -1070.74359732200 -0.000001858953 -1070.74359730546 0.000000016533 -1070.74359735636 -0.000000050893 -1070.74359735681 -0.000000000452 -1070.74359735687 -0.000000000059 -1070.74359736 6 1.067079298034e+03 -5.110506464991e+03 1.682581482610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT27237.300S Tue Nov 5 03:26:14 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 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 H H -0.829324 0.393346 0.345717 -0.774626 0.348710 -0.789362 0.339728 0.425490 0.425248 -0.784776 0.401038 -0.675038 0.359784 -0.716398 0.356700 0.383837 -0.658370 0.397629 0.281760 -0.777793 0.398981 0.351278 -0.745762 0.306005 0.424025 -0.757689 0.415277 0.316300 -0.777951 0.377896 0.396226 -0.765561 0.359036 0.434248 -0.760737 0.351181 0.401076 -0.941713 0.467589 0.403389 0.493956 0.399652 -0.00000 -19.12966 -19.12869 -19.12859 -19.12798 -19.12402 -19.12254 -19.12117 -19.12007 -19.11937 -19.11708 -19.11663 -19.11559 -19.11475 -19.11073 -1.02992 -1.02450 -1.02062 -1.01863 -1.01556 -1.01328 -1.01270 -1.00557 -1.00443 -1.00127 -0.99946 -0.99460 -0.99143 -0.98828 -0.54593 -0.54531 -0.54223 -0.53865 -0.53467 -0.53333 -0.53087 -0.52927 -0.52778 -0.52510 -0.52357 -0.52064 -0.51829 -0.51725 -0.44771 -0.43544 -0.43177 -0.42323 -0.41447 -0.41195 -0.40286 -0.40003 -0.39406 -0.38946 -0.38506 -0.37949 -0.37706 -0.36346 -0.33108 -0.32960 -0.32880 -0.32763 -0.32551 -0.32444 -0.32169 -0.32079 -0.31923 -0.31849 -0.31774 -0.31661 -0.31556 -0.31180 -0.00206 0.02358 0.03674 0.04262 0.05785 0.05859 0.07284 0.08210 0.08680 0.09852 0.10433 0.10629 0.11198 0.11335 0.11809 0.12822 0.13172 0.13737 0.14093 0.14657 0.14871 0.14951 0.15746 0.16147 0.16374 0.17649 0.17728 0.18067 0.18403 0.19006 0.19215 0.19666 0.19962 0.20231 0.20544 0.21297 0.21817 0.22216 0.22554 0.23199 0.23711 0.23857 0.24131 0.24518 0.25385 0.25501 0.25692 0.26213 0.26557 0.26660 0.27122 0.27257 0.27403 0.27915 0.28239 0.28353 0.28917 0.29099 0.29278 0.29597 0.29874 0.30347 0.30618 0.30800 0.31478 0.31851 0.33003 0.33784 0.34778 0.36750 0.37115 0.37900 0.41734 0.42810 0.44451 0.45613 0.45847 0.47039 0.48117 0.48814 0.49963 0.50283 0.50822 0.52676 0.53295 0.53853 0.55028 0.55616 0.55983 0.56236 0.57096 0.57206 0.58176 0.58785 0.59382 0.59797 0.60432 0.61263 0.61441 0.62944 0.63280 0.64332 0.64627 0.65712 0.66975 0.67662 0.67979 0.69817 0.69951 0.70501 0.71122 0.73783 0.94245 0.94891 0.96005 0.96265 0.96381 0.97922 0.98094 0.98570 0.99155 0.99757 1.00981 1.01250 1.02029 1.02610 1.03280 1.03728 1.04483 1.04676 1.04983 1.05869 1.05975 1.06564 1.07124 1.07625 1.08396 1.08679 1.09027 1.09694 1.10302 1.11131 1.11344 1.12212 1.12273 1.13342 1.13625 1.14372 1.14632 1.16614 1.17239 1.18398 1.19194 1.21622 1.23614 1.24785 1.26939 1.27095 1.28193 1.28963 1.30091 1.30785 1.30875 1.31318 1.31900 1.32110 1.33334 1.34014 1.34145 1.35072 1.36403 1.37231 1.37878 1.39243 1.39721 1.39956 1.41064 1.41790 1.42614 1.44280 1.44650 1.45908 1.46327 1.46807 1.47725 1.48281 1.49733 1.50508 1.51855 1.53198 1.53949 1.54679 1.56440 1.56763 1.57581 1.58513 1.59395 1.60910 1.61602 1.62305 1.63713 1.64771 1.65465 1.66650 1.67634 1.67954 1.68690 1.70566 1.71321 1.72006 1.73137 1.73279 1.76310 1.76642 1.76831 1.77863 1.79198 1.80053 1.82426 1.83268 1.83620 1.86007 1.87472 1.88912 2.02749 2.04604 2.04975 2.05284 2.05422 2.05611 2.10763 2.19078 2.21076 2.23159 2.24938 2.26892 2.27616 2.30150 2.31336 2.33588 2.34629 2.35183 2.36318 2.37144 2.39250 2.40257 2.41473 2.42124 2.44357 2.45154 2.47427 2.49944 2.53695 2.55014 2.55826 2.57585 2.59764 2.60122 2.65876 2.67465 2.68663 2.69464 2.70485 2.71841 2.72850 2.73274 2.74054 2.75445 2.76022 2.77536 2.78607 2.79389 2.80854 2.82192 2.84631 2.85434 2.86410 2.88615 2.90701 2.92845 3.07235 3.07934 3.08223 3.08732 3.09020 3.09397 3.09761 3.10324 3.10574 3.11011 3.11194 3.11740 3.12112 3.12343 3.13711 3.14365 3.14844 3.15075 3.15851 3.16375 3.16450 3.16623 3.17203 3.17538 3.18432 3.18733 3.19894 3.21495 3.30364 3.30942 3.31320 3.31455 3.32634 3.32812 3.33514 3.34524 3.35322 3.36139 3.36857 3.37032 3.37426 3.40493 3.68692 3.68991 3.69836 3.70511 3.71739 3.73099 3.73226 3.73775 3.74332 3.75098 3.75723 3.76827 3.78089 3.79011 3.89922 3.90516 3.91898 3.91983 3.92554 3.93453 3.93578 3.94344 3.94712 3.94998 3.96387 3.97805 4.00002 4.01016 5.00762 5.00880 5.02191 5.02521 5.03039 5.03094 5.03642 5.04282 5.05085 5.05432 5.05717 5.08707 5.11957 5.17034 5.37222 5.38929 5.39952 5.42601 5.43550 5.43957 5.44431 5.45659 5.46780 5.48212 5.49880 5.50548 5.53103 5.57615 5.65284 5.66288 5.66579 5.66946 5.67347 5.68169 5.68417 5.70162 5.71213 5.72376 5.75345 5.76456 5.78091 5.82006 49.88036 49.89282 49.91027 49.91677 49.92053 49.92563 49.93036 49.93160 49.93676 49.95203 49.95923 49.96839 49.97278 49.98737 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 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 H H -0.799956 0.404215 0.360072 -0.772079 0.359389 -0.777898 0.346651 0.406788 0.412108 -0.777216 0.384334 -0.706523 0.366095 -0.737721 0.367891 0.390408 -0.665149 0.402651 0.283403 -0.772559 0.391549 0.358121 -0.732091 0.307858 0.404706 -0.751909 0.408550 0.319553 -0.781998 0.387239 0.390641 -0.779650 0.379894 0.422557 -0.763144 0.360454 0.393059 -0.876299 0.430173 0.409879 0.465860 0.380093 -0.00000 -8.17190905e-01 6.48438798e-01 1.45602429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0771 1.6482 3.7008 4.5527 -95.0950 -102.9111 -99.0493 6.0961 11.7505 3.6720 3.9235 -3.8926 -0.0309 6.0961 11.7505 3.6720 -23.7615 75.3906 43.0773 -79.5492 -34.6595 66.3800 13.2182 -20.5968 -16.9221 42.7232 -3389.4318 -1941.1667 -1286.0518 -52.6962 -122.1932 53.9378 131.5625 172.8754 -17.4246 -878.1753 -665.8383 -531.3552 -58.9248 174.4060 98.8580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7435974 7.159E-9 1.722E-5 -0.3784949,-3.066029,3.4445239,4.682873,8.1915298,3.6088867 C01 [X(H28O14)] 1.0566231 -0.9229924 -1.1135139 0.000017294 0.000003782 -0.000017299 -0.000032469 -0.000001299 0.000003107 0.000020860 -0.000000197 0.000019619 -0.000001987 -0.000014363 -0.000027058 -0.000002068 -0.000007651 -0.000000472 -0.000080011 0.000013295 -0.000021481 0.000009779 -0.000001076 0.000011839 0.000011148 0.000000547 -0.000007374 0.000057040 -0.000029137 -0.000009287 0.000007827 -0.000009710 -0.000014519 0.000018784 0.000014415 0.000012686 0.000004725 -0.000020547 0.000003675 -0.000015609 0.000039549 0.000009887 -0.000010154 0.000023245 0.000012918 -0.000010576 -0.000018367 0.000014570 0.000006807 0.000005665 -0.000016224 -0.000015529 0.000002241 0.000000245 0.000011890 -0.000000886 -0.000002252 0.000003078 0.000003897 0.000010101 0.000002134 -0.000005744 -0.000004778 -0.000001114 -0.000008021 -0.000006892 0.000009335 0.000005826 0.000012926 0.000009622 -0.000007830 0.000008870 -0.000007080 -0.000004529 -0.000011844 -0.000001631 0.000011668 -0.000006810 -0.000002307 0.000011939 -0.000003212 0.000011128 -0.000001331 -0.000001950 0.000009254 -0.000003357 -0.000007779 -0.000025520 -0.000016734 -0.000018009 0.000022562 -0.000002725 0.000022491 0.000017686 0.000018999 0.000013127 -0.000010748 -0.000010674 0.000004075 0.000007852 0.000003695 -0.000008120 -0.000013717 0.000015515 0.000007710 0.000028730 -0.000053190 -0.000018559 -0.000005567 0.000028322 0.000022610 -0.000012307 0.000004444 -0.000005527 -0.000026893 0.000014964 0.000002725 0.000008294 -0.000040479 -0.000000206 -0.000022923 0.000039790 0.000014857 0.000006061 0.000000579 -0.000011533 -0.000003675 -0.000004532 0.000013145 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2211,-1.1675,-1.1417;1.6195,-1.8282,1.4044;1.9775,-1.0475,-1.695;-2.4214,-2.0034,-1.3402;-2.8171,-2.7564,-1.7957;.892,.8769,2.7516;.9765,.9832,3.7069;-2.3746,-2.2442,-.3807;1.7934,1.0292,2.3719;.6729,-1.6434,1.5719;.6718,-.7874,2.05;2.937,-.8648,-1.7269;2.9922,.1011,-1.5844;3.3162,1.0606,1.541;3.4494,.1037,1.3894;3.1423,1.4223,.6474;-3.4928,.5524,-1.4531;-3.1489,-.3675,-1.4367;-3.2119,.9286,-.6088;3.3737,-1.6809,.8565;3.3162,-1.4803,-.1084;4.0974,-2.31,.963;-3.1661,.091,2.0055;-3.9598,.2391,1.4767;-2.5034,.7421,1.6702;-1.9137,2.0527,-3.1452;-2.5295,1.4873,-2.6247;-1.732,1.5545,-3.9515;-1.2264,1.8673,1.2456;-.4909,1.5812,1.8256;-.8569,1.7834,.3397;-2.0798,-2.3624,1.3279;-1.119,-2.2265,1.4222;-2.4779,-1.5073,1.6078;2.7326,1.881,-1.0681;3.0963,2.6434,-1.5342;1.7551,1.9153,-1.1932;.0329,1.565,-1.2199;.073,.5797,-1.2298;-.6564,-1.5292,-1.3794;-.5679,1.8038,-1.9586;.3174,-1.3364,-.1784; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF30 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2211,-1.1675,-1.1417;1.6195,-1.8282,1.4044;1.9775,-1.0475,-1.695;-2.4214,-2.0034,-1.3402;-2.8171,-2.7564,-1.7957;.892,.8769,2.7516;.9765,.9832,3.7069;-2.3746,-2.2442,-.3807;1.7934,1.0292,2.3719;.6729,-1.6434,1.5719;.6718,-.7874,2.05;2.937,-.8648,-1.7269;2.9922,.1011,-1.5844;3.3162,1.0606,1.541;3.4494,.1037,1.3894;3.1423,1.4223,.6474;-3.4928,.5524,-1.4531;-3.1489,-.3675,-1.4367;-3.2119,.9286,-.6088;3.3737,-1.6809,.8565;3.3162,-1.4803,-.1084;4.0974,-2.31,.963;-3.1661,.091,2.0055;-3.9598,.2391,1.4767;-2.5034,.7421,1.6702;-1.9137,2.0527,-3.1452;-2.5295,1.4873,-2.6247;-1.732,1.5545,-3.9515;-1.2264,1.8673,1.2456;-.4909,1.5812,1.8256;-.8569,1.7834,.3397;-2.0798,-2.3624,1.3279;-1.119,-2.2265,1.4222;-2.4779,-1.5073,1.6078;2.7326,1.881,-1.0681;3.0963,2.6434,-1.5342;1.7551,1.9153,-1.1932;.0329,1.565,-1.2199;.073,.5797,-1.2298;-.6564,-1.5292,-1.3794;-.5679,1.8038,-1.9586;.3174,-1.3364,-.1784; Optimization 