Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF228 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:-.503,-1.2333,-.9936;1.7492,-1.8463,.911;3.9432,.2185,-2.4834;-3.0869,-2.2209,-.7548;-3.4128,-3.093,-1.0008;.5073,.109,2.9609;.7546,-.1371,3.8574;-3.0172,-2.2194,.2333;1.289,.5945,2.5896;.8324,-2.041,1.1879;.6389,-1.3482,1.8492;3.2734,.3233,-1.8006;2.3968,.2472,-2.2596;2.7011,1.1898,1.9085;3.0466,.3745,1.503;2.5596,1.7865,1.1422;-4.0893,.2372,-1.5287;-3.847,-.6816,-1.2959;-3.9113,.2977,-2.4723;3.3513,-1.1576,.4459;3.3643,-.7008,-.4263;4.1692,-1.6613,.4971;-2.1546,.5113,2.3043;-1.2309,.4395,2.6119;-2.0654,.8051,1.3746;.0392,2.6695,-1.6642;-.6882,2.2169,-1.1791;-.3707,3.3972,-2.1406;-1.7498,1.1293,-.3622;-2.6136,.9576,-.799;-1.2435,.3028,-.5404;-2.7159,-2.0976,1.8943;-1.857,-2.5242,1.9801;-2.5309,-1.1409,2.0629;2.547,2.706,-.398;1.6426,2.7847,-.7515;2.934,1.9867,-.926;.8506,.2491,-2.8995;.3691,-.3542,-2.3002;-1.3471,-1.7228,-1.0298;.5577,1.1347,-2.6162;-.0314,-1.5511,-.1837; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520750/Gau-3627429.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520750/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF228/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 CONF228 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 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 12 13 14 14 15 16 17 17 17 20 20 23 23 23 25 26 26 26 26 27 29 29 32 32 35 35 38 38 31 39 40 42 10 20 12 5 8 18 40 7 9 11 24 32 14 11 42 13 21 37 38 15 16 20 35 18 19 30 21 22 24 25 34 29 27 28 36 41 29 30 31 33 34 36 37 39 41 1.7644 1.8002 0.9764 0.9896 0.9773 1.8048 0.9622 0.9629 0.9905 1.8 1.8306 0.962 0.9922 1.8376 1.8034 1.6925 1.677 0.9771 1.6933 0.9924 1.7163 1.9097 1.6734 0.9739 0.9815 1.8862 1.7939 0.9783 0.9622 1.7971 0.9847 0.9619 0.9762 0.9791 1.7116 1.7948 0.9845 0.9615 1.8485 1.879 1.7255 0.983 0.9855 0.9628 0.9889 0.9743 0.9726 0.9771 0.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 31 31 31 39 39 40 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 3 13 13 21 9 9 15 18 18 19 2 2 2 15 15 21 24 24 25 27 27 27 28 28 36 25 25 25 27 27 30 8 8 33 16 16 36 12 13 13 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 37 38 38 38 40 39 40 42 40 42 42 8 18 40 18 40 40 9 11 24 11 24 24 11 42 42 13 21 37 21 37 37 15 16 16 19 30 30 15 21 22 21 22 22 25 34 34 28 36 41 36 41 41 27 30 31 30 31 31 33 34 34 36 37 37 35 39 41 41 4 87.9737 94.7692 105.6304 129.5456 121.3291 106.3388 106.2651 123.693 121.9905 109.1661 94.7316 97.0914 105.7457 110.0309 118.357 96.0389 126.6729 95.5809 103.6708 101.0385 104.009 106.1583 117.7944 122.9268 111.803 96.9868 99.3505 99.8289 114.3014 103.5901 104.2692 94.387 102.7686 91.2667 114.6477 122.7666 96.9878 122.1996 106.1958 103.5961 100.4558 100.121 106.0823 115.2304 94.4729 124.5621 118.9948 93.5382 132.8578 104.1185 96.5312 116.1269 97.2947 102.981 102.3731 105.6757 104.2741 111.0647 94.8302 103.4199 164.4774 102.7118 99.6413 103.5699 162.2693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 4 6 6 12 14 14 4 12 6 23 26 17 1 23 26 1 26 1 10 4 6 6 12 14 14 4 12 6 23 26 17 1 23 26 1 26 1 2 8 9 11 13 15 16 18 21 24 25 27 30 31 34 36 39 41 42 2 8 9 11 13 15 16 18 21 24 25 27 30 31 34 36 39 41 42 20 32 14 10 38 20 35 17 20 23 29 29 29 29 32 35 38 38 10 20 32 14 10 38 20 35 17 20 23 29 29 29 29 32 35 38 38 10 9 1 1 8 2 4 1 3 1 1 2 9 8 6 1 2 14 4 3 9 1 1 8 2 4 1 3 1 1 2 9 8 6 1 2 14 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7325 176.5166 186.1477 178.226 167.8518 179.5911 169.9773 178.0026 170.9931 172.02 174.0817 167.0626 186.2238 177.5535 174.6634 172.0383 173.1265 177.5568 184.9175 178.3944 187.9047 172.2354 173.3168 173.0012 190.5859 186.1301 189.6259 177.1542 177.1801 191.1247 175.7159 183.5721 179.3689 169.4632 185.8558 191.9539 178.8581 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 31 31 39 39 40 40 39 39 39 40 40 40 42 42 42 31 31 40 40 42 42 31 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 24 24 7 7 11 11 24 24 7 7 9 9 11 11 11 11 11 42 42 42 5 8 18 3 3 3 13 13 13 37 37 37 3 3 21 21 37 37 3 13 21 9 9 9 16 16 16 9 9 15 15 18 18 18 19 19 19 24 24 24 34 34 34 24 24 25 25 28 28 28 36 36 36 41 41 41 27 27 28 28 41 41 27 27 28 28 36 36 16 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 10 10 10 10 10 10 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 23 23 20 20 20 20 20 20 40 40 40 20 20 20 20 20 20 20 20 20 38 38 38 38 38 38 37 37 37 20 20 20 20 20 20 35 35 35 35 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 37 37 2 11 2 11 2 11 25 27 30 25 27 30 25 27 30 13 41 13 41 13 41 4 4 4 19 30 19 30 19 30 33 34 33 34 33 34 2 42 2 42 2 42 15 16 15 16 15 16 25 34 25 34 25 34 15 21 22 15 21 22 1 1 1 2 15 22 2 15 22 2 15 22 39 41 39 41 39 41 35 35 35 2 21 22 2 21 22 36 37 36 37 25 27 31 25 27 31 27 30 31 27 30 31 8 33 8 33 25 30 31 25 30 31 25 30 31 16 37 16 37 16 37 13 39 13 39 13 39 12 12 -105.0586 1.8772 -8.5659 98.3699 154.6255 -98.4387 -152.9792 -16.9954 101.2781 77.5131 -146.5031 -28.2296 -30.5978 105.3861 -136.3405 108.241 6.7529 -159.6665 98.8454 2.9528 -98.5353 -22.8037 -114.1145 85.0268 -67.5409 -169.9223 164.3709 61.9895 68.2835 -34.098 81.1549 -170.9851 -140.8268 -32.9668 -43.2638 64.5962 -91.5368 165.1071 16.5209 -86.8352 144.0523 40.6962 93.1219 -158.201 -18.0568 90.6202 -116.512 -7.8349 175.9992 -82.5216 30.1823 131.6615 -69.1103 32.3689 -7.2907 -103.9636 122.028 98.2942 1.6213 -132.3871 -166.7963 -54.2727 55.7423 -134.7862 133.4293 8.2071 -8.9358 -100.7203 134.0575 90.9928 -0.7917 -126.0139 134.0205 -120.3023 1.884 107.5612 -99.3391 6.3381 167.1636 52.7454 -60.7961 7.5112 122.1417 -123.8747 -108.1092 6.5213 120.505 -3.4392 -108.7513 102.2844 -3.0278 -68.7544 130.7685 28.9883 -173.3518 26.1711 -75.6091 -44.2946 163.7 59.2286 -146.2122 61.7825 -42.689 -116.7114 -9.8584 -10.9631 95.89 -114.1756 37.6389 143.9938 32.235 -175.9505 -69.5956 125.1544 -83.031 23.3239 3.7129 101.4284 142.2632 -120.0213 -91.07 6.6455 -119.5477 -15.9811 129.678 -126.7554 -4.2538 99.3128 59.4142 -53.6019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1284.1584595287 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= 1.29D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 67 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00076 0.00167 0.00216 0.00262 0.00317 0.00344 0.00375 0.00404 0.00449 0.00508 0.00538 0.00597 0.00656 0.00730 0.00753 0.00850 0.00864 0.00975 0.01013 0.01179 0.01330 0.01382 0.01460 0.01605 0.01682 0.01839 0.01942 0.02174 0.02424 0.02545 0.02558 0.02720 0.02901 0.03033 0.03113 0.03257 0.03447 0.03525 0.03615 0.03741 0.03786 0.03875 0.03985 0.04137 0.04220 0.04294 0.04450 0.04508 0.04676 0.04686 0.04804 0.04896 0.05101 0.05181 0.05273 0.05356 0.05412 0.05492 0.05619 0.05707 0.05793 0.05924 0.05972 0.06004 0.06167 0.06297 0.06329 0.06388 0.06531 0.06654 0.06768 0.06837 0.06873 0.06978 0.07006 0.07128 0.07227 0.07419 0.07483 0.07723 0.07855 0.07934 0.08446 0.08689 0.08807 0.08972 0.09146 0.09781 0.10107 0.10888 0.11156 0.36069 0.38491 0.38923 0.40022 0.43790 0.44216 0.45689 0.46092 0.46330 0.47422 0.48004 0.48493 0.48946 0.49363 0.49519 0.50264 0.50426 0.50833 0.50998 0.51176 0.51931 0.54767 0.54954 0.55047 0.55096 0.55360 0.55604 0.58886 -1.73045389e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.41311 3.37911 1.84602 1.86126 1.85170 3.43687 1.82359 1.82347 1.86846 3.40136 3.52839 1.82335 1.87098 3.49663 3.43014 3.30815 3.25863 1.85068 3.35569 1.87248 3.33664 3.55186 3.26043 1.84837 1.85633 3.52351 3.43230 1.85549 1.82386 3.44887 1.86117 1.82336 1.84842 1.85357 3.37233 3.44330 1.86300 1.82312 3.46525 3.54359 3.33008 1.85618 1.85983 1.83213 1.86401 1.84854 1.84580 1.85206 1.84703 1.47762 1.65504 1.77277 2.25364 2.16076 1.85346 1.85706 2.11736 2.18176 1.98877 1.55531 1.69261 1.85448 2.02373 2.10806 1.63215 2.22750 