14H2O CONF30 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/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 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8454 1.7557 0.9784 0.9827 0.9789 1.8437 0.9773 0.9649 0.9903 1.793 1.828 0.9649 0.9899 1.8195 1.8071 1.7379 1.735 0.9805 1.8123 0.9779 1.7726 1.8714 0.9779 0.9796 1.864 1.8224 0.9823 0.9661 1.7817 0.9872 0.9648 0.9652 0.9876 1.785 1.7542 0.9848 0.9651 1.8114 0.9794 0.9819 1.8089 0.9749 0.9838 0.9648 0.986 1.7576 0.9862 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 14 18 18 19 2 2 2 15 15 21 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 15 16 16 20 19 27 27 15 21 22 21 22 22 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 90.0272 143.5948 102.2271 106.2633 103.2064 105.2164 162.9114 163.0257 106.6771 121.3434 126.0408 107.0427 92.192 98.8539 106.4452 119.5429 122.0993 95.91 116.1274 93.7996 104.4401 93.2328 108.8327 103.6059 96.6193 101.4135 100.1371 106.7252 104.1246 167.3153 104.3754 108.2444 102.3089 91.7269 104.5523 128.9566 95.0098 124.2132 106.5079 105.3431 109.4146 104.8331 105.2398 92.2627 109.6648 102.4715 116.2641 103.8188 104.6449 98.7383 104.4877 89.375 124.474 97.7952 124.6724 110.5536 106.5557 116.4124 98.5859 108.5612 99.1765 124.24 105.0925 163.0655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 6 6 12 14 4 12 23 17 6 29 23 35 1 26 1 4 6 6 12 14 4 12 23 17 6 29 23 35 1 26 1 8 9 11 13 16 18 21 25 27 30 31 34 37 39 41 42 8 9 11 13 16 18 21 25 27 30 31 34 37 39 41 42 32 14 10 35 35 17 20 29 26 29 38 32 38 38 38 10 32 14 10 35 35 17 20 29 26 29 38 32 38 38 38 10 1 1 13 1 8 6 4 1 1 1 2 6 2 6 4 8 1 1 13 1 8 6 4 1 1 1 2 6 2 6 4 8 -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 -2 169.9981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1373 170.8911 167.2479 173.7667 176.0344 172.4537 181.1781 175.839 172.7997 173.8783 179.2188 165.2935 176.1066 170.5369 185.3685 172.6671 183.94 177.4943 174.8686 184.1259 179.061 190.7753 186.8541 188.4551 178.9506 184.7827 184.0422 182.5197 178.2473 185.9245 178.0916 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 8 8 40 40 5 5 18 18 40 40 5 8 18 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 3 3 13 13 13 3 3 3 21 21 21 9 16 9 9 9 15 15 15 14 14 14 18 18 19 19 24 24 34 34 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 17 17 17 17 17 17 32 32 32 32 32 32 40 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 20 20 20 20 20 20 35 35 35 35 35 35 15 15 35 35 35 35 35 35 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 19 27 19 27 19 27 33 34 33 34 33 34 1 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 2 15 22 2 15 22 16 36 37 16 36 37 20 20 13 36 37 13 36 37 2 21 22 28 41 28 41 30 31 30 31 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 68.85 -172.9522 -34.6747 -13.1578 92.5907 -105.2385 0.51 142.1933 -112.0582 -136.5563 -18.5355 111.1578 76.1746 -165.8045 -36.1113 -34.1562 83.8646 -146.4421 175.4337 -71.2102 37.8147 -55.2824 55.1079 41.734 -53.895 -179.8681 -57.9055 45.5715 151.3879 -101.339 28.3776 135.6506 -66.1895 41.0835 122.2193 -131.4901 -104.1197 2.1709 -5.8974 100.3932 -152.084 -39.5632 68.0625 -91.2293 172.6296 20.0359 -76.1052 136.509 40.3679 102.7735 -150.2916 -19.0179 87.917 -113.1691 -6.2342 -74.5978 165.6806 150.513 30.7915 53.2767 -66.4449 -10.4934 -102.1603 129.9202 93.9183 2.2513 -125.6682 98.519 -127.259 -11.9226 0.9557 135.1777 -109.4859 66.0495 -44.2209 -105.0799 122.6482 -7.8342 -1.5543 -133.8262 95.6914 -54.6995 50.0732 163.9349 43.758 -66.1013 152.3701 42.5108 -177.8664 -66.1365 -60.9662 50.7638 39.4546 146.337 -72.3947 34.4876 -45.0293 169.9477 56.7556 -150.7182 64.2587 -48.9334 -143.2441 -39.5045 70.0924 -33.8844 69.8552 179.4521 117.3703 15.7487 -97.429 27.8437 -73.7779 173.0444 -113.1604 145.218 32.0403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00023 0.00028 0.00038 0.00048 0.00065 0.00079 0.00093 0.00116 0.00121 0.00137 0.00174 0.00186 0.00198 0.00221 0.00230 0.00248 0.00269 0.00332 0.00387 0.00410 0.00427 0.00442 0.00492 0.00511 0.00552 0.00567 0.00588 0.00617 0.00642 0.00650 0.00731 0.00747 0.00773 0.00791 0.00814 0.00828 0.00866 0.00905 0.00948 0.00962 0.00984 0.01040 0.01064 0.01078 0.01092 0.01111 0.01159 0.01177 0.01203 0.01229 0.01284 0.01310 0.01327 0.01357 0.01378 0.01419 0.01462 0.01493 0.01508 0.01515 0.01531 0.01606 0.01652 0.01700 0.01753 0.01791 0.01796 0.01848 0.01945 0.01990 0.02162 0.02205 0.02688 0.02784 0.03390 0.03509 0.03669 0.03787 0.04027 0.04211 0.04414 0.04520 0.05076 0.05287 0.05496 0.05576 0.06501 0.06579 0.06829 0.12265 0.16639 0.31829 0.33468 0.33956 0.37731 0.41159 0.41950 0.42332 0.42837 0.43440 0.43725 0.43958 0.44814 0.45016 0.45332 0.45871 0.46359 0.46599 0.46870 0.46983 0.47106 0.48053 0.52608 0.52651 0.52773 0.52776 0.52809 0.52864 0.53127 Angle between quadratic step and forces= 72.61 degrees. 1 2 3 0.00216593 0.00001451 0.00000000 0.00001853 0.00000806 0.00000806 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.48735 3.31776 1.84888 1.85702 1.84977 3.48413 1.84679 1.82343 1.87148 3.38825 3.45439 1.82344 1.87066 3.43844 3.41500 3.28413 3.27877 1.85284 3.42476 1.84794 3.34970 3.53636 1.84795 1.85112 3.52246 3.44386 1.85625 1.82558 3.36696 1.86549 1.82329 1.82400 1.86635 3.37322 3.31496 1.86107 1.82372 3.42308 1.85084 1.85556 3.41824 1.84233 1.85913 1.82312 1.86335 3.32142 1.86358 1.85505 1.57127 2.50620 1.78420 1.85464 1.80129 1.83637 2.84334 2.84534 1.86187 2.11784 2.19983 1.86825 1.60905 1.72533 1.85782 2.08642 2.13103 1.67394 2.02681 1.63711 1.82282 1.62722 1.89949 1.80826 1.68632 1.77000 1.74772 1.86271 1.81732 2.92020 1.82169 1.88922 1.78563 1.60094 1.82478 2.25072 1.65823 2.16793 1.85891 1.83858 1.90965 1.82968 1.83678 1.61029 1.91401 1.78846 2.02919 1.81198 1.82640 1.72331 1.82365 1.55989 2.17248 1.70685 2.17594 1.92952 1.85975 2.03178 1.72065 1.89475 1.73096 2.16840 1.83421 2.84603 2.96703 2.98691 2.98261 2.91903 3.03280 3.07238 3.00989 3.16216 3.06897 3.01592 3.03475 3.12796 2.88492 3.07364 2.97643 3.23529 3.01361 3.21036 3.09786 3.05203 3.21360 3.12520 3.32966 3.26122 3.28916 3.12328 3.22507 3.21214 3.18557 3.11100 3.24499 3.10829 1.20166 -3.01859 -0.60519 -0.22965 1.61601 -1.83676 0.00890 2.48174 -1.95578 -2.38336 -0.32350 1.94007 1.32950 -2.89383 -0.63026 -0.59614 1.46371 -2.55590 3.06190 -1.24285 0.65999 -0.96486 0.96181 0.72840 -0.94065 -3.13929 -1.01064 0.79537 2.64222 -1.76870 0.49528 2.36755 -1.15522 0.71704 2.13313 -2.29494 -1.81723 0.03789 -0.10293 1.75219 -2.65437 -0.69051 1.18792 -1.59225 3.01296 0.34969 -1.32829 2.38253 0.70455 1.79374 -2.62308 -0.33193 1.53444 -1.97517 -0.10881 -1.30198 2.89167 2.62695 0.53741 0.92985 -1.15968 -0.18314 -1.78303 2.26754 1.63918 0.03929 -2.19332 1.71948 -2.22109 -0.20809 0.01668 2.35930 -1.91089 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-0.00246 0.00098 0.00139 -0.00117 -0.00133 0.00134 -0.00122 -0.00138 -0.00115 0.00065 0.00298 -0.00075 0.00104 0.00337 0.01571 0.01751 0.01983 3.48790 3.31584 1.84890 1.85710 1.84958 3.48634 1.84677 1.82344 1.87145 3.38894 3.45440 1.82347 1.87096 3.43724 3.41397 3.28470 3.27659 1.85295 3.42381 1.84790 3.34997 3.53570 1.84803 1.85136 3.52217 3.44223 1.85621 1.82560 3.36789 1.86546 1.82329 1.82403 1.86638 3.37290 3.31478 1.86103 1.82374 3.42433 1.85093 1.85553 3.41848 1.84237 1.85919 1.82315 1.86335 3.32234 1.86378 1.85499 1.57396 2.50503 1.78336 1.85410 1.80276 1.83625 2.84190 2.84582 1.86189 2.11972 2.20058 1.86774 1.60920 1.72258 1.85766 2.08492 2.13143 1.67243 2.02741 1.63881 1.82295 1.62811 1.89819 1.80806 1.68594 1.77159 1.74734 1.86281 1.81735 2.92053 1.82173 1.88847 1.78581 1.60004 1.82529 2.25432 1.65755 2.16449 1.85905 1.83856 1.90806 1.83022 1.83673 1.60948 1.91279 1.78851 2.02975 1.81198 1.82582 1.72402 1.82359 1.55890 2.18500 1.70994 2.16513 1.92858 1.85971 2.03197 1.71997 1.89673 1.72911 2.16800 1.83409 2.84773 2.96689 2.98753 2.98292 2.91742 3.03497 3.07255 3.00890 3.16232 3.06930 3.01555 3.03400 3.12794 2.88434 3.07447 2.97556 3.23492 3.01336 3.20943 3.09964 3.05119 3.21282 3.12536 3.33013 3.26144 3.28902 3.12314 3.22379 3.21203 3.18617 3.11099 3.24497 3.10794 1.19525 -3.02270 -0.61366 -0.22861 1.61739 -1.83862 0.00737 2.47986 -1.95734 -2.38244 -0.32284 1.93912 1.33056 -2.89302 -0.63106 -0.59545 1.46416 -2.55707 3.05045 -1.25107 0.65315 -0.96381 0.96179 0.72606 -0.94208 3.13836 -1.00484 0.80269 2.64454 -1.76634 0.49667 2.36898 -1.15309 0.71921 2.13109 -2.29701 -1.81736 0.03772 -0.10586 1.74922 -2.64663 -0.68238 1.19531 -1.59011 3.01418 0.35053 -1.32837 2.38397 0.70507 1.79129 -2.62550 -0.33229 1.53410 -1.97707 -0.11068 -1.30258 2.89052 2.62514 0.53506 0.92892 -1.16116 -0.18228 -1.78112 2.27372 1.63988 0.04104 -2.18731 1.71783 -2.23048 -0.20866 0.01547 2.35034 -1.91102 1.15809 -0.76649 -1.83494 2.12968 -0.13454 -0.02791 -2.34648 1.67249 -0.95923 0.86978 2.85533 0.75955 -1.15630 2.65516 0.73931 -3.10212 -1.15180 -1.06329 0.88703 0.68842 2.55347 -1.26332 0.60173 -0.78505 2.96312 0.99098 -2.62910 1.11907 -0.85307 -2.49869 -0.69066 1.22202 -0.59005 1.21798 3.13065 2.04735 0.27552 -1.69748 0.48521 -1.28662 3.02356 -1.95931 2.55204 0.57904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.018822 0.002166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.875753e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1290.1338823107 42 42 42 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) -0.0453307388 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.979040 0.000000 1.845429 3.216190 0.000000 2.778601 4.887940 4.515515 0.000000 3.490408 5.548477 5.091099 0.964919 0.000000 4.448357 3.108337 4.965268 6.001480 6.901926 0.000000 5.357760 3.690371 5.857167 6.777821 7.658643 0.964924 0.000000 2.911350 4.394596 4.701120 0.990343 1.568541 5.497592 6.193111 0.000000 4.432058 3.021683 4.570099 6.382845 7.277115 0.989912 1.565832 5.971947 0.000000 2.791857 0.978858 3.567887 4.264350 4.975933 2.791384 3.398457 3.668947 3.006346 0.000000 3.245730 1.548601 3.974628 4.747608 5.553264 1.819544 2.444019 4.160660 2.159071 0.980480 0.000000 2.794734 3.531165 0.977278 5.491676 6.057514 5.222336 6.065092 5.650546 4.657787 4.076117 4.404832 0.000000 3.079667 3.813047 1.536542 5.813350 6.477502 4.879928 5.730568 5.979270 4.236820 4.287737 4.402585 0.977887 0.000000 4.662742 3.352983 4.087465 7.114018 7.957431 2.715940 3.189339 6.855657 1.735048 3.781491 3.266096 3.811784 3.285350 0.000000 4.294689 2.661005 3.606227 6.808539 7.589068 2.998949 3.501389 6.524162 2.136331 3.285501 2.990926 3.303278 3.008721 0.977892 0.000000 4.294366 3.668447 3.597632 6.829396 7.677573 3.128794 3.774227 6.703480 2.224451 4.043671 3.599143 3.302996 2.597843 0.979572 1.543812 0.000000 4.104664 6.322041 5.704634 2.773665 3.394465 6.083709 6.840044 3.197103 6.542350 5.596960 5.604535 6.589886 6.502012 7.455592 7.514988 7.013851 0.000000 3.476163 5.739564 5.177757 1.792986 2.438387 5.951406 6.730523 2.288322 6.393946 5.028506 5.189491 6.113107 6.160695 7.259731 7.193452 6.864863 0.982284 0.000000 4.057490 5.915672 5.658174 3.123593 3.891526 5.304440 6.014249 3.289338 5.826502 5.144207 5.009692 6.502003 6.334612 6.874269 7.003273 6.496024 0.966058 1.539267 0.000000 3.767660 1.843721 2.976630 6.205820 6.820342 4.036448 4.579218 5.906876 3.483977 2.794209 3.086003 2.744142 3.046093 2.826197 1.864003 3.118747 7.580959 7.037591 7.233728 0.000000 3.277979 2.299664 2.120497 5.891538 6.487882 4.428674 5.108828 5.748281 3.842953 3.136398 3.483095 1.772587 2.187318 3.029307 2.184123 3.004397 7.232061 6.693257 6.976339 0.987173 0.000000 4.556435 2.562641 3.626694 6.920486 7.457910 4.861107 5.302310 6.610371 4.294566 3.541498 3.903194 3.266618 3.677547 3.507874 2.535329 3.865438 8.464208 7.876590 8.147729 0.964842 1.564197 0.000000 4.791812 5.190917 6.437857 4.016831 4.762182 4.200245 4.566330 3.431234 5.060707 4.234825 3.937296 7.217479 7.128206 6.570834 6.644056 6.588838 3.504539 3.472644 2.745620 6.872277 6.996922 7.720700 0.000000 5.129812 5.950426 6.853272 3.915494 4.581226 5.056911 5.467596 3.482782 5.875840 5.001538 4.778503 7.684321 7.597379 7.322576 7.410957 7.247677 2.983335 3.084427 2.320416 7.606051 7.642615 8.466467 0.965221 0.000000 4.356223 4.865723 5.882706 4.075218 4.934620 3.566016 4.039312 3.625023 4.363227 3.973604 3.544779 6.612213 6.419140 5.829810 5.993519 5.777877 3.281791 3.361673 2.393907 6.408887 6.478477 7.306612 0.987628 1.552911 0.000000 4.352136 6.945743 5.182253 4.468560 5.075937 6.635258 7.513234 5.130123 6.725235 6.527111 6.460736 5.835486 5.505668 7.092000 7.288572 6.351735 2.758207 3.209724 3.063054 7.609819 7.003982 8.487878 5.652145 5.370130 5.025342 0.000000 4.100357 6.666336 5.253823 3.721091 4.333441 6.401891 7.255069 4.356966 6.622992 6.137472 6.105366 6.018426 5.787301 7.190815 7.333095 6.548355 1.781718 2.288066 2.200377 7.550077 7.022137 8.438441 4.877898 4.519481 4.359209 0.984836 0.000000 4.372526 7.166647 5.061902 4.466884 4.940564 7.230242 8.143354 5.252963 7.258812 6.820470 6.876126 5.709811 5.480291 7.476365 7.581333 6.702732 3.216625 3.467874 3.708852 7.723506 7.033043 8.548058 6.299575 6.013278 5.732305 0.965071 1.549493 0.000000 4.123621 4.666947 5.235228 4.805884 5.758305 2.781445 3.419430 4.568067 3.330215 4.004845 3.361158 5.799467 5.378144 4.623137 4.999345 4.431908 3.761433 3.985578 2.874385 5.822508 5.802981 6.772910 2.737701 3.189998 1.754203 4.448111 4.101438 5.230989 0.000000 4.106994 4.031713 5.039602 5.157390 6.110643 1.807140 2.459685 4.801015 2.412726 3.437564 2.648072 5.509437 5.094188 3.853082 4.230700 3.822832 4.562897 4.637363 3.708946 5.149311 5.254251 6.077660 3.067495 3.735836 2.185992 5.191906 4.895971 5.909024 0.979424 0.000000 3.473423 4.506611 4.493082 4.428305 5.386320 3.114098 3.916614 4.363949 3.423879 3.949926 3.445446 5.067320 4.620361 4.402327 4.739944 4.027291 3.417251 3.610454 2.678893 5.492387 5.316705 6.456764 3.312326 3.647743 2.359199 3.651559 3.416612 4.385522 0.981918 1.543648 0.000000 3.580577 3.738400 5.227654 2.713727 3.233527 4.620749 5.117925 1.737888 5.252990 2.855472 3.251598 6.061593 6.346240 6.393648 6.054480 6.485137 4.269275 3.572857 3.982849 5.516085 5.653075 6.188163 2.767303 3.213161 3.151864 6.287215 5.535791 6.582933 4.315641 4.280624 4.433895 0.000000 3.080732 2.767331 4.549211 3.062172 3.676855 3.929725 4.462418 2.197147 4.470279 1.890321 2.381589 5.312480 5.599918 5.521794 5.128441 5.663292 4.650285 3.968587 4.296544 4.560930 4.750813 5.237217 3.146665 3.762018 3.284947 6.309090 5.670923 6.599158 4.099004 3.880183 4.161746 0.974921 0.000000 3.867733 4.114911 5.565072 2.989954 3.641248 4.283573 4.747807 2.123119 5.026083 3.153925 3.260988 6.391712 6.534390 6.337991 6.146158 6.410275 3.826436 3.319344 3.374282 5.902165 6.042924 6.655386 1.785031 2.294212 2.250419 5.965130 5.184981 6.390355 3.617349 3.678908 3.881300 0.983812 1.548631 0.000000 3.950500 4.594578 3.088524 6.459549 7.268704 4.357301 5.166325 6.600979 3.666236 4.861419 4.592379 2.831094 1.871362 2.796598 3.116359 1.822413 6.377209 6.307400 6.037785 4.098998 3.544014 4.853124 6.888032 7.345771 6.017592 5.092298 5.501610 5.324767 4.585483 4.342154 3.856901 6.848758 6.156925 6.766797 0.000000 4.789979 5.550761 3.860041 7.216305 8.012168 5.132951 5.892287 7.426282 4.422739 5.822133 5.522231 3.517060 2.544913 3.465550 3.888651 2.500468 6.913406 6.933795 6.602293 4.948846 4.368755 5.636870 7.632899 8.039603 6.726086 5.295685 5.846012 5.508342 5.197593 5.028368 4.458550 7.748585 7.086936 7.627015 0.964754 0.000000 3.443803 4.558466 3.013204 5.728962 6.564551 4.169493 5.048405 5.917442 3.673785 4.634827 4.358527 3.067702 2.230432 3.262412 3.580797 2.356957 5.428228 5.414775 5.097673 4.444490 3.891541 5.290477 6.146352 6.526771 5.264111 4.158023 4.537673 4.460768 3.852164 3.777491 3.031446 6.273807 5.679390 6.121910 0.986042 1.563702 0.000000 2.740096 4.573582 3.291198 4.332636 5.208549 4.121216 5.050014 4.583715 4.035789 4.300912 4.078521 3.820281 3.321574 4.319355 4.540444 3.629807 3.675694 3.729040 3.362674 5.099760 4.613991 6.025005 4.775956 4.997232 3.932364 2.781002 2.923318 3.252203 2.784956 3.090319 1.808856 5.136053 4.762702 4.872275 2.722287 3.262789 1.757620 0.000000 1.755684 3.889519 2.547766 3.592587 4.450036 4.075631 5.034929 3.832258 4.016730 3.626541 3.603431 3.245942 2.979294 4.292643 4.299575 3.695191 3.572942 3.364642 3.361289 4.511881 4.002392 5.417978 4.604109 4.868827 3.882639 3.128187 3.089131 3.408244 3.077969 3.264466 2.185659 4.453324 4.040904 4.349080 2.965246 3.673093 2.148160 0.986165 0.000000 0.978385 3.608091 2.696143 1.827987 2.519559 5.025117 5.903279 2.112061 5.159327 3.238858 3.751651 3.670832 4.001492 5.569284 5.214366 5.220065 3.519073 2.750504 3.628388 4.611249 4.171208 5.356777 4.514489 4.711357 4.227326 4.186758 3.762763 4.157172 4.330247 4.469196 3.737473 3.170083 2.923872 3.498728 4.817808 5.614000 4.208867 3.174040 2.236465 0.000000 3.180945 5.411588 3.831217 4.279334 5.087349 5.017586 5.929290 4.705320 4.992886 5.087954 4.931516 4.411282 3.963984 5.280668 5.498846 4.549981 3.221287 3.413007 3.094954 5.966851 5.412424 6.871973 5.039671 5.074946 4.247583 1.811416 2.095708 2.321454 3.271740 3.791538 2.316473 5.517567 5.289313 5.227837 3.419337 3.783022 2.448360 0.981651 1.562142 3.384085 0.000000 0.982691 2.107772 2.267032 3.048827 3.802246 3.716739 4.572855 2.848132 3.778719 1.812307 2.322285 3.079406 3.346283 4.206531 3.786995 4.033920 4.439599 3.812730 4.215608 3.245124 3.003064 4.066875 4.352156 4.849370 3.961650 5.026459 4.697026 5.176229 3.830722 3.630673 3.373510 3.011315 2.327560 3.321615 4.120214 5.039735 3.697342 3.095731 2.199188 1.558081 3.716620 