1.50287 1.81625 1.70299 1.93743 1.85641 2.08412 2.16596 1.96410 1.62395 1.71981 1.75154 1.99779 1.80992 1.83301 1.64672 1.91634 1.53850 2.05992 2.13880 1.70438 2.11663 1.85498 1.81755 1.72306 1.75904 1.85970 2.03044 1.66409 2.15908 2.16480 1.52365 2.34336 1.78229 1.66228 2.04933 1.69413 1.80090 1.77486 1.78694 1.80577 2.00955 1.65391 1.81747 2.91241 1.78422 1.78405 1.81432 2.82999 2.98501 2.93372 3.03254 3.22041 3.07018 2.98058 3.11430 3.01040 3.08451 3.02702 3.03002 2.98895 2.89577 3.20266 3.05457 3.08518 3.03899 2.98978 3.09158 3.23806 3.09644 3.26273 3.00876 2.99428 3.01068 3.33310 3.24133 3.32428 3.05993 3.08593 3.36754 3.10372 3.23523 3.08976 3.03029 3.19257 3.32050 3.12209 -1.92484 -0.04335 -0.34207 1.53942 2.63130 -1.77040 -2.64663 -0.26130 1.83584 1.38417 -2.51369 -0.41655 -0.48726 1.89807 -2.28798 1.97351 0.14590 -2.73147 1.72410 0.23944 -1.58817 -0.55786 -2.07696 1.24929 -1.01989 -2.94413 2.98305 1.05881 1.39876 -0.52548 1.68277 -2.75975 -2.13448 -0.29381 -0.49103 1.34964 -1.59879 2.91198 0.29949 -1.47293 2.52712 0.75470 1.71223 -2.67257 -0.32223 1.57616 -1.77471 0.12368 2.97214 -1.52998 0.27931 2.06037 -1.27830 0.50276 -0.16655 -1.84280 2.02216 1.79377 0.11752 -2.30070 -2.85262 -0.94135 1.04871 -2.43966 2.29976 0.12528 -0.19840 -1.74216 2.36654 1.46347 -0.08029 -2.25477 2.36074 -2.06569 -0.00703 1.84972 -1.72265 0.13411 2.90571 0.94863 -1.02941 0.17272 2.22981 -2.06427 -1.85827 0.19882 2.18793 -0.13397 -1.99380 1.72112 -0.13871 -1.22192 2.24038 0.45523 -3.07121 0.39109 -1.39406 -0.64487 2.96780 1.14970 -2.39974 1.21293 -0.60517 -2.31142 -0.49035 -0.46529 1.35578 -1.98291 0.71282 2.57094 0.58065 -3.00682 -1.14869 2.08463 -1.50284 0.35529 -0.02001 1.72798 2.38896 -2.14624 -1.65037 0.09762 -2.11293 -0.30375 2.19387 -2.28015 -0.08402 1.72515 1.08022 -0.96921 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 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0.00014 0.00020 0.00037 0.00047 0.00035 0.00020 0.00008 0.00045 0.00033 0.00075 0.00079 0.00038 -0.00002 -0.00019 -0.00031 0.00004 -0.00012 -0.00025 0.00013 -0.00004 0.00015 -0.00001 -0.00014 -0.00085 -0.00060 -0.00027 -0.00098 -0.00073 0.00062 -0.00011 0.00004 0.00044 -0.00029 -0.00014 0.00019 0.00005 0.00026 0.00012 0.00060 0.00123 0.00121 -0.00049 0.00015 0.00013 -0.00018 0.00045 0.00043 0.00006 0.00029 -0.00100 -0.00077 -0.00009 0.00014 0.00029 -0.00030 0.00002 -0.00056 -0.00025 -0.00083 -0.00049 -0.00088 -0.00017 0.00027 0.00001 -0.00001 -0.00001 0.00011 -0.00000 -0.00000 -0.00003 -0.00011 -0.00028 0.00001 -0.00001 -0.00040 -0.00017 0.00016 0.00020 0.00003 0.00000 0.00001 -0.00014 -0.00007 -0.00017 -0.00002 0.00000 0.00010 -0.00006 0.00002 0.00001 -0.00021 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00011 0.00000 -0.00000 0.00003 0.00002 -0.00010 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00008 0.00013 -0.00010 0.00009 -0.00012 0.00004 0.00007 -0.00003 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-0.00076 -0.00045 0.00066 -0.00017 -0.00001 0.00049 -0.00034 -0.00018 0.00009 0.00001 0.00012 0.00005 0.00044 0.00120 0.00116 -0.00053 0.00023 0.00018 -0.00028 0.00048 0.00043 -0.00014 0.00014 -0.00106 -0.00078 -0.00022 0.00006 0.00036 -0.00023 0.00015 -0.00045 -0.00019 -0.00078 -0.00050 -0.00093 3.41319 3.37958 1.84607 1.86126 1.85166 3.43727 1.82358 1.82346 1.86837 3.40130 3.52742 1.82335 1.87102 3.49603 3.43031 3.30885 3.25851 1.85073 3.35607 1.87249 3.33653 3.55170 3.26030 1.84839 1.85633 3.52294 3.43212 1.85550 1.82386 3.44921 1.86117 1.82337 1.84843 1.85354 3.37236 3.44384 1.86299 1.82311 3.46553 3.54443 3.33002 1.85616 1.85982 1.83212 1.86402 1.84852 1.84583 1.85204 1.84698 1.47768 1.65471 1.77293 2.25341 2.16084 1.85363 1.85717 2.11740 2.18157 1.98931 1.55569 1.69188 1.85448 2.02345 2.10824 1.63224 2.22745 1.50275 1.81629 1.70262 1.93717 1.85643 2.08410 2.16590 1.96449 1.62395 1.71956 1.75158 1.99777 1.80987 1.83301 1.64675 1.91653 1.53835 2.05975 2.13921 1.70447 2.11640 1.85492 1.81751 1.72314 1.75935 1.85969 2.02990 1.66410 2.15896 2.16541 1.52382 2.34369 1.78190 1.66183 2.04975 1.69392 1.80088 1.77479 1.78694 1.80572 2.00989 1.65415 1.81748 2.91251 1.78372 1.78397 1.81433 2.83097 2.98499 2.93326 3.03240 3.22051 3.07006 2.98084 3.11415 3.01089 3.08459 3.02703 3.03005 2.98920 2.89597 3.20290 3.05461 3.08502 3.03936 2.98957 3.09169 3.23783 3.09597 3.26281 3.00897 2.99446 3.01072 3.33323 3.24163 3.32412 3.05976 3.08606 3.36740 3.10330 3.23553 3.08966 3.03003 3.19275 3.32081 3.12210 -1.92462 -0.04329 -0.34166 1.53966 2.63180 -1.77006 -2.64691 -0.26141 1.83608 1.38410 -2.51358 -0.41609 -0.48742 1.89808 -2.28761 1.97322 0.14576 -2.73213 1.72359 0.23895 -1.58852 -0.56029 -2.07919 1.24694 -1.01866 -2.94318 2.98356 1.05904 1.39905 -0.52547 1.68207 -2.76057 -2.13429 -0.29374 -0.49162 1.34893 -1.59907 2.91211 0.29920 -1.47280 2.52677 0.75477 1.71207 -2.67279 -0.32209 1.57624 -1.77443 0.12389 2.97232 -1.52948 0.27910 2.06048 -1.27853 0.50286 -0.16634 -1.84262 2.02208 1.79365 0.11738 -2.30111 -2.85105 -0.93941 1.05122 -2.43998 2.29953 0.12527 -0.19831 -1.74198 2.36694 1.46353 -0.08015 -2.25441 2.36124 -2.06532 -0.00678 1.84984 -1.72217 0.13445 2.90656 0.94947 -1.02892 0.17272 2.22962 -2.06459 -1.85828 0.19862 2.18759 -0.13372 -1.99371 1.72131 -0.13869 -1.22184 2.23965 0.45482 -3.07116 0.39033 -1.39450 -0.64421 2.96763 1.14969 -2.39925 1.21259 -0.60535 -2.31133 -0.49034 -0.46517 1.35583 -1.98246 0.71402 2.57210 0.58011 -3.00659 -1.14851 2.08434 -1.50236 0.35572 -0.02014 1.72812 2.38790 -2.14702 -1.65059 0.09768 -2.11257 -0.30399 2.19401 -2.28059 -0.08420 1.72438 1.07972 -0.97015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001785 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.118603e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 12 13 14 14 15 16 17 17 17 20 20 23 23 23 25 26 26 26 26 27 29 29 32 32 35 35 38 38 31 39 40 42 10 20 12 5 8 18 40 7 9 11 24 32 14 11 42 13 21 37 38 15 16 20 35 18 19 30 21 22 24 25 34 29 27 28 36 41 29 30 31 33 34 36 37 39 41 1.8061 1.7882 0.9769 0.9849 0.9799 1.8187 0.965 0.9649 0.9887 1.7999 1.8671 0.9649 0.9901 1.8503 1.8151 1.7506 1.7244 0.9793 1.7758 0.9909 1.7657 1.8796 1.7253 0.9781 0.9823 1.8646 1.8163 0.9819 0.9651 1.8251 0.9849 0.9649 0.9781 0.9809 1.7846 1.8221 0.9859 0.9648 1.8337 1.8752 1.7622 0.9822 0.9842 0.9695 0.9864 0.9782 0.9768 0.9801 0.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 31 31 31 39 39 40 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 3 13 13 21 9 9 15 18 18 19 2 2 2 15 15 21 24 24 25 27 27 27 28 28 36 25 25 25 27 27 30 8 8 33 16 16 36 12 13 13 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 37 38 38 38 40 39 40 42 40 42 42 8 18 40 18 40 40 9 11 24 11 24 24 11 42 42 13 21 37 21 37 37 15 16 16 19 30 30 15 21 22 21 22 22 25 34 34 28 36 41 36 41 41 27 30 31 30 31 31 33 34 34 36 37 37 35 39 41 41 4 84.6612 94.827 101.5721 129.1243 123.8027 106.1952 106.4019 121.3159 125.0055 113.948 89.1126 96.9792 106.2537 115.9512 120.7831 93.5153 127.6266 86.1079 104.0636 97.5739 111.0066 106.3642 119.4111 124.1006 112.5348 93.0456 98.538 100.3557 114.4652 103.7005 105.024 94.3504 109.7983 88.1497 118.0247 122.5443 97.6539 121.2741 106.2825 104.1377 98.7239 100.7857 106.5532 116.3358 95.3452 123.7061 124.0337 87.2985 134.2646 102.1178 95.2419 117.4178 97.0667 103.1838 101.6918 102.3843 103.4629 115.139 94.7618 104.1334 166.8687 102.2283 102.2183 103.9531 162.1465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 6 6 12 14 14 4 12 6 23 26 17 1 23 26 1 26 1 10 4 6 6 12 14 14 4 12 6 23 26 17 1 23 26 1 26 2 8 9 11 13 15 16 18 21 24 25 27 30 31 34 36 39 41 42 2 8 9 11 13 15 16 18 21 24 25 27 30 31 34 36 39 41 20 32 14 10 38 20 35 17 20 23 29 29 29 29 32 35 38 38 10 20 32 14 10 38 20 35 17 20 23 29 29 29 29 32 35 38 38 9 1 1 8 2 4 1 3 1 1 2 9 8 6 1 2 14 4 3 9 1 1 8 2 4 1 3 1 1 2 