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,.4141,1.6061;-1.846,-1.8511,1.0596;-1.6084,1.2283,1.9568;2.6472,-.2685,2.1543;3.1281,-.3272,2.9888;-1.4088,-1.7435,-2.016;-1.6756,-2.4857,-2.5718;2.419,-1.1958,1.8919;-2.2217,-1.1986,-1.8668;-.9504,-2.0531,.7201;-1.0468,-2.0258,-.2553;-2.5452,1.5032,1.9135;-2.6332,1.8796,1.0152;-3.5571,-.2317,-1.3263;-3.6522,-.5653,-.412;-3.2175,.6802,-1.2139;3.703,.9454,-.1052;3.3686,.5222,.7158;3.2629,.4655,-.8188;-3.4636,-1.0279,1.3838;-3.2234,-.1181,1.6824;-4.19,-1.3189,1.9482;2.7223,-2.1661,-1.3853;3.6017,-1.7717,-1.3329;2.1319,-1.4455,-1.7131;2.4675,3.3937,-.4;2.9759,2.567,-.2329;2.4472,3.8547,.4476;.9523,-.3099,-2.3426;.1212,-.8269,-2.3073;.7639,.4754,-1.784;1.8029,-2.6558,1.1785;.8409,-2.5113,1.1133;2.1341,-2.5253,.2613;-2.4896,2.2996,-.8028;-2.7624,3.1388,-1.1925;-1.5065,2.2645,-.8708;.1912,1.831,-.7322;.1604,1.3478,.127;.9193,.2905,1.9457;.9208,2.4803,-.6343;-.2679,-.4721,1.285; 0.3832378 0.2592158 0.2288068 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= 476 RedAO= T EigKep= 1.46D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74359735691 -1070.74359736 1 1.067079282930e+03 -5.110506440851e+03 1.682581473574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.12D+01 1.10D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.83D+00 1.25D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.07D-02 1.45D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.15D-05 8.12D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.96D-08 1.72D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.03D-10 7.50D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.56D-14 2.20D-08. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.54D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.378 -0.293 158.828 -0.025 0.318 153.457 147.485 0.455 147.033 0.483 0.592 142.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14450.100S Tue Nov 5 03:57:34 2024 -19.12966 -19.12869 -19.12859 -19.12798 -19.12402 -19.12254 -19.12117 -19.12007 -19.11937 -19.11708 -19.11663 -19.11559 -19.11475 -19.11073 -1.02992 -1.02450 -1.02062 -1.01863 -1.01556 -1.01328 -1.01270 -1.00557 -1.00443 -1.00127 -0.99946 -0.99460 -0.99143 -0.98828 -0.54593 -0.54531 -0.54223 -0.53865 -0.53467 -0.53333 -0.53087 -0.52927 -0.52778 -0.52510 -0.52357 -0.52064 -0.51829 -0.51725 -0.44771 -0.43544 -0.43177 -0.42323 -0.41447 -0.41195 -0.40286 -0.40003 -0.39406 -0.38946 -0.38506 -0.37949 -0.37706 -0.36346 -0.33108 -0.32960 -0.32880 -0.32763 -0.32551 -0.32444 -0.32169 -0.32079 -0.31923 -0.31849 -0.31774 -0.31661 -0.31556 -0.31180 -0.00206 0.02358 0.03674 0.04262 0.05785 0.05859 0.07284 0.08210 0.08680 0.09852 0.10433 0.10629 0.11198 0.11335 0.11809 0.12822 0.13172 0.13737 0.14093 0.14657 0.14871 0.14951 0.15746 0.16147 0.16374 0.17649 0.17728 0.18067 0.18403 0.19006 0.19215 0.19666 0.19962 0.20231 0.20544 0.21297 0.21817 0.22216 0.22554 0.23199 0.23711 0.23857 0.24131 0.24518 0.25385 0.25501 0.25692 0.26213 0.26557 0.26660 0.27122 0.27257 0.27403 0.27915 0.28239 0.28353 0.28917 0.29099 0.29278 0.29597 0.29874 0.30347 0.30618 0.30800 0.31478 0.31851 0.33003 0.33784 0.34778 0.36750 0.37115 0.37900 0.41734 0.42810 0.44451 0.45613 0.45847 0.47039 0.48117 0.48814 0.49963 0.50283 0.50822 0.52676 0.53295 0.53853 0.55028 0.55616 0.55983 0.56236 0.57096 0.57206 0.58176 0.58785 0.59382 0.59797 0.60432 0.61263 0.61441 0.62944 0.63280 0.64332 0.64627 0.65712 0.66975 0.67662 0.67979 0.69817 0.69951 0.70501 0.71122 0.73783 0.94245 0.94891 0.96005 0.96265 0.96381 0.97922 0.98094 0.98570 0.99155 0.99757 1.00981 1.01250 1.02029 1.02610 1.03280 1.03728 1.04483 1.04676 1.04983 1.05869 1.05975 1.06564 1.07124 1.07625 1.08396 1.08679 1.09027 1.09694 1.10302 1.11131 1.11344 1.12212 1.12273 1.13342 1.13625 1.14372 1.14632 1.16614 1.17239 1.18398 1.19194 1.21622 1.23614 1.24785 1.26939 1.27095 1.28193 1.28963 1.30091 1.30785 1.30875 1.31318 1.31900 1.32110 1.33334 1.34014 1.34145 1.35072 1.36403 1.37231 1.37878 1.39243 1.39721 1.39956 1.41064 1.41790 1.42614 1.44280 1.44650 1.45908 1.46327 1.46807 1.47725 1.48281 1.49733 1.50508 1.51855 1.53198 1.53949 1.54679 1.56440 1.56763 1.57581 1.58513 1.59395 1.60910 1.61602 1.62305 1.63713 1.64771 1.65465 1.66650 1.67634 1.67954 1.68690 1.70566 1.71321 1.72006 1.73137 1.73279 1.76310 1.76642 1.76831 1.77863 1.79198 1.80053 1.82426 1.83268 1.83620 1.86007 1.87472 1.88912 2.02749 2.04604 2.04975 2.05284 2.05422 2.05611 2.10763 2.19078 2.21076 2.23159 2.24938 2.26892 2.27616 2.30150 2.31336 2.33588 2.34629 2.35183 2.36318 2.37144 2.39250 2.40257 2.41473 2.42124 2.44357 2.45154 2.47427 2.49944 2.53695 2.55014 2.55826 2.57585 2.59764 2.60122 2.65876 2.67465 2.68663 2.69464 2.70485 2.71841 2.72850 2.73274 2.74054 2.75445 2.76022 2.77536 2.78607 2.79389 2.80854 2.82192 2.84631 2.85434 2.86410 2.88615 2.90701 2.92845 3.07235 3.07934 3.08223 3.08732 3.09020 3.09397 3.09761 3.10324 3.10574 3.11011 3.11194 3.11740 3.12112 3.12343 3.13711 3.14365 3.14844 3.15075 3.15851 3.16375 3.16450 3.16623 3.17203 3.17538 3.18432 3.18733 3.19894 3.21495 3.30364 3.30942 3.31320 3.31455 3.32634 3.32812 3.33514 3.34524 3.35322 3.36139 3.36857 3.37032 3.37426 3.40493 3.68692 3.68991 3.69836 3.70511 3.71739 3.73099 3.73226 3.73775 3.74332 3.75098 3.75723 3.76827 3.78089 3.79011 3.89922 3.90516 3.91898 3.91983 3.92554 3.93453 3.93578 3.94344 3.94712 3.94998 3.96387 3.97805 4.00002 4.01016 5.00762 5.00880 5.02191 5.02521 5.03039 5.03094 5.03642 5.04282 5.05085 5.05432 5.05717 5.08707 5.11957 5.17034 5.37222 5.38929 5.39952 5.42601 5.43550 5.43957 5.44431 5.45659 5.46781 5.48212 5.49880 5.50548 5.53103 5.57615 5.65284 5.66288 5.66579 5.66946 5.67347 5.68169 5.68417 5.70162 5.71213 5.72376 5.75345 5.76456 5.78091 5.82006 49.88036 49.89282 49.91027 49.91677 49.92053 49.92563 49.93036 49.93160 49.93676 49.95203 49.95923 49.96839 49.97279 49.98737 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 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 H H -0.799955 0.404215 0.360072 -0.772079 0.359389 -0.777898 0.346651 0.406788 0.412108 -0.777216 0.384334 -0.706523 0.366095 -0.737721 0.367891 0.390408 -0.665149 0.402651 0.283403 -0.772559 0.391549 0.358121 -0.732092 0.307858 0.404706 -0.751909 0.408550 0.319553 -0.781998 0.387238 0.390641 -0.779650 0.379894 0.422557 -0.763144 0.360454 0.393059 -0.876299 0.430173 0.409879 0.465860 0.380093 -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 O O O O O O O O O O O O O O -0.009984 -0.005902 -0.019138 0.011333 0.019644 0.020578 0.020905 -0.022889 -0.019527 -0.023806 -0.004118 0.022802 -0.009631 0.019734 -0.00000 -8.17190489e-01 6.48439266e-01 1.45602410e+00 1.59378237e+02 -2.93195180e-01 1.58828094e+02 -2.53064279e-02 3.18447633e-01 1.53456550e+02 -8.8984 -3.6776 -0.0008 -0.0006 0.0007 9.5505 31.1340 33.4771 43.6850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8725 33.2757 43.6138 46.8023 48.5826 52.0341 58.5380 60.2676 63.5245 71.2506 72.3474 78.0430 88.4425 103.7876 118.0664 133.7196 139.0594 150.5476 157.2580 172.6122 178.6471 184.4845 187.7862 191.1093 203.5986 204.5831 216.3650 218.1269 221.4387 229.2499 231.2577 238.2979 241.6843 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/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 14H2O CONF30 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1290.1338823107 42 42 42 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) -0.0453307388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.979040 0.000000 1.845429 3.216190 0.000000 2.778601 4.887940 4.515515 0.000000 3.490408 5.548477 5.091099 0.964919 0.000000 4.448357 3.108337 4.965268 6.001480 6.901926 0.000000 5.357760 3.690371 5.857167 6.777821 7.658643 0.964924 0.000000 2.911350 4.394596 4.701120 0.990343 1.568541 5.497592 6.193111 0.000000 4.432058 3.021683 4.570099 6.382845 7.277115 0.989912 1.565832 5.971947 0.000000 2.791857 0.978858 3.567887 4.264350 4.975933 2.791384 3.398457 3.668947 3.006346 0.000000 3.245730 1.548601 3.974628 4.747608 5.553264 1.819544 2.444019 4.160660 2.159071 0.980480 0.000000 2.794734 3.531165 0.977278 5.491676 6.057514 5.222336 6.065092 5.650546 4.657787 4.076117 4.404832 0.000000 3.079667 3.813047 1.536542 5.813350 6.477502 4.879928 5.730568 5.979270 4.236820 4.287737 4.402585 0.977887 0.000000 4.662742 3.352983 4.087465 7.114018 7.957431 2.715940 3.189339 6.855657 1.735048 3.781491 3.266096 3.811784 3.285350 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4.428674 5.108828 5.748281 3.842953 3.136398 3.483095 1.772587 2.187318 3.029307 2.184123 3.004397 7.232061 6.693257 6.976339 0.987173 0.000000 4.556435 2.562641 3.626694 6.920486 7.457910 4.861107 5.302310 6.610371 4.294566 3.541498 3.903194 3.266618 3.677547 3.507874 2.535329 3.865438 8.464208 7.876590 8.147729 0.964842 1.564197 0.000000 4.791812 5.190917 6.437857 4.016831 4.762182 4.200245 4.566330 3.431234 5.060707 4.234825 3.937296 7.217479 7.128206 6.570834 6.644056 6.588838 3.504539 3.472644 2.745620 6.872277 6.996922 7.720700 0.000000 5.129812 5.950426 6.853272 3.915494 4.581226 5.056911 5.467596 3.482782 5.875840 5.001538 4.778503 7.684321 7.597379 7.322576 7.410957 7.247677 2.983335 3.084427 2.320416 7.606051 7.642615 8.466467 0.965221 0.000000 4.356223 4.865723 5.882706 4.075218 4.934620 3.566016 4.039312 3.625023 4.363227 3.973604 3.544779 6.612213 6.419140 5.829810 5.993519 5.777877 3.281791 3.361673 2.393907 6.408887 6.478477 7.306612 0.987628 1.552911 0.000000 4.352136 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4.750813 5.237217 3.146665 3.762018 3.284947 6.309090 5.670923 6.599158 4.099004 3.880183 4.161746 0.974921 0.000000 3.867733 4.114911 5.565072 2.989954 3.641248 4.283573 4.747807 2.123119 5.026083 3.153925 3.260988 6.391712 6.534390 6.337991 6.146158 6.410275 3.826436 3.319344 3.374282 5.902165 6.042924 6.655386 1.785031 2.294212 2.250419 5.965130 5.184981 6.390355 3.617349 3.678908 3.881300 0.983812 1.548631 0.000000 3.950500 4.594578 3.088524 6.459549 7.268704 4.357301 5.166325 6.600979 3.666236 4.861419 4.592379 2.831094 1.871362 2.796598 3.116359 1.822413 6.377209 6.307400 6.037785 4.098998 3.544014 4.853124 6.888032 7.345771 6.017592 5.092298 5.501610 5.324767 4.585483 4.342154 3.856901 6.848758 6.156925 6.766797 0.000000 4.789979 5.550761 3.860041 7.216305 8.012168 5.132951 5.892287 7.426282 4.422739 5.822133 5.522231 3.517060 2.544913 3.465550 3.888651 2.500468 6.913406 6.933795 6.602293 4.948846 4.368755 5.636870 7.632899 8.039603 6.726086 5.295685 5.846012 5.508342 5.197593 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3.003064 4.066875 4.352156 4.849370 3.961650 5.026459 4.697026 5.176229 3.830722 3.630673 3.373510 3.011315 2.327560 3.321615 4.120214 5.039735 3.697342 3.095731 2.199188 1.558081 3.716620 0.000000 H28O14 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 0 223.99160000000003 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0.3832378 0.2592158 0.2288068 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= 476 RedAO= T EigKep= 1.46D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74359735692 -1070.74359736 1 1.067079304685e+03 -5.110506446190e+03 1.682581457158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT179.700S Tue Nov 5 03:57:57 2024 -19.12966 -19.12869 -19.12859 -19.12798 -19.12402 -19.12254 -19.12117 -19.12007 -19.11937 -19.11708 -19.11663 -19.11559 -19.11475 -19.11073 -1.02992 -1.02450 -1.02062 -1.01863 -1.01556 -1.01328 -1.01270 -1.00557 -1.00443 -1.00127 -0.99946 -0.99460 -0.99143 -0.98828 -0.54593 -0.54531 -0.54223 -0.53865 -0.53467 -0.53333 -0.53087 -0.52927 -0.52778 -0.52510 -0.52357 -0.52064 -0.51829 -0.51725 -0.44771 -0.43544 -0.43177 -0.42323 -0.41447 -0.41195 -0.40286 -0.40003 -0.39406 -0.38946 -0.38506 -0.37949 -0.37706 -0.36346 -0.33108 -0.32960 -0.32880 -0.32763 -0.32551 -0.32444 -0.32169 -0.32079 -0.31923 -0.31849 -0.31774 -0.31661 -0.31556 -0.31180 -0.00206 0.02358 0.03674 0.04262 0.05785 0.05859 0.07284 0.08210 0.08680 0.09852 0.10433 0.10629 0.11198 0.11335 0.11809 0.12822 0.13172 0.13737 0.14093 0.14657 0.14871 0.14951 0.15746 0.16147 0.16374 0.17649 0.17728 0.18067 0.18403 0.19006 0.19215 0.19666 0.19962 0.20231 0.20544 0.21297 0.21817 0.22216 0.22554 0.23199 0.23711 0.23857 0.24131 0.24518 0.25385 0.25501 0.25692 0.26213 0.26557 0.26660 0.27122 0.27257 0.27403 0.27915 0.28239 0.28353 0.28917 0.29099 0.29278 0.29597 0.29874 0.30347 0.30618 0.30800 0.31478 0.31851 0.33003 0.33784 0.34778 0.36750 0.37115 0.37900 0.41734 0.42810 0.44451 0.45613 0.45847 0.47039 0.48117 0.48814 0.49963 0.50283 0.50822 0.52676 0.53295 0.53853 0.55028 0.55616 0.55983 0.56236 0.57096 0.57206 0.58176 0.58785 0.59382 0.59797 0.60432 0.61263 0.61441 0.62944 0.63280 0.64332 0.64627 0.65712 0.66975 0.67662 0.67979 0.69817 0.69951 0.70501 0.71122 0.73783 0.94245 0.94891 0.96005 0.96265 0.96381 0.97922 0.98094 0.98570 0.99155 0.99757 1.00981 1.01250 1.02029 1.02610 1.03280 1.03728 1.04483 1.04676 1.04983 1.05869 1.05975 1.06564 1.07124 1.07625 1.08396 1.08679 1.09027 1.09694 1.10302 1.11131 1.11344 1.12212 1.12273 1.13342 1.13625 1.14372 1.14632 1.16614 1.17239 1.18398 1.19194 1.21622 1.23614 1.24785 1.26939 1.27095 1.28193 1.28963 1.30091 1.30785 1.30875 1.31318 1.31900 1.32110 1.33334 1.34014 1.34145 1.35072 1.36403 1.37231 1.37878 1.39243 1.39721 1.39956 1.41064 1.41790 1.42614 1.44280 1.44650 1.45908 1.46327 1.46807 1.47725 1.48281 1.49733 1.50508 1.51855 1.53198 1.53949 1.54679 1.56440 1.56763 1.57581 1.58513 1.59395 1.60910 1.61602 1.62305 1.63713 1.64771 1.65465 1.66650 1.67634 1.67954 1.68690 1.70566 1.71321 1.72006 1.73137 1.73279 1.76310 1.76642 1.76831 1.77863 1.79198 1.80053 1.82426 1.83268 1.83620 1.86007 1.87472 1.88912 2.02749 2.04604 2.04975 2.05284 2.05422 2.05611 2.10763 2.19078 2.21076 2.23159 2.24938 2.26892 2.27616 2.30150 2.31336 2.33588 2.34629 2.35183 2.36318 2.37144 2.39250 2.40257 2.41473 2.42124 2.44357 2.45154 2.47427 2.49944 2.53695 2.55014 2.55826 2.57585 2.59764 2.60122 2.65876 2.67465 2.68663 2.69464 2.70485 2.71841 2.72850 2.73274 2.74054 2.75445 2.76022 2.77536 2.78607 2.79389 2.80854 2.82192 2.84631 2.85434 2.86410 2.88615 2.90701 2.92845 3.07235 3.07934 3.08223 3.08732 3.09020 3.09397 3.09761 3.10324 3.10574 3.11011 3.11194 3.11740 3.12112 3.12343 3.13711 3.14365 3.14844 3.15075 3.15851 3.16375 3.16450 3.16623 3.17203 3.17538 3.18432 3.18733 3.19894 3.21495 3.30364 3.30942 3.31320 3.31455 3.32634 3.32812 3.33514 3.34524 3.35322 3.36139 3.36857 3.37032 3.37426 3.40493 3.68692 3.68991 3.69836 3.70511 3.71739 3.73099 3.73226 3.73775 3.74332 3.75098 3.75723 3.76827 3.78089 3.79011 3.89922 3.90516 3.91898 3.91983 3.92554 3.93453 3.93578 3.94344 3.94712 3.94998 3.96387 3.97805 4.00002 4.01016 5.00762 5.00880 5.02191 5.02521 5.03039 5.03094 5.03642 5.04282 5.05085 5.05432 5.05717 5.08707 5.11957 5.17034 5.37222 5.38929 5.39952 5.42601 5.43550 5.43957 5.44431 5.45659 5.46780 5.48212 5.49880 5.50548 5.53103 5.57615 5.65284 5.66288 5.66579 5.66946 5.67347 5.68169 5.68417 5.70162 5.71213 5.72376 5.75345 5.76456 5.78091 5.82006 49.88036 49.89282 49.91027 49.91677 49.92053 49.92563 49.93036 49.93160 49.93676 49.95203 49.95923 49.96839 49.97278 49.98737 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 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 H H -0.799956 0.404215 0.360072 -0.772079 0.359389 -0.777898 0.346651 0.406788 0.412108 -0.777216 0.384334 -0.706522 0.366095 -0.737721 0.367891 0.390408 -0.665149 0.402651 0.283403 -0.772559 0.391549 0.358121 -0.732091 0.307858 0.404706 -0.751909 0.408550 0.319553 -0.781998 0.387239 0.390642 -0.779650 0.379894 0.422557 -0.763144 0.360454 0.393059 -0.876299 0.430173 0.409879 0.465860 0.380093 -0.00000 -2.0771 1.6482 3.7008 4.5527 -95.0950 -102.9111 -99.0493 6.0961 11.7505 3.6720 3.9235 -3.8926 -0.0309 6.0961 11.7505 3.6720 -23.7615 75.3906 43.0773 -79.5492 -34.6595 66.3800 13.2182 -20.5968 -16.9221 42.7232 -3389.4317 -1941.1667 -1286.0517 -52.6962 -122.1931 53.9378 131.5625 172.8755 -17.4246 -878.1753 -665.8382 -531.3552 -58.9248 174.4060 98.8580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7435974 RMSD=2.836e-09 Dipole=1.0566234,-0.9229926,-1.1135136 Quadrupole=-0.3784943,-3.06603,3.4445243,4.6828736,8.1915277,3.6088864 PG=C01 [X(H28O14)] 0 0.2210723629 -1.1675123727 -1.1417075851 0 1.6194663096 -1.8281565496 1.4044118944 0 1.9775150228 -1.0474589839 -1.6949739565 0 -2.4213642906 -2.003425344 -1.3402057185 0 -2.8171319539 -2.7564095814 -1.7956730646 0 0.8919768273 0.8769419606 2.7516168563 0 0.9764593291 0.9832003764 3.7069440018 0 -2.3746226641 -2.2441766218 -0.3807092268 0 1.7934096888 1.0291589987 2.3719127897 0 0.6729093611 -1.6434103047 1.5719305378 0 0.6717531873 -0.787393709 2.0500257458 0 2.9370351302 -0.8647679093 -1.7268845737 0 2.9921694171 0.1011089861 -1.584391749 0 3.3162172966 1.0605942479 1.5409734278 0 3.4493561513 0.1037408903 1.3893893788 0 3.1423404722 1.4222667624 0.6473737208 0 -3.4928307273 0.5524372431 -1.4531030745 0 -3.1489002229 -0.3675216377 -1.4366825047 0 -3.2119230021 0.9286213164 -0.608802096 0 3.3737047114 -1.680850743 0.8564555717 0 3.3161679932 -1.4803115282 -0.108419716 0 4.0973959432 -2.3100028714 0.9630319795 0 -3.1660575407 0.0909713991 2.0055181085 0 -3.959849418 0.239105772 1.4767443546 0 -2.5034497486 0.7420879329 1.6702461985 0 -1.9136927309 2.0527190731 -3.1451972802 0 -2.5295304505 1.487253058 -2.6247216864 0 -1.7320172691 1.5545124407 -3.951513506 0 -1.2264038132 1.8672723028 1.2455806148 0 -0.4909062598 1.5811842963 1.8256396841 0 -0.8569065187 1.7834261712 0.3397083749 0 -2.0797788447 -2.3623529207 1.327902679 0 -1.1189847294 -2.2265158191 1.4222095449 0 -2.4778746955 -1.5073179416 1.6077607757 0 2.732558177 1.881006447 -1.0680930209 0 3.0962896678 2.6433945875 -1.5341547549 0 1.7550853181 1.9153323192 -1.1931853961 0 0.0329407936 1.5649988036 -1.2199136812 0 0.0730229356 0.5796984761 -1.2298057524 0 -0.6564022916 -1.529175126 -1.3793544474 0 -0.5678880485 1.8037970641 -1.9585742023 0 0.3173726612 -1.3363756922 -0.1784354284 