9 8 6 1 2 14 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.0898 173.7517 184.5159 175.9081 170.7748 178.4364 172.4835 176.7292 173.4353 173.6071 171.2541 165.9151 183.4987 175.0137 176.7679 174.1212 171.3017 177.1344 185.5273 177.4129 186.9409 172.3892 171.5594 172.4994 190.9725 185.7144 190.4675 175.3212 176.811 192.9458 177.8298 185.3651 177.0305 173.6229 182.9206 190.2504 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 31 31 39 39 40 40 39 39 39 40 40 40 42 42 42 31 31 40 40 42 42 31 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 24 24 7 7 11 11 24 24 7 7 9 9 11 11 11 11 11 42 42 42 5 8 18 3 3 3 13 13 13 37 37 37 3 3 21 21 37 37 3 13 21 9 9 9 16 16 16 9 9 15 15 18 18 18 19 19 19 24 24 24 34 34 34 24 24 25 25 28 28 28 36 36 36 41 41 41 27 27 28 28 41 41 27 27 28 28 36 36 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 10 10 10 10 10 10 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 23 23 20 20 20 20 20 20 40 40 40 20 20 20 20 20 20 20 20 20 38 38 38 38 38 38 37 37 37 20 20 20 20 20 20 35 35 35 35 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 37 2 11 2 11 2 11 25 27 30 25 27 30 25 27 30 13 41 13 41 13 41 4 4 4 19 30 19 30 19 30 33 34 33 34 33 34 2 42 2 42 2 42 15 16 15 16 15 16 25 34 25 34 25 34 15 21 22 15 21 22 1 1 1 2 15 22 2 15 22 2 15 22 39 41 39 41 39 41 35 35 35 2 21 22 2 21 22 36 37 36 37 25 27 31 25 27 31 27 30 31 27 30 31 8 33 8 33 25 30 31 25 30 31 25 30 31 16 37 16 37 16 37 13 39 13 39 13 39 12 -110.2852 -2.4835 -19.5994 88.2022 150.7622 -101.4362 -151.641 -14.9717 105.1857 79.3069 -144.0238 -23.8664 -27.918 108.7513 -131.0913 113.0739 8.3595 -156.502 98.7837 13.719 -90.9953 -31.963 -119.0008 71.5791 -58.4356 -168.6862 170.9162 60.6656 80.1428 -30.1078 96.4157 -158.122 -122.2967 -16.8343 -28.1337 77.3287 -91.6039 166.844 17.1593 -84.3929 144.7933 43.2411 98.1033 -153.1271 -18.4623 90.3073 -101.6835 7.0861 170.2913 -87.6613 16.0032 118.0506 -73.2414 28.806 -9.5424 -105.5845 115.8614 102.7756 6.7336 -131.8206 -163.4429 -53.9354 60.0867 -139.7825 131.7668 7.1779 -11.3676 -99.8184 135.5927 83.8506 -4.6002 -129.189 135.2606 -118.3552 -0.4028 105.9814 -98.7003 7.6839 166.485 54.3525 -58.9806 9.896 127.7584 -118.2741 -106.4708 11.3915 125.359 -7.6759 -114.2361 98.6127 -7.9474 -70.0111 128.3646 26.083 -175.9676 22.408 -79.8736 -36.9481 170.0425 65.8732 -137.4949 69.4957 -34.6736 -132.4344 -28.0949 -26.6591 77.6804 -113.6121 40.8414 147.3041 33.2686 -172.2779 -65.8151 119.4402 -86.1063 20.3565 -1.1465 99.0058 136.8775 -122.9703 -94.5592 5.593 -121.0617 -17.4039 125.6994 -130.6428 -4.8138 98.8441 61.8922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0445712455 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 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0.3828373 0.2586372 0.2173501 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= 487 487 487 487 487 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= 1.47D-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= 486 486 486 486 486 MxSgAt= 42 MxSgA2= 42. 1 8.92426365e-01 9.24555395e-01 -3.00649455e+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 0.001246281 0.000794261 -0.001618108 0.002442618 0.000703512 -0.000488109 0.002204421 -0.000345433 -0.001828495 -0.000080268 0.001197403 -0.001526757 -0.001022494 -0.001642506 -0.000747576 -0.002310005 -0.000438912 -0.001364405 0.000554113 -0.000600872 0.003108809 -0.000046763 -0.000228646 0.000533579 0.000174958 0.000070569 0.000141367 -0.001293069 -0.002457726 0.000130729 -0.000622383 0.001677938 0.002330159 0.000377722 0.001541550 0.001930475 -0.000268339 0.000045090 -0.000696319 0.000562926 0.001861486 0.001715542 0.000890767 -0.003266983 -0.001273403 0.000167606 0.001547142 -0.001042141 -0.001640089 0.002242545 0.001256758 0.001197281 -0.003081235 0.001177877 -0.000267526 0.000771829 -0.003565024 -0.001780318 0.000140569 0.002454955 0.000510634 0.001203998 -0.001656790 0.002372587 -0.001664019 0.000436218 -0.002527391 0.000583646 0.002064907 0.002988080 -0.000081663 0.000881825 -0.000065060 0.001033414 -0.002729874 0.003638004 -0.000760509 -0.000024186 -0.002263739 -0.001237418 0.000980101 -0.001038737 0.002881720 -0.001631993 -0.000352600 0.000867743 0.000960144 -0.000298070 0.000287193 0.000351991 0.000812511 -0.000617714 -0.000511205 -0.002381554 -0.001215451 0.000592039 0.002877416 -0.001731099 0.000608445 0.000050246 0.001585651 0.000532173 0.000998688 0.001936270 0.002443061 -0.003147267 0.000479102 -0.002023810 0.001545100 -0.003180226 -0.001948838 0.000237808 -0.000686020 -0.002491866 -0.001898618 -0.002002802 0.001934681 -0.001728164 -0.000753846 0.000070776 -0.000792574 0.003178052 0.000797471 -0.000024742 -0.000637604 -0.000265182 0.003638004 0.001574965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74316498614 -1070.74316574632 -0.000000760177 -1070.74316574170 0.000000004616 -1070.74316575791 -0.000000016206 -1070.74316575801 -0.000000000099 -1070.74316576 5 1.067088688186e+03 -5.094094000150e+03 1.674767710893e+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) PT73073.700S Tue Nov 5 12:29:36 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 -0.847814 0.412021 0.341455 -0.778226 0.349373 -0.804179 0.330798 0.423532 0.451367 -0.796055 0.396061 -0.780272 0.419860 -0.789917 0.369350 0.419207 -0.701500 0.397239 0.305178 -0.760605 0.413441 0.351116 -0.794876 0.393647 0.387870 -0.780887 0.418604 0.348918 -0.856790 0.436346 0.430508 -0.706882 0.301336 0.421619 -0.742927 0.393689 0.356109 -0.717343 0.385034 0.397130 0.365912 0.441554 -0.00000 -19.12950 -19.12901 -19.12847 -19.12813 -19.12616 -19.12378 -19.11979 -19.11975 -19.11926 -19.11702 -19.11542 -19.11369 -19.11329 -19.11105 -1.02982 -1.02529 -1.02184 -1.01891 -1.01347 -1.01258 -1.01103 -1.00879 -1.00350 -1.00190 -0.99924 -0.99252 -0.99114 -0.98865 -0.54498 -0.54411 -0.54202 -0.53837 -0.53622 -0.53382 -0.53154 -0.52891 -0.52749 -0.52417 -0.52273 -0.51941 -0.51837 -0.51618 -0.44353 -0.44221 -0.42646 -0.42470 -0.41672 -0.41281 -0.40330 -0.40116 -0.39787 -0.38725 -0.38153 -0.37990 -0.37698 -0.36396 -0.33155 -0.32970 -0.32949 -0.32763 -0.32496 -0.32369 -0.32121 -0.32015 -0.31941 -0.31859 -0.31828 -0.31589 -0.31417 -0.31148 -0.00022 0.02581 0.03470 0.04301 0.06164 0.06862 0.07222 0.07476 0.08495 0.09311 0.10283 0.11037 0.11335 0.11407 0.11964 0.12164 0.13140 0.13661 0.13864 0.14559 0.15056 0.15670 0.16195 0.16449 0.17016 0.17196 0.17563 0.17981 0.18472 0.19007 0.19432 0.19624 0.20015 0.20080 0.21028 0.21416 0.22102 0.22300 0.22430 0.22894 0.23020 0.23294 0.23858 0.24640 0.25033 0.25382 0.25766 0.26293 0.26627 0.26751 0.27086 0.27384 0.27587 0.27845 0.28504 0.28738 0.28815 0.29142 0.29253 0.29937 0.30183 0.30488 0.30736 0.31095 0.31578 0.32114 0.32609 0.33920 0.34619 0.36168 0.37719 0.39410 0.41100 0.41616 0.42925 0.43295 0.44969 0.46110 0.47575 0.48403 0.50788 0.51004 0.51842 0.52074 0.52784 0.53130 0.54269 0.55035 0.55191 0.55761 0.56738 0.57439 0.57827 0.57999 0.58927 0.59827 0.60259 0.61556 0.62491 0.63283 0.63496 0.64528 0.65218 0.65581 0.66416 0.67167 0.67706 0.68334 0.69385 0.70133 0.71239 0.74785 0.93878 0.95046 0.95437 0.96335 0.96642 0.97358 0.98199 0.98578 0.99234 0.99483 1.00434 1.00748 1.01749 1.02287 1.02878 1.03716 1.04216 1.05024 1.05255 1.06126 1.06485 1.06643 1.06976 1.08037 1.08344 1.08731 1.08851 1.09333 1.09921 1.10209 1.10468 1.11736 1.12001 1.12192 1.12457 1.13599 1.14199 1.14352 1.15910 1.16576 1.19021 1.20751 1.22917 1.24648 1.25184 1.27618 1.28323 1.28894 1.29497 1.30016 1.30177 1.31195 1.31808 1.32758 1.33198 1.34006 1.34441 1.34783 1.35795 1.37060 1.37714 1.39223 1.39693 1.40616 1.41096 1.41733 1.42646 1.43551 1.44391 1.45747 1.46433 1.47232 1.48078 1.48360 1.50252 1.50371 1.51676 1.53732 1.54139 1.54889 1.55660 1.57022 1.57660 1.58136 1.59716 1.60295 1.61222 1.61526 1.63026 