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2211,-1.1675,-1.1417;1.6195,-1.8282,1.4044;1.9775,-1.0475,-1.695;-2.4214,-2.0034,-1.3402;-2.8171,-2.7564,-1.7957;.892,.8769,2.7516;.9765,.9832,3.7069;-2.3746,-2.2442,-.3807;1.7934,1.0292,2.3719;.6729,-1.6434,1.5719;.6718,-.7874,2.05;2.937,-.8648,-1.7269;2.9922,.1011,-1.5844;3.3162,1.0606,1.541;3.4494,.1037,1.3894;3.1423,1.4223,.6474;-3.4928,.5524,-1.4531;-3.1489,-.3675,-1.4367;-3.2119,.9286,-.6088;3.3737,-1.6809,.8565;3.3162,-1.4803,-.1084;4.0974,-2.31,.963;-3.1661,.091,2.0055;-3.9598,.2391,1.4767;-2.5034,.7421,1.6702;-1.9137,2.0527,-3.1452;-2.5295,1.4873,-2.6247;-1.732,1.5545,-3.9515;-1.2264,1.8673,1.2456;-.4909,1.5812,1.8256;-.8569,1.7834,.3397;-2.0798,-2.3624,1.3279;-1.119,-2.2265,1.4222;-2.4779,-1.5073,1.6078;2.7326,1.881,-1.0681;3.0963,2.6434,-1.5342;1.7551,1.9153,-1.1932;.0329,1.565,-1.2199;.073,.5797,-1.2298;-.6564,-1.5292,-1.3794;-.5679,1.8038,-1.9586;.3174,-1.3364,-.1784; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/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 14H2O CONF30 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1290.1338823107 42 42 42 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) -0.0453307388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.979040 0.000000 1.845429 3.216190 0.000000 2.778601 4.887940 4.515515 0.000000 3.490408 5.548477 5.091099 0.964919 0.000000 4.448357 3.108337 4.965268 6.001480 6.901926 0.000000 5.357760 3.690371 5.857167 6.777821 7.658643 0.964924 0.000000 2.911350 4.394596 4.701120 0.990343 1.568541 5.497592 6.193111 0.000000 4.432058 3.021683 4.570099 6.382845 7.277115 0.989912 1.565832 5.971947 0.000000 2.791857 0.978858 3.567887 4.264350 4.975933 2.791384 3.398457 3.668947 3.006346 0.000000 3.245730 1.548601 3.974628 4.747608 5.553264 1.819544 2.444019 4.160660 2.159071 0.980480 0.000000 2.794734 3.531165 0.977278 5.491676 6.057514 5.222336 6.065092 5.650546 4.657787 4.076117 4.404832 0.000000 3.079667 3.813047 1.536542 5.813350 6.477502 4.879928 5.730568 5.979270 4.236820 4.287737 4.402585 0.977887 0.000000 4.662742 3.352983 4.087465 7.114018 7.957431 2.715940 3.189339 6.855657 1.735048 3.781491 3.266096 3.811784 3.285350 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,.4141,1.6061;-1.846,-1.8511,1.0596;-1.6084,1.2283,1.9568;2.6472,-.2685,2.1543;3.1281,-.3272,2.9888;-1.4088,-1.7435,-2.016;-1.6756,-2.4857,-2.5718;2.419,-1.1958,1.8919;-2.2217,-1.1986,-1.8668;-.9504,-2.0531,.7201;-1.0468,-2.0258,-.2553;-2.5452,1.5032,1.9135;-2.6332,1.8796,1.0152;-3.5571,-.2317,-1.3263;-3.6522,-.5653,-.412;-3.2175,.6802,-1.2139;3.703,.9454,-.1052;3.3686,.5222,.7158;3.2629,.4655,-.8188;-3.4636,-1.0279,1.3838;-3.2234,-.1181,1.6824;-4.19,-1.3189,1.9482;2.7223,-2.1661,-1.3853;3.6017,-1.7717,-1.3329;2.1319,-1.4455,-1.7131;2.4675,3.3937,-.4;2.9759,2.567,-.2329;2.4472,3.8547,.4476;.9523,-.3099,-2.3426;.1212,-.8269,-2.3073;.7639,.4754,-1.784;1.8029,-2.6558,1.1785;.8409,-2.5113,1.1133;2.1341,-2.5253,.2613;-2.4896,2.2996,-.8028;-2.7624,3.1388,-1.1925;-1.5065,2.2645,-.8708;.1912,1.831,-.7322;.1604,1.3478,.127;.9193,.2905,1.9457;.9208,2.4803,-.6343;-.2679,-.4721,1.285; 0.3832378 0.2592158 0.2288068 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= 476 RedAO= T EigKep= 1.46D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74359735692 -1070.74359736 1 1.067079304685e+03 -5.110506446190e+03 1.682581457158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT10605.500S Tue Nov 5 04:23:34 2024 -19.12966 -19.12869 -19.12859 -19.12798 -19.12402 -19.12254 -19.12117 -19.12007 -19.11937 -19.11708 -19.11663 -19.11559 -19.11475 -19.11073 -1.02992 -1.02450 -1.02062 -1.01863 -1.01556 -1.01328 -1.01270 -1.00557 -1.00443 -1.00127 -0.99946 -0.99460 -0.99143 -0.98828 -0.54593 -0.54531 -0.54223 -0.53865 -0.53467 -0.53333 -0.53087 -0.52927 -0.52778 -0.52510 -0.52357 -0.52064 -0.51829 -0.51725 -0.44771 -0.43544 -0.43177 -0.42323 -0.41447 -0.41195 -0.40286 -0.40003 -0.39406 -0.38946 -0.38506 -0.37949 -0.37706 -0.36346 -0.33108 -0.32960 -0.32880 -0.32763 -0.32551 -0.32444 -0.32169 -0.32079 -0.31923 -0.31849 -0.31774 -0.31661 -0.31556 -0.31180 -0.00206 0.02358 0.03674 0.04262 0.05785 0.05859 0.07284 0.08210 0.08680 0.09852 0.10433 0.10629 0.11198 0.11335 0.11809 0.12822 0.13172 0.13737 0.14093 0.14657 0.14871 0.14951 0.15746 0.16147 0.16374 0.17649 0.17728 0.18067 0.18403 0.19006 0.19215 0.19666 0.19962 0.20231 0.20544 0.21297 0.21817 0.22216 0.22554 0.23199 0.23711 0.23857 0.24131 0.24518 0.25385 0.25501 0.25692 0.26213 0.26557 0.26660 0.27122 0.27257 0.27403 0.27915 0.28239 0.28353 0.28917 0.29099 0.29278 0.29597 0.29874 0.30347 0.30618 0.30800 0.31478 0.31851 0.33003 0.33784 0.34778 0.36750 0.37115 0.37900 0.41734 0.42810 0.44451 0.45613 0.45847 0.47039 0.48117 0.48814 0.49963 0.50283 0.50822 0.52676 0.53295 0.53853 0.55028 0.55616 0.55983 0.56236 0.57096 0.57206 0.58176 0.58785 0.59382 0.59797 0.60432 0.61263 0.61441 0.62944 0.63280 0.64332 0.64627 0.65712 0.66975 0.67662 0.67979 0.69817 0.69951 0.70501 0.71122 0.73783 0.94245 0.94891 0.96005 0.96265 0.96381 0.97922 0.98094 0.98570 0.99155 0.99757 1.00981 1.01250 1.02029 1.02610 1.03280 1.03728 1.04483 1.04676 1.04983 1.05869 1.05975 1.06564 1.07124 1.07625 1.08396 1.08679 1.09027 1.09694 1.10302 1.11131 1.11344 1.12212 1.12273 1.13342 1.13625 1.14372 1.14632 1.16614 1.17239 1.18398 1.19194 1.21622 1.23614 1.24785 1.26939 1.27095 1.28193 1.28963 1.30091 1.30785 1.30875 1.31318 1.31900 1.32110 1.33334 1.34014 1.34145 1.35072 1.36403 1.37231 1.37878 1.39243 1.39721 1.39956 1.41064 1.41790 1.42614 1.44280 1.44650 1.45908 1.46327 1.46807 1.47725 1.48281 1.49733 1.50508 1.51855 1.53198 1.53949 1.54679 1.56440 1.56763 1.57581 1.58513 1.59395 1.60910 1.61602 1.62305 1.63713 1.64771 1.65465 1.66650 1.67634 1.67954 1.68690 1.70566 1.71321 1.72006 1.73137 1.73279 1.76310 1.76642 1.76831 1.77863 1.79198 1.80053 1.82426 1.83268 1.83620 1.86007 1.87472 1.88912 2.02749 2.04604 2.04975 2.05284 2.05422 2.05611 2.10763 2.19078 2.21076 2.23159 2.24938 2.26892 2.27616 2.30150 2.31336 2.33588 2.34629 2.35183 2.36318 2.37144 2.39250 2.40257 2.41473 2.42124 2.44357 2.45154 2.47427 2.49944 2.53695 2.55014 2.55826 2.57585 2.59764 2.60122 2.65876 2.67465 2.68663 2.69464 2.70485 2.71841 2.72850 2.73274 2.74054 2.75445 2.76022 2.77536 2.78607 2.79389 2.80854 2.82192 2.84631 2.85434 2.86410 2.88615 2.90701 2.92845 3.07235 3.07934 3.08223 3.08732 3.09020 3.09397 3.09761 3.10324 3.10574 3.11011 3.11194 3.11740 3.12112 3.12343 3.13711 3.14365 3.14844 3.15075 3.15851 3.16375 3.16450 3.16623 3.17203 3.17538 3.18432 3.18733 3.19894 3.21495 3.30364 3.30942 3.31320 3.31455 3.32634 3.32812 3.33514 3.34524 3.35322 3.36139 3.36857 3.37032 3.37426 3.40493 3.68692 3.68991 3.69836 3.70511 3.71739 3.73099 3.73226 3.73775 3.74332 3.75098 3.75723 3.76827 3.78089 3.79011 3.89922 3.90516 3.91898 3.91983 3.92554 3.93453 3.93578 3.94344 3.94712 3.94998 3.96387 3.97805 4.00002 4.01016 5.00762 5.00880 5.02191 5.02521 5.03039 5.03094 5.03642 5.04282 5.05085 5.05432 5.05717 5.08707 5.11957 5.17034 5.37222 5.38929 5.39952 5.42601 5.43550 5.43957 5.44431 5.45659 5.46780 5.48212 5.49880 5.50548 5.53103 5.57615 5.65284 5.66288 5.66579 5.66946 5.67347 5.68169 5.68417 5.70162 5.71213 5.72376 5.75345 5.76456 5.78091 5.82006 49.88036 49.89282 49.91027 49.91677 49.92053 49.92563 49.93036 49.93160 49.93676 49.95203 49.95923 49.96839 49.97278 49.98737 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 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 H H -0.799956 0.404215 0.360072 -0.772079 0.359389 -0.777898 0.346651 0.406788 0.412108 -0.777216 0.384334 -0.706522 0.366095 -0.737721 0.367891 0.390408 -0.665149 0.402651 0.283403 -0.772559 0.391549 0.358121 -0.732091 0.307858 0.404706 -0.751909 0.408550 0.319553 -0.781998 0.387239 0.390642 -0.779650 0.379894 0.422557 -0.763144 0.360454 0.393059 -0.876299 0.430173 0.409879 0.465860 0.380093 -0.00000 -2.0771 1.6482 3.7008 4.5527 -95.0950 -102.9111 -99.0493 6.0961 11.7505 3.6720 3.9235 -3.8926 -0.0309 6.0961 11.7505 3.6720 -23.7615 75.3906 43.0773 -79.5492 -34.6595 66.3800 13.2182 -20.5968 -16.9221 42.7232 -3389.4317 -1941.1667 -1286.0517 -52.6962 -122.1931 53.9378 131.5625 172.8755 -17.4246 -878.1753 -665.8382 -531.3552 -58.9248 174.4060 98.8580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF30water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7435974 RMSD=2.836e-09 Dipole=1.0566234,-0.9229926,-1.1135136 Quadrupole=-0.3784943,-3.06603,3.4445243,4.6828736,8.1915277,3.6088864 PG=C01 [X(H28O14)] 0 0.2210723629 -1.1675123727 -1.1417075851 0 1.6194663096 -1.8281565496 1.4044118944 0 1.9775150228 -1.0474589839 -1.6949739565 0 -2.4213642906 -2.003425344 -1.3402057185 0 -2.8171319539 -2.7564095814 -1.7956730646 0 0.8919768273 0.8769419606 2.7516168563 0 0.9764593291 0.9832003764 3.7069440018 0 -2.3746226641 -2.2441766218 -0.3807092268 0 1.7934096888 1.0291589987 2.3719127897 0 0.6729093611 -1.6434103047 1.5719305378 0 0.6717531873 -0.787393709 2.0500257458 0 2.9370351302 -0.8647679093 -1.7268845737 0 2.9921694171 0.1011089861 -1.584391749 0 3.3162172966 1.0605942479 1.5409734278 0 3.4493561513 0.1037408903 1.3893893788 0 3.1423404722 1.4222667624 0.6473737208 0 -3.4928307273 0.5524372431 -1.4531030745 0 -3.1489002229 -0.3675216377 -1.4366825047 0 -3.2119230021 0.9286213164 -0.608802096 0 3.3737047114 -1.680850743 0.8564555717 0 3.3161679932 -1.4803115282 -0.108419716 0 4.0973959432 -2.3100028714 0.9630319795 0 -3.1660575407 0.0909713991 2.0055181085 0 -3.959849418 0.239105772 