1.63639 1.64747 1.66064 1.67088 1.68033 1.68759 1.68879 1.70340 1.71531 1.72711 1.73583 1.74286 1.75818 1.76866 1.78367 1.78590 1.79043 1.80551 1.82265 1.83756 1.85513 1.85962 1.87123 2.02813 2.03964 2.04375 2.04669 2.05004 2.05555 2.16788 2.20513 2.21277 2.24513 2.25394 2.26274 2.27521 2.30745 2.32038 2.32381 2.32951 2.33951 2.35294 2.35958 2.37415 2.37724 2.40455 2.42955 2.43935 2.45587 2.48102 2.52714 2.53656 2.54033 2.55007 2.56886 2.58274 2.58987 2.64843 2.67121 2.68040 2.69053 2.69737 2.71155 2.72495 2.73027 2.74204 2.74836 2.75352 2.77843 2.79551 2.80071 2.80824 2.82067 2.82782 2.83691 2.84654 2.85370 2.88113 2.89290 3.07170 3.07819 3.08262 3.08564 3.08854 3.09787 3.10038 3.10271 3.10570 3.11307 3.11682 3.11958 3.12574 3.12980 3.13853 3.14368 3.14597 3.15262 3.15441 3.15967 3.16283 3.17218 3.17679 3.17903 3.18201 3.18891 3.19830 3.20482 3.30822 3.30944 3.31381 3.31908 3.32349 3.32698 3.33584 3.34276 3.35337 3.36472 3.36782 3.37500 3.38437 3.39853 3.68001 3.68814 3.69573 3.70682 3.71235 3.71780 3.72941 3.73103 3.74141 3.75423 3.76255 3.76835 3.77925 3.82034 3.90163 3.91506 3.91934 3.92402 3.92719 3.93606 3.93802 3.93980 3.95118 3.95510 3.96115 3.97145 3.98697 4.02768 5.00141 5.01461 5.01730 5.02155 5.02605 5.03257 5.03354 5.03722 5.04407 5.04906 5.05725 5.07682 5.11626 5.19176 5.36871 5.38326 5.39945 5.42653 5.43289 5.44136 5.45153 5.45915 5.47188 5.48018 5.50018 5.51221 5.52463 5.54978 5.65292 5.65501 5.66025 5.66443 5.67000 5.67783 5.70442 5.70700 5.71569 5.74410 5.75943 5.77311 5.78287 5.79409 49.87690 49.89305 49.90751 49.91071 49.91369 49.91735 49.92413 49.92556 49.93315 49.94704 49.95591 49.95803 49.96747 49.98456 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 -0.792162 0.452220 0.348064 -0.763800 0.349953 -0.799442 0.338292 0.403885 0.439738 -0.831428 0.383941 -0.767646 0.412200 -0.787011 0.375401 0.413385 -0.718870 0.407325 0.311170 -0.757057 0.407125 0.350424 -0.790586 0.398109 0.379104 -0.776270 0.409157 0.356733 -0.822848 0.426554 0.406308 -0.710533 0.333243 0.402300 -0.764962 0.405476 0.360067 -0.748140 0.395672 0.382266 0.374563 0.408084 -0.00000 8.03020880e-01 1.27696450e+00 -2.87941766e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0411 3.2457 -7.3187 8.2623 -100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052 -6.3771 9.5989 -3.2218 -16.2511 -4.1829 7.1052 31.1213 22.6061 -52.0205 23.6229 52.7432 -187.0326 13.9845 10.4159 44.5165 11.5775 -3485.4992 -1684.6123 -1143.3212 -98.8731 -99.7318 -221.7652 59.7065 3.1248 80.2155 -901.7914 -653.5289 -469.3708 -42.1503 -29.2170 -36.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7431658 8.87E-9 1.443E-5 1.1386933,-1.5111716,0.3724783,-9.2353228,11.0617611,-3.6902398 C01 [X(H28O14)] 1.2727504 -1.6982498 -2.4622309 -0.000029762 -0.000034045 0.000020095 -0.000021336 -0.000001166 0.000004912 0.000004684 -0.000002660 0.000006400 0.000018326 -0.000008354 0.000051669 0.000003606 0.000004065 -0.000010041 -0.000031721 -0.000010763 -0.000023678 0.000017196 0.000002984 0.000003263 -0.000021891 -0.000000768 -0.000039311 -0.000002878 -0.000008054 0.000018653 0.000021475 -0.000017057 -0.000008411 -0.000012073 0.000036392 0.000024112 0.000005197 -0.000002770 0.000005274 -0.000019129 -0.000007538 0.000001138 0.000005069 -0.000000259 -0.000007910 -0.000004225 0.000009188 0.000005234 0.000010148 0.000002753 -0.000006930 0.000001654 0.000027465 0.000003996 0.000017913 -0.000016786 -0.000005495 -0.000002157 -0.000008496 -0.000007675 0.000001258 -0.000009705 0.000012203 -0.000000520 0.000005638 -0.000014684 0.000006979 0.000003755 -0.000002190 -0.000010285 0.000009700 0.000010791 0.000012957 0.000002852 -0.000003242 -0.000002706 -0.000016600 -0.000000083 -0.000018907 0.000018858 -0.000011033 0.000008186 -0.000019577 0.000006875 0.000009332 -0.000003580 -0.000003042 0.000017132 0.000020693 -0.000021975 -0.000019115 -0.000015400 0.000006735 0.000014854 0.000002442 0.000002423 -0.000006356 -0.000009130 0.000012793 0.000004877 0.000005276 0.000001061 0.000006334 0.000014627 -0.000001358 0.000001343 -0.000004318 0.000018561 0.000003540 -0.000002151 -0.000003454 -0.000002958 -0.000008848 -0.000018281 0.000007757 -0.000011052 -0.000000935 0.000021111 0.000011973 -0.000008301 -0.000033778 0.000025759 -0.000027435 0.000003570 -0.000002087 0.000000070 0.000015300 0.000016744 0.000009210 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:-.5143,-1.2201,-1.043;1.6102,-1.7878,1.0461;4.0019,.1161,-2.4793;-3.1258,-2.2413,-.8196;-3.5006,-3.0836,-1.1046;.5,.2613,3.1422;.72,.0916,4.0662;-2.9227,-2.3377,.1433;1.3015,.6799,2.7389;.685,-1.9083,1.3454;.5574,-1.2041,2.0139;3.3191,.2274,-1.8066;2.4508,.2019,-2.2833;2.7377,1.1604,1.9143;3.0076,.3072,1.5194;2.5853,1.7393,1.1354;-4.2018,.2435,-1.4191;-3.9063,-.6772,-1.2487;-4.2391,.3204,-2.3805;3.2578,-1.2382,.5065;3.3357,-.806,-.375;4.0469,-1.7834,.6113;-2.1411,.4217,2.2669;-1.228,.4425,2.6169;-2.0533,.7542,1.3483;.0245,2.7497,-1.7082;-.7283,2.3148,-1.2434;-.3349,3.5347,-2.1386;-1.7802,1.1781,-.4027;-2.6617,1.0005,-.7977;-1.2711,.3628,-.6142;-2.2682,-2.2974,1.7664;-1.3304,-2.4826,1.6048;-2.2793,-1.3334,1.9751;2.5355,2.6024,-.4619;1.6432,2.712,-.8474;2.9239,1.8617,-.9665;.8435,.311,-2.9009;.3479,-.2789,-2.2953;-1.3619,-1.7015,-1.1081;.5765,1.2099,-2.6252;-.1126,-1.4862,-.184; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF228 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:-.5143,-1.2201,-1.043;1.6102,-1.7878,1.0461;4.0019,.1161,-2.4793;-3.1258,-2.2413,-.8196;-3.5006,-3.0836,-1.1046;.5,.2613,3.1422;.72,.0916,4.0662;-2.9227,-2.3377,.1433;1.3015,.6799,2.7389;.685,-1.9083,1.3454;.5574,-1.2041,2.0139;3.3191,.2274,-1.8066;2.4508,.2019,-2.2833;2.7377,1.1604,1.9143;3.0076,.3072,1.5194;2.5853,1.7393,1.1354;-4.2018,.2435,-1.4191;-3.9062,-.6772,-1.2487;-4.2391,.3204,-2.3805;3.2578,-1.2382,.5065;3.3357,-.806,-.375;4.0469,-1.7834,.6113;-2.1411,.4217,2.2669;-1.228,.4425,2.6169;-2.0533,.7542,1.3483;.0245,2.7497,-1.7082;-.7283,2.3148,-1.2434;-.3349,3.5347,-2.1386;-1.7802,1.1781,-.4027;-2.6617,1.0005,-.7977;-1.2711,.3628,-.6142;-2.2682,-2.2974,1.7664;-1.3304,-2.4825,1.6048;-2.2793,-1.3334,1.9751;2.5355,2.6024,-.4619;1.6432,2.712,-.8474;2.9239,1.8617,-.9665;.8435,.311,-2.9009;.3479,-.2789,-2.2953;-1.3619,-1.7015,-1.1081;.5765,1.2099,-2.6252;-.1126,-1.4862,-.184; Optimization 14H2O CONF228 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/CONF228/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 12 13 14 14 15 16 17 17 17 20 20 23 23 23 25 26 26 26 26 27 29 29 32 32 35 35 38 38 31 39 40 42 10 20 12 5 8 18 40 7 9 11 24 32 14 11 42 13 21 37 38 15 16 20 35 18 19 30 21 22 24 25 34 29 27 28 36 41 29 30 31 33 34 36 37 39 41 1.8061 1.7882 0.9769 0.9849 0.9799 1.8187 0.965 0.9649 0.9887 1.7999 1.8671 0.9649 0.9901 1.8503 1.8151 1.7506 1.7244 0.9793 1.7758 0.9909 1.7657 1.8796 1.7253 0.9781 0.9823 1.8646 1.8163 0.9819 0.9651 1.8251 0.9849 0.9649 0.9781 0.9809 1.7846 1.8221 0.9859 0.9648 1.8337 1.8752 1.7622 0.9822 0.9842 0.9695 0.9864 0.9782 0.9768 0.9801 0.9774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 31 31 31 39 39 40 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 3 13 13 21 9 9 15 18 18 19 2 2 2 15 15 21 24 24 25 27 27 27 28 28 36 25 25 25 27 27 30 8 8 33 16 16 36 12 13 13 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 37 38 38 38 40 39 40 42 40 42 42 8 18 40 18 40 40 9 11 24 11 24 24 11 42 42 13 21 37 21 37 37 15 16 16 19 30 30 15 21 22 21 22 22 25 34 34 28 36 41 36 41 41 27 30 31 30 31 31 33 34 34 36 37 37 35 39 41 41 4 84.6612 94.827 101.5721 129.1243 123.8027 106.1952 106.4019 121.3159 125.0055 113.948 89.1126 96.9792 106.2537 115.9512 120.7831 93.5153 127.6266 86.1079 104.0636 97.5739 111.0066 106.3642 119.4111 124.1006 112.5348 93.0456 98.538 100.3557 114.4652 103.7005 105.024 94.3504 109.7983 88.1497 118.0247 122.5443 97.6539 