1.4767443546 0 -2.5034497486 0.7420879329 1.6702461985 0 -1.9136927309 2.0527190731 -3.1451972802 0 -2.5295304505 1.487253058 -2.6247216864 0 -1.7320172691 1.5545124407 -3.951513506 0 -1.2264038132 1.8672723028 1.2455806148 0 -0.4909062598 1.5811842963 1.8256396841 0 -0.8569065187 1.7834261712 0.3397083749 0 -2.0797788447 -2.3623529207 1.327902679 0 -1.1189847294 -2.2265158191 1.4222095449 0 -2.4778746955 -1.5073179416 1.6077607757 0 2.732558177 1.881006447 -1.0680930209 0 3.0962896678 2.6433945875 -1.5341547549 0 1.7550853181 1.9153323192 -1.1931853961 0 0.0329407936 1.5649988036 -1.2199136812 0 0.0730229356 0.5796984761 -1.2298057524 0 -0.6564022916 -1.529175126 -1.3793544474 0 -0.5678880485 1.8037970641 -1.9585742023 0 0.3173726612 -1.3363756922 -0.1784354284 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2211,-1.1675,-1.1417;1.6195,-1.8282,1.4044;1.9775,-1.0475,-1.695;-2.4214,-2.0034,-1.3402;-2.8171,-2.7564,-1.7957;.892,.8769,2.7516;.9765,.9832,3.7069;-2.3746,-2.2442,-.3807;1.7934,1.0292,2.3719;.6729,-1.6434,1.5719;.6718,-.7874,2.05;2.937,-.8648,-1.7269;2.9922,.1011,-1.5844;3.3162,1.0606,1.541;3.4494,.1037,1.3894;3.1423,1.4223,.6474;-3.4928,.5524,-1.4531;-3.1489,-.3675,-1.4367;-3.2119,.9286,-.6088;3.3737,-1.6809,.8565;3.3162,-1.4803,-.1084;4.0974,-2.31,.963;-3.1661,.091,2.0055;-3.9598,.2391,1.4767;-2.5034,.7421,1.6702;-1.9137,2.0527,-3.1452;-2.5295,1.4873,-2.6247;-1.732,1.5545,-3.9515;-1.2264,1.8673,1.2456;-.4909,1.5812,1.8256;-.8569,1.7834,.3397;-2.0798,-2.3624,1.3279;-1.119,-2.2265,1.4222;-2.4779,-1.5073,1.6078;2.7326,1.881,-1.0681;3.0963,2.6434,-1.5342;1.7551,1.9153,-1.1932;.0329,1.565,-1.2199;.073,.5797,-1.2298;-.6564,-1.5292,-1.3794;-.5679,1.8038,-1.9586;.3174,-1.3364,-.1784; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/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 14H2O CONF30 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1290.1338823107 42 42 42 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) -0.0453307388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.979040 0.000000 1.845429 3.216190 0.000000 2.778601 4.887940 4.515515 0.000000 3.490408 5.548477 5.091099 0.964919 0.000000 4.448357 3.108337 4.965268 6.001480 6.901926 0.000000 5.357760 3.690371 5.857167 6.777821 7.658643 0.964924 0.000000 2.911350 4.394596 4.701120 0.990343 1.568541 5.497592 6.193111 0.000000 4.432058 3.021683 4.570099 6.382845 7.277115 0.989912 1.565832 5.971947 0.000000 2.791857 0.978858 3.567887 4.264350 4.975933 2.791384 3.398457 3.668947 3.006346 0.000000 3.245730 1.548601 3.974628 4.747608 5.553264 1.819544 2.444019 4.160660 2.159071 0.980480 0.000000 2.794734 3.531165 0.977278 5.491676 6.057514 5.222336 6.065092 5.650546 4.657787 4.076117 4.404832 0.000000 3.079667 3.813047 1.536542 5.813350 6.477502 4.879928 5.730568 5.979270 4.236820 4.287737 4.402585 0.977887 0.000000 4.662742 3.352983 4.087465 7.114018 7.957431 2.715940 3.189339 6.855657 1.735048 3.781491 3.266096 3.811784 3.285350 0.000000 4.294689 2.661005 3.606227 6.808539 7.589068 2.998949 3.501389 6.524162 2.136331 3.285501 2.990926 3.303278 3.008721 0.977892 0.000000 4.294366 3.668447 3.597632 6.829396 7.677573 3.128794 3.774227 6.703480 2.224451 4.043671 3.599143 3.302996 2.597843 0.979572 1.543812 0.000000 4.104664 6.322041 5.704634 2.773665 3.394465 6.083709 6.840044 3.197103 6.542350 5.596960 5.604535 6.589886 6.502012 7.455592 7.514988 7.013851 0.000000 3.476163 5.739564 5.177757 1.792986 2.438387 5.951406 6.730523 2.288322 6.393946 5.028506 5.189491 6.113107 6.160695 7.259731 7.193452 6.864863 0.982284 0.000000 4.057490 5.915672 5.658174 3.123593 3.891526 5.304440 6.014249 3.289338 5.826502 5.144207 5.009692 6.502003 6.334612 6.874269 7.003273 6.496024 0.966058 1.539267 0.000000 3.767660 1.843721 2.976630 6.205820 6.820342 4.036448 4.579218 5.906876 3.483977 2.794209 3.086003 2.744142 3.046093 2.826197 1.864003 3.118747 7.580959 7.037591 7.233728 0.000000 3.277979 2.299664 2.120497 5.891538 6.487882 4.428674 5.108828 5.748281 3.842953 3.136398 3.483095 1.772587 2.187318 3.029307 2.184123 3.004397 7.232061 6.693257 6.976339 0.987173 0.000000 4.556435 2.562641 3.626694 6.920486 7.457910 4.861107 5.302310 6.610371 4.294566 3.541498 3.903194 3.266618 3.677547 3.507874 2.535329 3.865438 8.464208 7.876590 8.147729 0.964842 1.564197 0.000000 4.791812 5.190917 6.437857 4.016831 4.762182 4.200245 4.566330 3.431234 5.060707 4.234825 3.937296 7.217479 7.128206 6.570834 6.644056 6.588838 3.504539 3.472644 2.745620 6.872277 6.996922 7.720700 0.000000 5.129812 5.950426 6.853272 3.915494 4.581226 5.056911 5.467596 3.482782 5.875840 5.001538 4.778503 7.684321 7.597379 7.322576 7.410957 7.247677 2.983335 3.084427 2.320416 7.606051 7.642615 8.466467 0.965221 0.000000 4.356223 4.865723 5.882706 4.075218 4.934620 3.566016 4.039312 3.625023 4.363227 3.973604 3.544779 6.612213 6.419140 5.829810 5.993519 5.777877 3.281791 3.361673 2.393907 6.408887 6.478477 7.306612 0.987628 1.552911 0.000000 4.352136 6.945743 5.182253 4.468560 5.075937 6.635258 7.513234 5.130123 6.725235 6.527111 6.460736 5.835486 5.505668 7.092000 7.288572 6.351735 2.758207 3.209724 3.063054 7.609819 7.003982 8.487878 5.652145 5.370130 5.025342 0.000000 4.100357 6.666336 5.253823 3.721091 4.333441 6.401891 7.255069 4.356966 6.622992 6.137472 6.105366 6.018426 5.787301 7.190815 7.333095 6.548355 1.781718 2.288066 2.200377 7.550077 7.022137 8.438441 4.877898 4.519481 4.359209 0.984836 0.000000 4.372526 7.166647 5.061902 4.466884 4.940564 7.230242 8.143354 5.252963 7.258812 6.820470 6.876126 5.709811 5.480291 7.476365 7.581333 6.702732 3.216625 3.467874 3.708852 7.723506 7.033043 8.548058 6.299575 6.013278 5.732305 0.965071 1.549493 0.000000 4.123621 4.666947 5.235228 4.805884 5.758305 2.781445 3.419430 4.568067 3.330215 4.004845 3.361158 5.799467 5.378144 4.623137 4.999345 4.431908 3.761433 3.985578 2.874385 5.822508 5.802981 6.772910 2.737701 3.189998 1.754203 4.448111 4.101438 5.230989 0.000000 4.106994 4.031713 5.039602 5.157390 6.110643 1.807140 2.459685 4.801015 2.412726 3.437564 2.648072 5.509437 5.094188 3.853082 4.230700 3.822832 4.562897 4.637363 3.708946 5.149311 5.254251 6.077660 3.067495 3.735836 2.185992 5.191906 4.895971 5.909024 0.979424 0.000000 3.473423 4.506611 4.493082 4.428305 5.386320 3.114098 3.916614 4.363949 3.423879 3.949926 3.445446 5.067320 4.620361 4.402327 4.739944 4.027291 3.417251 3.610454 2.678893 5.492387 5.316705 6.456764 3.312326 3.647743 2.359199 3.651559 3.416612 4.385522 0.981918 1.543648 0.000000 3.580577 3.738400 5.227654 2.713727 3.233527 4.620749 5.117925 1.737888 5.252990 2.855472 3.251598 6.061593 6.346240 6.393648 6.054480 6.485137 4.269275 3.572857 3.982849 5.516085 5.653075 6.188163 2.767303 3.213161 3.151864 6.287215 5.535791 6.582933 4.315641 4.280624 4.433895 0.000000 3.080732 2.767331 4.549211 3.062172 3.676855 3.929725 4.462418 2.197147 4.470279 1.890321 2.381589 5.312480 5.599918 5.521794 5.128441 5.663292 4.650285 3.968587 4.296544 4.560930 4.750813 5.237217 3.146665 3.762018 3.284947 6.309090 5.670923 6.599158 4.099004 3.880183 4.161746 0.974921 0.000000 3.867733 4.114911 5.565072 2.989954 3.641248 4.283573 4.747807 2.123119 5.026083 3.153925 3.260988 6.391712 6.534390 6.337991 6.146158 6.410275 3.826436 3.319344 3.374282 5.902165 6.042924 6.655386 1.785031 2.294212 2.250419 5.965130 5.184981 6.390355 3.617349 3.678908 3.881300 0.983812 1.548631 0.000000 3.950500 4.594578 3.088524 6.459549 7.268704 4.357301 5.166325 6.600979 3.666236 4.861419 4.592379 2.831094 1.871362 2.796598 3.116359 1.822413 6.377209 6.307400 6.037785 4.098998 3.544014 4.853124 6.888032 7.345771 6.017592 5.092298 5.501610 5.324767 4.585483 4.342154 3.856901 6.848758 6.156925 6.766797 0.000000 4.789979 5.550761 3.860041 7.216305 8.012168 5.132951 5.892287 7.426282 4.422739 5.822133 5.522231 3.517060 2.544913 3.465550 3.888651 2.500468 6.913406 6.933795 6.602293 4.948846 4.368755 5.636870 7.632899 8.039603 6.726086 5.295685 5.846012 5.508342 5.197593 5.028368 4.458550 7.748585 7.086936 7.627015 0.964754 0.000000 3.443803 4.558466 3.013204 5.728962 6.564551 4.169493 5.048405 5.917442 3.673785 4.634827 4.358527 3.067702 2.230432 3.262412 3.580797 2.356957 5.428228 5.414775 5.097673 4.444490 3.891541 5.290477 6.146352 6.526771 5.264111 4.158023 4.537673 4.460768 3.852164 3.777491 3.031446 6.273807 5.679390 6.121910 0.986042 1.563702 0.000000 2.740096 4.573582 3.291198 4.332636 5.208549 4.121216 5.050014 4.583715 4.035789 4.300912 4.078521 3.820281 3.321574 4.319355 4.540444 3.629807 3.675694 3.729040 3.362674 5.099760 4.613991 6.025005 4.775956 4.997232 3.932364 2.781002 2.923318 3.252203 2.784956 3.090319 1.808856 5.136053 4.762702 4.872275 2.722287 3.262789 1.757620 0.000000 1.755684 3.889519 2.547766 3.592587 4.450036 4.075631 5.034929 3.832258 4.016730 3.626541 3.603431 3.245942 2.979294 4.292643 4.299575 3.695191 3.572942 3.364642 3.361289 4.511881 4.002392 5.417978 4.604109 4.868827 3.882639 3.128187 3.089131 3.408244 3.077969 3.264466 2.185659 4.453324 4.040904 4.349080 2.965246 3.673093 2.148160 0.986165 0.000000 0.978385 