121.2741 106.2825 104.1377 98.7239 100.7857 106.5532 116.3358 95.3452 123.7061 124.0337 87.2985 134.2646 102.1178 95.2419 117.4178 97.0667 103.1838 101.6918 102.3843 103.4629 115.139 94.7618 104.1334 166.8687 102.2283 102.2183 103.9531 162.1465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 4 6 6 12 14 14 4 12 6 23 26 17 1 23 26 1 26 1 10 4 6 6 12 14 14 4 12 6 23 26 17 1 23 26 1 26 1 2 8 9 11 13 15 16 18 21 24 25 27 30 31 34 36 39 41 42 2 8 9 11 13 15 16 18 21 24 25 27 30 31 34 36 39 41 42 20 32 14 10 38 20 35 17 20 23 29 29 29 29 32 35 38 38 10 20 32 14 10 38 20 35 17 20 23 29 29 29 29 32 35 38 38 10 9 1 1 8 2 4 1 3 1 1 2 9 8 6 1 2 14 4 3 9 1 1 8 2 4 1 3 1 1 2 9 8 6 1 2 14 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.0898 173.7517 184.5159 175.9081 170.7748 178.4364 172.4835 176.7292 173.4353 173.6071 171.2541 165.9151 183.4987 175.0137 176.7679 174.1212 171.3017 177.1344 185.5273 177.4129 186.9409 172.3892 171.5594 172.4994 190.9725 185.7144 190.4675 175.3212 176.811 192.9458 177.8298 185.3651 177.0305 173.6229 182.9206 190.2504 178.8828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 31 31 39 39 40 40 39 39 39 40 40 40 42 42 42 31 31 40 40 42 42 31 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 24 24 7 7 11 11 24 24 7 7 9 9 11 11 11 11 11 42 42 42 5 8 18 3 3 3 13 13 13 37 37 37 3 3 21 21 37 37 3 13 21 9 9 9 16 16 16 9 9 15 15 18 18 18 19 19 19 24 24 24 34 34 34 24 24 25 25 28 28 28 36 36 36 41 41 41 27 27 28 28 41 41 27 27 28 28 36 36 16 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 10 10 10 10 10 10 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 23 23 20 20 20 20 20 20 40 40 40 20 20 20 20 20 20 20 20 20 38 38 38 38 38 38 37 37 37 20 20 20 20 20 20 35 35 35 35 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 37 37 2 11 2 11 2 11 25 27 30 25 27 30 25 27 30 13 41 13 41 13 41 4 4 4 19 30 19 30 19 30 33 34 33 34 33 34 2 42 2 42 2 42 15 16 15 16 15 16 25 34 25 34 25 34 15 21 22 15 21 22 1 1 1 2 15 22 2 15 22 2 15 22 39 41 39 41 39 41 35 35 35 2 21 22 2 21 22 36 37 36 37 25 27 31 25 27 31 27 30 31 27 30 31 8 33 8 33 25 30 31 25 30 31 25 30 31 16 37 16 37 16 37 13 39 13 39 13 39 12 12 -110.2852 -2.4835 -19.5994 88.2022 150.7622 -101.4362 -151.641 -14.9717 105.1857 79.3069 -144.0238 -23.8664 -27.918 108.7513 -131.0913 113.0739 8.3595 -156.502 98.7837 13.719 -90.9953 -31.963 -119.0008 71.5791 -58.4356 -168.6862 170.9162 60.6656 80.1428 -30.1078 96.4157 -158.122 -122.2967 -16.8343 -28.1337 77.3287 -91.6039 166.844 17.1593 -84.3929 144.7933 43.2411 98.1033 -153.1271 -18.4623 90.3073 -101.6835 7.0861 170.2913 -87.6613 16.0032 118.0506 -73.2414 28.806 -9.5424 -105.5845 115.8614 102.7756 6.7336 -131.8206 -163.4429 -53.9354 60.0867 -139.7825 131.7668 7.1779 -11.3676 -99.8184 135.5927 83.8506 -4.6002 -129.189 135.2606 -118.3552 -0.4028 105.9814 -98.7003 7.6839 166.485 54.3525 -58.9806 9.896 127.7584 -118.2741 -106.4708 11.3915 125.359 -7.6759 -114.2361 98.6127 -7.9474 -70.0111 128.3646 26.083 -175.9676 22.408 -79.8736 -36.9481 170.0425 65.8732 -137.4949 69.4957 -34.6736 -132.4344 -28.0949 -26.6591 77.6804 -113.6121 40.8414 147.3041 33.2686 -172.2779 -65.8151 119.4402 -86.1063 20.3565 -1.1465 99.0058 136.8775 -122.9703 -94.5592 5.593 -121.0617 -17.4039 125.6994 -130.6428 -4.8138 98.8441 61.8922 -55.5317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00022 0.00037 0.00051 0.00059 0.00077 0.00093 0.00098 0.00106 0.00115 0.00123 0.00169 0.00205 0.00220 0.00253 0.00278 0.00303 0.00323 0.00329 0.00347 0.00356 0.00383 0.00391 0.00413 0.00456 0.00463 0.00499 0.00531 0.00545 0.00591 0.00594 0.00626 0.00648 0.00663 0.00725 0.00745 0.00761 0.00805 0.00818 0.00845 0.00864 0.00876 0.00908 0.00914 0.00941 0.00966 0.00986 0.01008 0.01028 0.01066 0.01095 0.01103 0.01139 0.01143 0.01188 0.01216 0.01219 0.01250 0.01284 0.01313 0.01337 0.01391 0.01438 0.01455 0.01550 0.01656 0.01687 0.01718 0.01758 0.01789 0.01845 0.01893 0.01921 0.01968 0.01998 0.02026 0.02609 0.03233 0.03589 0.03930 0.04108 0.04274 0.04427 0.04497 0.04658 0.04802 0.04924 0.05048 0.05094 0.05311 0.05637 0.05874 0.30151 0.31937 0.32018 0.34554 0.38205 0.40683 0.41235 0.41888 0.42621 0.42839 0.43233 0.43906 0.44429 0.45053 0.45344 0.45648 0.46224 0.46456 0.46672 0.47077 0.47434 0.50326 0.52615 0.52762 0.52764 0.52799 0.52825 0.52870 Angle between quadratic step and forces= 72.27 degrees. 1 2 3 0.00221199 0.00001246 0.00000000 0.00000936 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.41311 3.37911 1.84602 1.86126 1.85170 3.43687 1.82359 1.82347 1.86846 3.40136 3.52839 1.82335 1.87098 3.49663 3.43014 3.30815 3.25863 1.85068 3.35569 1.87248 3.33664 3.55186 3.26043 1.84837 1.85633 3.52351 3.43230 1.85549 1.82386 3.44887 1.86117 1.82336 1.84842 1.85357 3.37233 3.44330 1.86300 1.82312 3.46525 3.54359 3.33008 1.85618 1.85983 1.83213 1.86401 1.84854 1.84580 1.85206 1.84703 1.47762 1.65504 1.77277 2.25364 2.16076 1.85346 1.85706 2.11736 2.18176 1.98877 1.55531 1.69261 1.85448 2.02373 2.10806 1.63215 2.22750 1.50287 1.81625 1.70299 1.93743 1.85641 2.08412 2.16596 1.96410 1.62395 1.71981 1.75154 1.99779 1.80992 1.83301 1.64672 1.91634 1.53850 2.05992 2.13880 1.70438 2.11663 1.85498 1.81755 1.72306 1.75904 1.85970 2.03044 1.66409 2.15908 2.16480 1.52365 2.34336 1.78229 1.66228 2.04933 1.69413 1.80090 1.77486 1.78694 1.80577 2.00955 1.65391 1.81747 2.91241 1.78422 1.78405 1.81432 2.82999 2.98501 2.93372 3.03254 3.22041 3.07018 2.98058 3.11430 3.01040 3.08451 3.02702 3.03002 2.98895 2.89577 3.20266 3.05457 3.08518 3.03899 2.98978 3.09158 3.23806 3.09644 3.26273 3.00876 2.99428 3.01068 3.33310 3.24133 3.32428 3.05993 3.08593 3.36754 3.10372 3.23523 3.08976 3.03029 3.19257 3.32050 3.12209 -1.92484 -0.04335 -0.34207 1.53942 2.63130 -1.77040 -2.64663 -0.26130 1.83584 1.38417 -2.51369 -0.41655 -0.48726 1.89807 -2.28798 1.97351 0.14590 -2.73147 1.72410 0.23944 -1.58817 -0.55786 -2.07696 1.24929 -1.01989 -2.94413 2.98305 1.05881 1.39876 -0.52548 1.68277 -2.75975 -2.13448 -0.29381 -0.49103 1.34964 -1.59879 2.91198 0.29949 -1.47293 2.52712 0.75470 1.71223 -2.67257 -0.32223 1.57616 -1.77471 0.12368 2.97214 -1.52998 0.27931 2.06037 -1.27830 0.50276 -0.16655 -1.84280 2.02216 1.79377 0.11752 -2.30070 -2.85262 -0.94135 1.04871 -2.43966 2.29976 0.12528 -0.19840 -1.74216 2.36654 1.46347 -0.08029 -2.25477 2.36074 -2.06569 -0.00703 1.84972 -1.72265 0.13411 2.90571 0.94863 -1.02941 0.17272 2.22981 -2.06427 -1.85827 0.19882 2.18793 -0.13397 -1.99380 1.72112 -0.13871 -1.22192 2.24038 0.45523 -3.07121 0.39109 -1.39406 -0.64487 2.96780 1.14970 -2.39974 1.21293 -0.60517 -2.31142 -0.49035 -0.46529 1.35578 -1.98291 0.71282 2.57094 0.58065 -3.00682 -1.14869 2.08463 -1.50284 0.35529 -0.02001 1.72798 2.38896 -2.14624 -1.65037 0.09762 -2.11293 -0.30375 2.19387 -2.28015 -0.08402 1.72515 1.08022 -0.96921 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00090 -0.00190 0.00395 0.00184 -0.00441 -0.00023 -0.00158 0.00090 -0.00002 0.00000 -0.00003 0.00008 0.00007 -0.00076 0.00011 -0.00009 -0.00032 0.00021 -0.00006 0.00018 -0.00021 0.00064 -0.00005 -0.00030 -0.00004 0.00002 -0.00042 -0.00010 0.00134 -0.00026 -0.00103 -0.00011 -0.00012 -0.00041 0.00082 0.00009 -0.00164 -0.00028 0.00058 0.00121 -0.00010 0.00271 0.00018 -0.00125 -0.00170 -0.00055 -0.00045 -0.00028 -0.00107 -0.00010 0.00060 0.00041 -0.00005 0.00025 -0.00036 0.00016 0.00002 0.00261 -0.00014 -0.00146 -0.00005 -0.00008 0.00012 0.00027 -0.00013 0.00106 0.00016 -0.00007 -0.00022 0.00058 0.00031 0.00155 0.00020 -0.00050 0.00053 -0.00038 -0.00016 0.00019 -0.00087 0.00019 0.00077 -0.00024 -0.00019 -0.00021 -0.00144 -0.00034 -0.00003 0.00182 -0.00038 -0.00254 0.00187 -0.00011 -0.00031 -0.00020 0.00017 0.00008 0.00127 0.00119 0.00044 0.00035 0.00159 0.00150 -0.00190 0.00068 -0.00161 -0.00187 0.00070 -0.00158 -0.00188 0.00070 -0.00158 -0.00133 -0.00151 -0.00204 -0.00223 -0.00066 -0.00085 -0.00811 -0.00718 -0.00849 0.00322 0.00300 -0.00326 -0.00348 -0.00396 -0.00418 -0.00267 -0.00322 0.00368 0.00313 -0.00110 -0.00165 0.00084 0.00073 0.00033 0.00022 0.00032 0.00021 -0.00201 -0.00202 -0.00025 -0.00026 -0.00010 -0.00011 0.00170 0.00242 -0.00014 0.00058 -0.00007 0.00065 0.00020 0.00071 -0.00096 -0.00060 -0.00009 -0.00176 0.00543 0.00680 0.01085 -0.00054 -0.00005 0.00128 -0.00029 0.00020 0.00153 -0.00020 0.00029 0.00162 0.00102 0.00098 0.00074 0.00070 0.00061 0.00057 0.00313 0.00315 0.00292 -0.00001 -0.00012 -0.00098 -0.00065 -0.00077 -0.00162 0.00100 0.00071 0.00087 0.00059 0.00545 0.00191 0.00413 0.00595 0.00241 0.00463 0.00111 -0.00083 -0.00019 0.00127 -0.00068 -0.00003 -0.00024 -0.00079 -0.00029 -0.00083 0.00037 0.00314 0.00196 -0.00087 0.00191 0.00072 -0.00090 0.00187 0.00069 -0.00031 0.00010 -0.00165 -0.00125 0.00005 0.00045 0.00129 0.00089 0.00107 0.00067 -0.00033 -0.00073 -0.00311 -0.00387 -0.00050 0.00086 0.00014 -0.00001 -0.00009 0.00102 -0.00000 -0.00001 -0.00018 -0.00010 -0.00305 0.00003 -0.00004 -0.00189 -0.00014 0.00109 0.00070 0.00014 0.00036 0.00007 -0.00057 -0.00087 -0.00070 -0.00002 0.00003 0.00036 -0.00060 -0.00000 0.00003 -0.00008 0.00006 0.00001 0.00002 -0.00007 0.00007 0.00168 0.00005 -0.00002 0.00025 0.00080 -0.00058 0.00004 0.00004 0.00003 0.00002 0.00000 0.00005 -0.00004 -0.00002 -0.00054 -0.00027 -0.00032 -0.00008 0.00006 0.00024 0.00036 0.00088 -0.00191 0.00395 0.00184 -0.00441 -0.00023 -0.00158 0.00090 -0.00002 0.00000 -0.00003 0.00008 0.00007 -0.00076 0.00011 -0.00009 -0.00032 0.00021 -0.00006 0.00018 -0.00021 0.00064 -0.00005 -0.00030 -0.00004 0.00002 -0.00042 -0.00010 0.00134 -0.00026 -0.00103 -0.00011 -0.00012 -0.00040 0.00082 0.00009 -0.00164 -0.00028 0.00058 0.00121 -0.00010 0.00271 0.00018 -0.00124 -0.00171 -0.00055 -0.00045 -0.00028 -0.00107 -0.00010 0.00060 0.00042 -0.00005 0.00025 -0.00036 0.00016 0.00002 0.00260 -0.00014 -0.00146 -0.00005 -0.00008 0.00012 0.00027 -0.00013 0.00106 0.00016 -0.00008 -0.00022 0.00058 0.00031 0.00155 0.00020 -0.00050 0.00053 -0.00038 -0.00016 0.00019 -0.00087 0.00019 0.00077 -0.00023 -0.00019 -0.00021 -0.00144 -0.00034 -0.00003 0.00181 -0.00038 -0.00255 0.00187 -0.00011 -0.00031 -0.00020 0.00017 0.00008 0.00128 0.00119 0.00044 0.00035 0.00159 0.00150 -0.00190 0.00068 -0.00161 -0.00188 0.00069 -0.00159 -0.00188 0.00070 -0.00158 -0.00133 -0.00151 -0.00204 -0.00223 -0.00066 -0.00085 -0.00811 -0.00719 -0.00849 0.00322 0.00300 -0.00327 -0.00348 -0.00395 -0.00417 -0.00268 -0.00322 0.00368 0.00314 -0.00110 -0.00165 0.00084 0.00073 0.00033 0.00022 0.00032 0.00021 -0.00201 -0.00202 -0.00025 -0.00026 -0.00010 -0.00011 0.00170 0.00242 -0.00014 0.00058 -0.00007 0.00065 0.00020 0.00071 -0.00096 -0.00060 -0.00009 -0.00176 0.00544 0.00681 0.01085 -0.00054 -0.00005 0.00128 -0.00029 0.00020 0.00153 -0.00020 0.00029 0.00162 0.00102 0.00098 0.00074 0.00070 0.00061 0.00057 0.00313 0.00315 0.00292 -0.00001 -0.00012 -0.00098 -0.00065 -0.00077 -0.00162 0.00100 0.00071 0.00087 0.00059 0.00545 0.00192 0.00413 0.00595 0.00241 0.00463 0.00111 -0.00084 -0.00019 0.00127 -0.00068 -0.00004 -0.00024 -0.00078 -0.00029 -0.00083 0.00037 0.00314 0.00196 -0.00087 0.00190 0.00072 -0.00090 0.00187 0.00069 -0.00031 0.00010 -0.00165 -0.00125 0.00005 0.00045 0.00129 0.00089 0.00107 0.00067 -0.00033 -0.00073 -0.00311 -0.00387 3.41260 3.37998 1.84616 1.86125 1.85161 3.43790 1.82358 1.82346 1.86828 3.40126 3.52534 1.82338 1.87094 3.49474 3.42999 3.30924 3.25933 1.85082 3.35605 1.87255 3.33607 3.55099 3.25973 1.84835 1.85635 3.52387 3.43171 1.85549 1.82388 3.44879 1.86123 1.82336 1.84844 1.85350 3.37239 3.44498 1.86305 1.82310 3.46549 3.54439 3.32949 1.85622 1.85987 1.83217 1.86402 1.84854 1.84586 1.85202 1.84701 1.47707 1.65478 1.77245 2.25356 2.16083 1.85369 1.85743 2.11824 2.17985 1.99271 1.55715 1.68820 1.85425 2.02215 2.10896 1.63213 2.22751 1.50284 1.81633 1.70305 1.93667 1.85651 2.08403 2.16565 1.96431 1.62389 1.71999 1.75132 1.99843 1.80987 1.83272 1.64668 1.91636 1.53808 2.05982 2.14014 1.70413 2.11560 1.85487 1.81743 1.72265 1.75986 1.85980 2.02880 1.66380 2.15966 2.16600 1.52354 2.34607 1.78247 1.66104 2.04762 1.69358 1.80045 1.77457 1.78587 1.80567 2.01016 1.65432 1.81742 2.91266 1.78386 1.78420 1.81434 2.83259 2.98487 2.93226 3.03249 3.22033 3.07029 2.98086 3.11417 3.01147 3.08467 3.02694 3.02979 2.98953 2.89608 3.20421 3.05477 3.08468 3.03952 2.98940 3.09142 3.23825 3.09557 3.26292 3.00953 2.99404 3.01049 3.33289 3.23989 3.32394 3.05990 3.08775 3.36716 3.10117 3.23710 3.08966 3.02998 3.19236 3.32067 3.12217 -1.92356 -0.04216 -0.34164 1.53977 2.63289 -1.76889 -2.64853 -0.26063 1.83423 1.38229 -2.51299 -0.41814 -0.48914 1.89877 -2.28956 1.97218 0.14439 -2.73352 1.72187 0.23878 -1.58901 -0.56597 -2.08414 1.24080 -1.01668 -2.94113 2.97978 1.05533 1.39480 -0.52965 1.68009 -2.76297 -2.13080 -0.29068 -0.49213 1.34799 -1.59795 2.91270 0.29981 -1.47272 2.52744 0.75491 1.71022 -2.67459 -0.32248 1.57590 -1.77481 0.12356 2.97384 -1.52756 0.27917 2.06095 -1.27837 0.50341 -0.16635 -1.84209 2.02120 1.79317 0.11743 -2.30246 -2.84718 -0.93454 1.05956 -2.44021 2.29971 0.12655 -0.19869 -1.74196 2.36807 1.46327 -0.08000 -2.25316 2.36176 -2.06471 -0.00629 1.85042 -1.72204 0.13468 2.90884 0.95177 -1.02648 0.17271 2.22968 -2.06525 -1.85892 0.19805 2.18631 -0.13297 -1.99308 1.72199 -0.13812 -1.21647 2.24230 0.45936 -3.06527 0.39351 -1.38943 -0.64376 2.96697 1.14951 -2.39847 1.21225 -0.60521 -2.31166 -0.49113 -0.46558 1.35495 -1.98254 0.71596 2.57290 0.57978 -3.00491 -1.14797 2.08372 -1.50097 0.35598 -0.02031 1.72808 2.38731 -2.14748 -1.65032 0.09807 -2.11164 -0.30287 2.19494 -2.27948 -0.08435 1.72442 1.07711 -0.97308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.018940 0.002222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.874367e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1281.5253128871 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) -0.0446590508 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.033195 0.000000 4.923948 4.666275 0.000000 2.812960 5.110455 7.688785 0.000000 3.520530 5.694291 8.271399 0.964939 0.000000 4.554040 3.134424 6.624671 5.925008 6.725201 0.000000 5.417401 3.666790 7.322279 6.641119 7.391401 0.964877 0.000000 2.907936 4.654512 7.800576 0.988746 1.564460 5.240507 5.878795 0.000000 4.605377 3.008294 5.902525 6.387267 7.210807 0.990082 1.563974 5.803969 0.000000 2.759779 0.979878 5.452467 4.395494 4.990247 2.823109 3.376957 3.826817 3.003437 0.000000 3.239384 1.544551 5.813549 4.761397 5.452048 1.850336 2.432547 4.110375 2.151432 0.979337 0.000000 4.168165 3.888356 0.965002 6.971802 7.613395 5.695527 6.423668 7.024315 4.993660 4.629816 4.926735 0.000000 3.514610 3.968686 1.565843 6.261840 6.899495 5.765832 6.582071 6.419616 5.174077 4.553979 4.901827 0.990876 0.000000 4.998764 3.273594 4.689610 7.309339 8.126554 2.706182 3.137539 6.885653 1.724394 3.735545 3.217845 3.879844 4.315101 0.000000 4.615435 2.562291 4.124968 7.041618 7.793506 2.987193 3.430076 6.637505 2.129936 3.214526 2.920933 3.341529 3.844677 0.978116 0.000000 4.807403 3.660453 4.208096 7.230782 8.081815 3.249624 3.844946 6.924106 2.311176 4.118318 3.680744 3.388177 3.750858 0.982326 1.541691 0.000000 3.985108 6.631956 8.272921 2.773374 3.414753 6.550798 7.371315 3.277133 6.911236 6.012780 6.044126 7.530873 6.708586 7.752947 7.785483 7.404530 0.000000 3.441253 6.077081 8.042579 1.799923 2.444640 6.290945 7.088153 2.379516 6.697967 5.415205 5.553978 7.303091 6.500388 7.584377 7.512139 7.325518 0.981884 0.000000 4.246889 7.099325 8.244152 3.199728 3.709558 7.277546 8.136653 3.894545 7.552141 6.564755 6.681430 7.580520 6.691635 8.235633 8.229423 7.806833 0.965143 1.544962 0.000000 4.078008 1.818715 3.362046 6.596630 7.188662 4.098823 4.569440 6.287983 3.534006 