3.608091 2.696143 1.827987 2.519559 5.025117 5.903279 2.112061 5.159327 3.238858 3.751651 3.670832 4.001492 5.569284 5.214366 5.220065 3.519073 2.750504 3.628388 4.611249 4.171208 5.356777 4.514489 4.711357 4.227326 4.186758 3.762763 4.157172 4.330247 4.469196 3.737473 3.170083 2.923872 3.498728 4.817808 5.614000 4.208867 3.174040 2.236465 0.000000 3.180945 5.411588 3.831217 4.279334 5.087349 5.017586 5.929290 4.705320 4.992886 5.087954 4.931516 4.411282 3.963984 5.280668 5.498846 4.549981 3.221287 3.413007 3.094954 5.966851 5.412424 6.871973 5.039671 5.074946 4.247583 1.811416 2.095708 2.321454 3.271740 3.791538 2.316473 5.517567 5.289313 5.227837 3.419337 3.783022 2.448360 0.981651 1.562142 3.384085 0.000000 0.982691 2.107772 2.267032 3.048827 3.802246 3.716739 4.572855 2.848132 3.778719 1.812307 2.322285 3.079406 3.346283 4.206531 3.786995 4.033920 4.439599 3.812730 4.215608 3.245124 3.003064 4.066875 4.352156 4.849370 3.961650 5.026459 4.697026 5.176229 3.830722 3.630673 3.373510 3.011315 2.327560 3.321615 4.120214 5.039735 3.697342 3.095731 2.199188 1.558081 3.716620 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,.4141,1.6061;-1.846,-1.8511,1.0596;-1.6084,1.2283,1.9568;2.6472,-.2685,2.1543;3.1281,-.3272,2.9888;-1.4088,-1.7435,-2.016;-1.6756,-2.4857,-2.5718;2.419,-1.1958,1.8919;-2.2217,-1.1986,-1.8668;-.9504,-2.0531,.7201;-1.0468,-2.0258,-.2553;-2.5452,1.5032,1.9135;-2.6332,1.8796,1.0152;-3.5571,-.2317,-1.3263;-3.6522,-.5653,-.412;-3.2175,.6802,-1.2139;3.703,.9454,-.1052;3.3686,.5222,.7158;3.2629,.4655,-.8188;-3.4636,-1.0279,1.3838;-3.2234,-.1181,1.6824;-4.19,-1.3189,1.9482;2.7223,-2.1661,-1.3853;3.6017,-1.7717,-1.3329;2.1319,-1.4455,-1.7131;2.4675,3.3937,-.4;2.9759,2.567,-.2329;2.4472,3.8547,.4476;.9523,-.3099,-2.3426;.1212,-.8269,-2.3073;.7639,.4754,-1.784;1.8029,-2.6558,1.1785;.8409,-2.5113,1.1133;2.1341,-2.5253,.2613;-2.4896,2.2996,-.8028;-2.7624,3.1388,-1.1925;-1.5065,2.2645,-.8708;.1912,1.831,-.7322;.1604,1.3478,.127;.9193,.2905,1.9457;.9208,2.4803,-.6343;-.2679,-.4721,1.285; 0.3832378 0.2592158 0.2288068 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= 798 RedAO= T EigKep= 8.47D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 869 868 868 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75458551818 -1070.78071857089 -0.026133052709 -1070.78082320297 -0.000104632080 -1070.78084173074 -0.000018527766 -1070.78085161969 -0.000009888952 -1070.78085170485 -0.000000085155 -1070.78085171703 -0.000000012178 -1070.78085171767 -0.000000000648 -1070.78085172 8 1.066982322322e+03 -5.110851023912e+03 1.682985762882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.90582 1.91898 1.92373 1.97964 2.01203 2.03010 2.04625 2.04911 2.08769 2.10237 2.11677 2.12228 2.12566 2.16651 2.17108 2.17763 2.20793 2.22286 2.23647 2.24667 2.25440 2.26430 2.28459 2.29713 2.30385 2.31908 2.33726 2.34051 2.35301 2.36226 2.38933 2.42355 2.67935 2.71155 2.72208 2.72837 2.74125 2.74572 2.75837 2.76441 2.77585 2.78692 2.79368 2.80097 2.80978 2.83379 2.84679 2.85947 2.87127 2.87870 2.89262 2.90252 2.93159 2.93892 2.97266 2.98753 3.01582 3.05776 3.07320 3.08703 3.11027 3.12588 3.13127 3.15524 3.16294 3.17128 3.18060 3.19642 3.20722 3.22148 3.23657 3.23865 3.24740 3.25021 3.25419 3.26341 3.27650 3.28818 3.29297 3.29974 3.30814 3.31949 3.32734 3.33561 3.34588 3.35065 3.35173 3.35774 3.37877 3.38281 3.38907 3.40756 3.41233 3.41706 3.42094 3.42459 3.43214 3.43701 3.45286 3.45419 3.46154 3.46250 3.47134 3.47806 3.48498 3.48775 3.49621 3.50617 3.51280 3.51827 3.52384 3.53021 3.53784 3.54333 3.54858 3.55390 3.55830 3.57256 3.57581 3.58621 3.59864 3.60786 3.61074 3.62670 3.63086 3.64000 3.64474 3.65417 3.66427 3.69919 3.81508 3.82695 3.83315 3.83882 3.85000 3.85381 3.93082 3.94722 3.95710 3.96436 3.97757 4.00080 4.00776 4.02004 4.04031 4.04374 4.05648 4.05886 4.06856 4.07430 4.07723 4.10935 4.11954 4.12463 4.13528 4.14114 4.15170 4.15455 4.16273 4.17171 4.17815 4.19396 4.20498 4.20999 4.23008 4.23776 4.24488 4.26229 4.27483 4.28570 4.30799 4.32840 4.34013 4.35024 4.36017 4.36132 4.36908 4.37350 4.38595 4.39213 4.39971 4.42345 4.43662 4.46292 4.46644 4.48785 4.64022 4.64409 4.64969 4.65352 4.65424 4.65672 4.71109 4.74061 4.74837 4.75551 4.77013 4.77560 4.80037 4.81115 4.83841 4.84789 4.86534 4.86907 4.87559 4.88088 4.88744 4.89560 4.90080 4.91536 4.93068 4.93399 4.94083 4.98741 5.03557 5.03668 5.04236 5.04845 5.04924 5.05427 5.06352 5.09697 5.13801 5.14865 5.16027 5.16453 5.17327 5.18130 5.18228 5.19341 5.19973 5.21495 5.22595 5.23284 5.24544 5.24941 5.25886 5.26675 5.27168 5.27288 5.28020 5.29063 5.29348 5.29609 5.30119 5.30793 5.31657 5.32199 5.32812 5.34422 5.34841 5.34932 5.35490 5.36024 5.36679 5.37603 5.37959 5.38984 5.39624 5.39741 5.40725 5.41466 5.41849 5.42247 5.42399 5.42976 5.43614 5.44428 5.44617 5.45924 5.46324 5.46565 5.46997 5.48035 5.48388 5.48858 5.50478 5.50917 5.53186 5.54520 5.54720 5.55543 5.56328 5.56665 5.58258 5.58397 5.58475 5.58789 5.58996 5.59376 5.59709 5.60027 5.60104 5.61017 5.61479 5.62169 5.63121 5.64917 5.65777 5.66039 5.67170 5.67463 5.68622 5.70549 5.71445 5.73114 5.75059 5.75478 5.76471 5.77182 5.78245 5.79232 5.80473 5.82777 5.85813 5.87904 5.88237 5.89927 5.91191 5.92757 5.93438 5.94066 5.95344 5.96458 5.99119 5.99830 6.94224 6.95230 6.95684 6.96490 6.96942 6.97407 6.98305 6.99064 7.00210 7.01198 7.01313 7.01796 7.02015 7.03264 7.03645 7.04387 7.05615 7.05830 7.07450 7.07662 7.08597 7.08956 7.10981 7.11938 7.13600 7.14421 7.17251 7.21436 14.35759 14.36372 14.37476 14.37781 14.37979 14.38100 14.38400 14.38696 14.39159 14.39182 14.39373 14.39632 14.40023 14.40261 14.40524 14.40959 14.41225 14.41273 14.41531 14.42750 14.42865 14.43574 14.43925 14.44494 14.45264 14.45616 14.46208 14.47053 14.47266 14.47401 14.47611 14.47749 14.48828 14.50147 14.50956 14.52123 14.52587 14.53168 14.53820 14.54861 14.55073 14.58837 14.66679 14.67037 14.67326 14.67650 14.67839 14.68620 14.68724 14.69368 14.69755 14.69997 14.70496 14.71073 14.71927 14.72934 15.05527 15.05694 15.06531 15.06610 15.06699 15.06807 15.07752 15.07911 15.08354 15.08528 15.08669 15.08977 15.10925 15.12932 50.00983 50.02256 50.02687 50.02936 50.03833 50.04934 50.05270 50.06802 50.07838 50.08102 50.09648 50.10626 50.11561 50.15059 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 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 H H -0.869218 0.392624 0.380676 -0.775513 0.314304 -0.800344 0.302054 0.466120 0.491747 -0.822928 0.423368 -0.786414 0.385597 -0.833511 0.396685 0.421835 -0.751672 0.456602 0.299376 -0.739547 0.438820 0.319212 -0.772984 0.284227 0.480609 -0.811627 0.499392 0.290458 -0.904579 0.430712 0.455384 -0.850296 0.376030 0.477147 -0.751709 0.318155 0.452208 -0.941753 0.513402 0.411625 0.460726 0.473001 -0.00000 -2.0314 1.5890 3.5474 4.3858 -93.7373 -101.3634 -97.7734 5.9846 11.4129 3.4360 3.8874 -3.7387 -0.1487 5.9846 11.4129 3.4360 -23.5367 73.2999 42.4136 -76.8405 -33.5389 64.6513 12.7841 -19.9815 -17.3952 40.9264 -3353.7581 -1918.0349 -1275.8246 -49.7433 -118.5142 50.2382 124.0509 169.1668 -15.1961 -866.7591 -657.0293 -523.6228 -58.7517 168.1466 96.2467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7808517 RMSD=5.955e-09 Dipole=1.0290083,-0.8827857,-1.0673496 Quadrupole=-0.3311363,-2.9513698,3.282506,4.5440917,8.0212526,3.4031766 PG=C01 [X(H28O14)] 0 0.2210723629 -1.1675123727 -1.1417075851 0 1.6194663096 -1.8281565496 1.4044118944 0 1.9775150228 -1.0474589839 -1.6949739565 0 -2.4213642906 -2.003425344 -1.3402057185 0 -2.8171319539 -2.7564095814 -1.7956730646 0 0.8919768273 0.8769419606 2.7516168563 0 0.9764593291 0.9832003764 3.7069440018 0 -2.3746226641 -2.2441766218 -0.3807092268 0 1.7934096888 1.0291589987 2.3719127897 0 0.6729093611 -1.6434103047 1.5719305378 0 0.6717531873 -0.787393709 2.0500257458 0 2.9370351302 -0.8647679093 -1.7268845737 0 2.9921694171 0.1011089861 -1.584391749 0 3.3162172966 1.0605942479 1.5409734278 0 3.4493561513 0.1037408903 1.3893893788 0 3.1423404722 1.4222667624 0.6473737208 0 -3.4928307273 0.5524372431 -1.4531030745 0 -3.1489002229 -0.3675216377 -1.4366825047 0 -3.2119230021 0.9286213164 -0.608802096 0 3.3737047114 -1.680850743 0.8564555717 0 3.3161679932 -1.4803115282 -0.108419716 0 4.0973959432 -2.3100028714 0.9630319795 0 -3.1660575407 0.0909713991 2.0055181085 0 -3.959849418 0.239105772 1.4767443546 0 -2.5034497486 0.7420879329 1.6702461985 0 -1.9136927309 2.0527190731 -3.1451972802 0 -2.5295304505 1.487253058 -2.6247216864 0 -1.7320172691 1.5545124407 -3.951513506 0 -1.2264038132 1.8672723028 1.2455806148 0 -0.4909062598 1.5811842963 1.8256396841 0 -0.8569065187 1.7834261712 0.3397083749 0 -2.0797788447 -2.3623529207 1.327902679 0 -1.1189847294 -2.2265158191 1.4222095449 0 -2.4778746955 -1.5073179416 1.6077607757 0 2.732558177 1.881006447 -1.0680930209 0 3.0962896678 2.6433945875 -1.5341547549 0 1.7550853181 1.9153323192 -1.1931853961 0 0.0329407936 1.5649988036 -1.2199136812 0 0.0730229356 0.5796984761 -1.2298057524 0 -0.6564022916 -1.529175126 -1.3793544474 0 -0.5678880485 1.8037970641 -1.9585742023 0 0.3173726612 -1.3363756922 -0.1784354284