2.787864 3.092801 2.739028 3.241638 2.829349 1.864563 3.116583 7.845297 7.397221 8.183349 0.000000 3.929441 2.441507 2.392130 6.633964 7.242567 4.642331 5.231843 6.463891 4.005272 3.346867 3.685739 1.765673 2.332479 3.076545 2.221659 3.053389 7.681508 7.295612 7.916340 0.984888 0.000000 4.884548 2.475228 3.627945 7.328407 7.848537 4.813212 5.149821 7.007240 4.258149 3.443449 3.805235 3.227860 3.855844 3.475311 2.505096 3.849755 8.733387 8.242337 9.057298 0.964879 1.560088 0.000000 4.037020 4.521575 7.769005 4.193803 5.049997 2.787033 3.395991 3.568593 3.484393 3.776933 3.160621 6.815076 6.468236 4.947000 5.203930 5.035388 4.226681 4.084453 5.099984 5.916281 6.203467 6.774645 0.000000 4.082671 3.936570 7.309571 4.755436 5.607810 1.815150 2.453253 4.089017 2.543501 3.286711 2.502509 6.347379 6.132091 4.090901 4.377497 4.291530 5.017210 4.834208 5.835687 5.234518 5.597994 6.066444 0.978144 0.000000 3.461829 4.469188 7.191878 3.850071 4.779102 3.159166 3.939201 3.430340 3.632294 3.819271 3.330705 6.252435 5.812014 4.841331 5.083406 4.746765 3.540537 3.496661 4.343916 5.734549 5.868985 6.647909 0.980869 1.545173 0.000000 4.061058 5.539788 4.832180 5.968627 6.842371 5.472197 6.394785 6.163982 5.068662 5.608743 5.456288 4.150389 3.564874 4.796818 5.028133 3.957852 4.921990 5.235021 4.952937 5.591248 5.038281 6.489105 5.090292 5.059476 4.200178 0.000000 3.547048 5.247965 5.360645 5.165867 6.070246 4.995869 5.935621 5.327593 4.759291 5.151093 4.964444 4.588631 3.956245 4.828652 5.061606 4.119368 4.048010 4.364809 4.194821 5.619090 5.197044 6.560270 4.231051 4.319318 3.302688 0.985856 0.000000 4.882782 6.500398 5.532700 6.549249 7.409054 6.268961 7.174128 6.810939 5.883694 6.542619 6.363725 4.939647 4.346065 5.612834 5.913575 4.740261 5.128654 5.593508 5.062965 6.533353 5.951935 7.419203 5.688791 5.742342 4.779455 0.964752 1.563525 0.000000 2.786341 4.731783 6.234807 3.698247 4.649153 4.313447 5.234717 3.736799 4.428759 4.319559 4.120568 5.373747 4.731842 5.077330 5.232125 4.662358 2.787625 2.945854 3.270120 5.660891 5.487210 6.614623 2.798032 3.156517 1.822116 2.726033 1.762200 3.264417 0.000000 3.098831 5.424379 6.929246 3.274963 4.180662 5.105524 5.993379 3.478050 5.321423 4.924936 4.809251 6.114403 5.383532 6.044357 6.163682 5.640392 1.825065 2.137013 2.335724 6.461701 6.277874 7.398760 3.161974 3.745219 2.244180 3.332350 2.379969 3.692537 0.982248 0.000000 1.806138 3.960214 5.598557 3.203739 4.133901 4.154232 5.093559 3.254846 4.238105 3.581091 3.564503 4.744421 4.082113 4.806159 4.781419 4.452763 3.041600 2.903179 3.454099 4.932491 4.758738 5.864195 3.010207 3.232356 2.148579 2.927884 2.121482 3.641648 0.984181 1.540905 0.000000 3.482709 3.977506 7.947703 2.725086 3.221726 4.012802 4.463847 1.750600 4.748931 3.008293 3.039819 7.096398 6.701894 6.085794 5.888832 6.344222 4.510272 3.794620 5.285257 5.765908 6.181739 6.440452 2.767702 3.051612 3.087543 6.542357 5.718585 7.280179 4.125759 4.195929 3.706516 0.000000 3.044696 3.072733 7.201824 3.026454 3.523022 3.639038 4.109643 2.166209 4.267748 2.111521 2.316333 6.371707 6.051473 5.469525 5.158229 5.777235 4.982012 4.246977 5.674460 4.879095 5.338785 5.512807 3.087168 3.096903 3.326358 6.339380 5.611483 7.156254 4.199079 4.435798 3.608793 0.969523 0.000000 3.498137 4.024640 7.835638 3.058015 3.746925 3.410224 3.924189 2.185920 4.178338 3.084480 2.839912 6.933943 6.547129 5.602920 5.554275 5.814685 4.207557 3.670240 5.054419 5.729316 6.109810 6.487202 1.784558 2.161231 2.191320 5.962054 5.106226 6.663536 3.494354 3.644468 3.255506 0.986391 1.535656 0.000000 4.924525 4.733286 3.521599 7.459275 8.317364 4.755427 5.486742 7.386629 3.932445 5.199792 4.953045 2.839465 3.014386 2.786849 3.068657 1.816297 7.202225 7.271267 7.401617 4.026096 3.502134 4.761422 5.837228 5.320556 5.267830 2.807168 3.368347 3.452499 4.545048 5.448908 4.419172 7.214520 6.713648 6.679251 0.000000 4.489453 4.882108 3.868521 6.876085 7.753355 4.819792 5.644723 6.879542 4.136183 5.203342 4.970200 3.146744 3.002396 3.351479 3.639628 2.401119 6.370590 6.514940 6.532355 4.477081 3.932479 5.302322 5.409800 5.039441 4.724236 1.833729 2.436896 2.501353 3.777609 4.632977 3.750499 6.872096 6.468322 6.302261 0.978206 0.000000 4.617885 4.369750 2.549073 7.311345 8.108590 5.031673 5.772182 7.283426 4.214066 4.956873 4.886953 1.879564 2.170828 2.970686 2.933098 2.132496 7.321137 7.292237 7.462157 3.448206 2.763292 4.127561 6.179232 5.665033 5.599733 3.121757 3.690596 3.846148 4.786811 5.654182 4.468609 7.191970 6.601688 6.777527 0.976758 1.541932 0.000000 2.764083 4.535668 3.192412 5.157730 5.798417 6.053109 6.971709 5.519654 5.670377 4.793987 5.151081 2.707994 1.725346 5.243611 4.921673 4.622326 5.258815 5.125084 5.109174 4.454190 3.720114 5.194635 5.968825 5.895301 5.161727 2.835521 3.038589 3.515955 3.725137 4.145537 3.114978 6.186332 5.729847 6.019306 3.749939 3.259030 3.236490 0.000000 1.788150 3.877523 3.679970 4.253855 4.908632 5.466365 6.383131 4.569585 5.212595 4.002908 4.412394 3.053429 2.157235 5.050042 4.687153 4.566047 4.662597 4.399015 4.626727 4.151866 3.590610 4.939079 5.243989 5.208923 4.484203 3.101846 2.998640 3.877455 3.198936 3.596832 2.420457 5.235961 4.783587 5.123496 4.055730 3.566509 3.603320 0.980066 0.000000 0.976871 3.671723 5.827042 1.867143 2.546451 5.038272 5.858593 2.099204 5.250087 3.201902 3.698397 5.110775 4.420453 5.842196 5.480013 5.696686 3.456107 2.746389 3.739681 4.915593 4.838051 5.676107 4.062735 4.299999 3.541450 4.700508 4.068168 5.434582 2.994041 3.014391 2.124463 3.072360 2.823254 3.237818 5.842138 5.345798 5.575308 3.482541 2.521156 0.000000 3.098163 4.851154 3.598792 5.373906 6.113071 5.845435 6.785772 5.700348 5.438751 5.049892 5.229718 3.026116 2.155443 5.027926 4.889090 4.296255 5.022014 5.054806 4.903172 4.794839 4.091542 5.610594 5.651526 5.596849 4.786662 1.875189 2.198335 2.544033 3.239537 3.724214 2.859239 6.299215 5.929872 5.982255 3.233664 2.560226 2.947317 0.977405 1.542016 3.812506 0.000000 0.984935 2.138259 4.976506 3.170774 3.857157 3.806892 4.609429 2.954396 3.903131 1.775755 2.315000 4.164852 3.718589 4.419400 3.981600 4.407174 4.608577 4.022427 5.011636 3.449320 3.519958 4.245278 3.709702 3.578922 3.336640 4.503871 3.993611 5.392605 3.150708 3.613667 2.223948 3.018041 2.382259 3.062614 4.879199 4.598740 4.587052 3.395027 2.475323 1.568784 3.701870 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:-.8146,.4977,-1.4001;.9931,-1.9372,-1.4632;3.936,1.6435,-2.0035;-3.615,.2711,-1.5386;-4.2076,.2259,-2.2987;.4576,-2.7639,1.5124;.5918,-3.6943,1.73;-3.477,-.6602,-1.2364;1.3574,-2.3511,1.4941;.0638,-2.1114,-1.2059;.1245,-2.3888,-.2686;3.2943,1.197,-1.4378;2.4701,1.7464,-1.4628;2.8951,-1.635,1.1839;2.9196,-1.6872,.2075;2.9392,-.6708,1.3666;-3.9116,2.0283,.5865;-3.8989,1.4394,-.1991;-3.8964,2.9242,.2278;2.7445,-1.4789,-1.6371;2.9699,-.5212,-1.6829;3.3398,-1.9265,-2.2504;-1.9981,-1.5042,1.8998;-1.1285,-1.9496,1.8527;-1.7908,-.5574,1.7492;.8639,2.6928,1.5758;.0043,2.2107,1.596;.7588,3.466,2.1432;-1.355,1.1418,1.2563;-2.2381,1.5559,1.1408;-1.096,.9051,.3368;-2.8875,-2.1926,-.6291;-2.0383,-2.273,-1.0899;-2.6269,-1.9677,.2953;3.1878,1.1281,1.3989;2.3768,1.6573,1.5368;3.3614,1.2031,.4406;.9815,2.5937,-1.2556;.3191,1.8801,-1.3677;-1.7625,.4832,-1.6358;.9765,2.771,-.2944;-.5323,-.444,-1.339; 0.3828373 0.2586372 0.2173501 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= 1.47D-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= 486 486 486 486 486 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74316575802 -1070.74316576 1 1.067088709955e+03 -5.094093989774e+03 1.674767678748e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. 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= 6.08D+01 1.26D+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= 1.78D+00 1.26D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.02D-02 1.39D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.67D-05 4.55D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.48D-08 1.85D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.09D-10 7.10D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.12D-14 2.17D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.02D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.716 -1.097 159.355 -0.135 1.784 153.315 146.368 -1.137 148.057 -1.049 1.908 142.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15179.300S Tue Nov 5 13:31:52 2024 -19.12950 -19.12901 -19.12847 -19.12813 -19.12616 -19.12378 -19.11979 -19.11974 -19.11927 -19.11701 -19.11542 -19.11368 -19.11329 -19.11105 -1.02982 -1.02529 -1.02184 -1.01891 -1.01347 -1.01258 -1.01103 -1.00879 -1.00350 -1.00190 -0.99924 -0.99252 -0.99114 -0.98865 -0.54498 -0.54411 -0.54202 -0.53837 -0.53622 -0.53382 -0.53154 -0.52891 -0.52749 -0.52417 -0.52273 -0.51941 -0.51837 -0.51618 -0.44353 -0.44221 -0.42646 -0.42470 -0.41672 -0.41281 -0.40330 -0.40116 -0.39787 -0.38725 -0.38153 -0.37990 -0.37698 -0.36396 -0.33156 -0.32970 -0.32949 -0.32763 -0.32496 -0.32369 -0.32121 -0.32015 -0.31941 -0.31859 -0.31828 -0.31589 -0.31417 -0.31148 -0.00022 0.02581 0.03470 0.04301 0.06164 0.06862 0.07222 0.07476 0.08495 0.09311 0.10283 0.11037 0.11335 0.11407 0.11964 0.12164 0.13140 0.13661 0.13864 0.14559 0.15056 0.15670 0.16195 0.16449 0.17016 0.17196 0.17563 0.17981 0.18472 0.19007 0.19432 0.19624 0.20015 0.20080 0.21028 0.21416 0.22102 0.22300 0.22430 0.22894 0.23020 0.23294 0.23858 0.24640 0.25033 0.25382 0.25766 0.26293 0.26627 0.26751 0.27086 0.27384 0.27587 0.27845 0.28504 0.28738 0.28815 0.29142 0.29253 0.29937 0.30183 0.30488 0.30736 0.31095 0.31578 0.32114 0.32609 0.33920 0.34619 0.36168 0.37719 0.39410 0.41100 0.41616 0.42925 0.43295 0.44969 0.46110 0.47575 0.48403 0.50788 0.51004 0.51842 0.52074 0.52784 0.53130 0.54269 0.55035 0.55191 0.55761 0.56738 0.57439 0.57827 0.57999 0.58927 0.59827 0.60259 0.61556 0.62491 0.63283 0.63496 0.64528 0.65218 0.65581 0.66416 0.67167 0.67706 0.68334 0.69385 0.70133 0.71239 0.74785 0.93878 0.95046 0.95437 0.96335 0.96642 0.97358 0.98199 0.98578 0.99234 0.99483 1.00434 1.00748 1.01749 1.02287 1.02878 1.03716 1.04216 1.05024 1.05255 1.06126 1.06485 1.06643 1.06976 1.08037 1.08344 1.08731 1.08851 1.09333 1.09921 1.10209 1.10468 1.11736 1.12001 1.12192 1.12457 1.13599 1.14199 1.14352 1.15910 1.16576 1.19021 1.20751 1.22917 1.24648 1.25184 1.27618 1.28323 1.28894 1.29497 1.30016 1.30177 1.31195 1.31808 1.32758 1.33198 1.34006 1.34441 1.34783 1.35795 1.37060 1.37714 1.39223 1.39693 1.40616 1.41096 1.41733 1.42646 1.43551 1.44391 1.45747 1.46433 1.47232 1.48078 1.48360 1.50252 1.50371 1.51676 1.53732 1.54139 1.54889 1.55660 1.57022 1.57660 1.58136 1.59716 1.60295 1.61222 1.61526 1.63026 1.63639 1.64747 1.66064 1.67088 1.68033 1.68759 1.68879 1.70340 1.71531 1.72711 1.73583 1.74286 1.75818 1.76866 1.78367 1.78590 1.79043 1.80551 1.82265 1.83756 1.85513 1.85962 1.87123 2.02813 2.03964 2.04375 2.04669 2.05004 2.05555 2.16788 2.20513 2.21277 2.24513 2.25394 2.26274 2.27521 2.30745 2.32038 2.32381 2.32951 2.33951 2.35294 2.35958 2.37415 2.37724 2.40455 2.42955 2.43935 2.45587 2.48102 2.52714 2.53656 2.54033 2.55007 2.56886 2.58274 2.58987 2.64843 2.67121 2.68040 2.69053 2.69737 2.71155 2.72495 2.73027 2.74204 2.74836 2.75352 2.77843 2.79551 2.80071 2.80824 2.82067 2.82782 2.83691 2.84654 2.85370 2.88113 2.89290 3.07170 3.07819 3.08262 3.08564 3.08854 3.09787 3.10038 3.10271 3.10570 3.11307 3.11682 3.11958 3.12574 3.12980 3.13853 3.14368 3.14597 3.15262 3.15441 3.15967 3.16283 3.17218 3.17679 3.17903 3.18201 3.18891 3.19830 3.20482 3.30822 3.30944 3.31381 3.31908 3.32349 3.32698 3.33584 3.34276 3.35337 3.36472 3.36782 3.37500 3.38437 3.39853 3.68001 3.68813 3.69573 3.70682 3.71235 3.71780 3.72941 3.73103 3.74141 3.75423 3.76255 3.76835 3.77925 3.82034 3.90163 3.91506 3.91934 3.92402 3.92718 3.93606 3.93802 3.93980 3.95118 3.95510 3.96115 3.97145 3.98697 4.02768 5.00141 5.01461 5.01730 5.02155 5.02605 5.03257 5.03354 5.03722 5.04407 5.04906 5.05725 5.07682 5.11626 5.19176 5.36871 5.38326 5.39945 5.42653 5.43289 5.44136 5.45153 5.45914 5.47188 5.48018 5.50018 5.51221 5.52463 5.54978 5.65292 5.65501 5.66025 5.66443 5.67000 5.67783 5.70442 5.70699 5.71569 5.74410 5.75943 5.77311 5.78287 5.79410 49.87690 49.89305 49.90751 49.91071 49.91369 49.91735 49.92413 49.92556 49.93315 49.94704 49.95591 49.95803 49.96747 49.98456 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 -0.792161 0.452219 0.348064 -0.763800 0.349952 -0.799442 0.338292 0.403885 0.439737 -0.831427 0.383941 -0.767647 0.412201 -0.787011 0.375401 0.413385 -0.718871 0.407326 0.311171 -0.757057 0.407125 0.350424 -0.790586 0.398109 0.379104 -0.776270 0.409157 0.356733 -0.822849 0.426554 0.406308 -0.710536 0.333244 0.402301 -0.764962 0.405476 0.360067 -0.748140 0.395672 0.382266 0.374563 0.408084 -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 -0.001812 -0.009962 -0.021412 0.004733 -0.007382 0.001774 -0.000375 0.000492 -0.013373 -0.010380 0.010013 0.025009 0.000581 0.022095 -0.00000 8.03021534e-01 1.27696546e+00 -2.87942017e+00 1.58716394e+02 -1.09678719e+00 1.59355439e+02 -1.34640747e-01 1.78442283e+00 1.53315392e+02 -12.3012 -8.2565 -0.0010 -0.0006 0.0003 1.9462 19.3525 30.4152 40.1425 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 15.4684 29.9756 39.7556 44.8321 49.0379 51.6776 56.1281 61.2775 67.2562 71.6033 76.8653 82.6945 88.7344 97.2448 113.9987 138.1852 139.1549 158.0191 165.3088 172.6034 174.7669 177.9976 182.1407 190.5056 195.9873 204.8466 212.1207 222.4075 224.8672 228.7785 230.7044 233.3395 245.3921 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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/CONF228/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 CONF228 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 1281.5253128871 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) -0.0446590508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.033195 0.000000 4.923948 4.666275 0.000000 2.812960 5.110455 7.688785 0.000000 3.520530 5.694291 8.271399 0.964939 0.000000 4.554040 3.134424 6.624671 5.925008 6.725201 0.000000 5.417401 3.666790 7.322279 6.641119 7.391401 0.964877 0.000000 2.907936 4.654512 7.800576 0.988746 1.564460 5.240507 5.878795 0.000000 4.605377 3.008294 5.902525 6.387267 7.210807 0.990082 1.563974 5.803969 0.000000 2.759779 0.979878 5.452467 4.395494 4.990247 2.823109 3.376957 3.826817 3.003437 0.000000 3.239384 1.544551 5.813549 4.761397 5.452048 1.850336 2.432547 4.110375 2.151432 0.979337 0.000000 4.168165 3.888356 0.965002 6.971802 7.613395 5.695527 6.423668 7.024315 4.993660 4.629816 4.926735 0.000000 3.514610 3.968686 1.565843 6.261840 6.899495 5.765832 6.582071 6.419616 5.174077 4.553979 4.901827 0.990876 0.000000 4.998764 3.273594 4.689610 7.309339 8.126554 2.706182 3.137539 6.885653 1.724394 3.735545 3.217845 3.879844 4.315101 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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:-.8146,.4977,-1.4001;.9931,-1.9372,-1.4632;3.936,1.6435,-2.0035;-3.615,.2711,-1.5386;-4.2076,.2259,-2.2987;.4576,-2.7639,1.5124;.5918,-3.6943,1.73;-3.477,-.6602,-1.2364;1.3574,-2.3511,1.4941;.0638,-2.1114,-1.2059;.1245,-2.3888,-.2686;3.2943,1.197,-1.4378;2.4701,1.7464,-1.4628;2.8951,-1.635,1.1839;2.9196,-1.6872,.2075;2.9392,-.6708,1.3666;-3.9116,2.0283,.5865;-3.8989,1.4394,-.1991;-3.8964,2.9242,.2278;2.7445,-1.4789,-1.6371;2.9699,-.5212,-1.6829;3.3398,-1.9265,-2.2504;-1.9981,-1.5042,1.8998;-1.1285,-1.9496,1.8527;-1.7908,-.5574,1.7492;.8639,2.6928,1.5758;.0043,2.2107,1.596;.7588,3.466,2.1432;-1.355,1.1418,1.2563;-2.2381,1.5559,1.1408;-1.096,.9051,.3368;-2.8875,-2.1926,-.6291;-2.0383,-2.273,-1.0899;-2.6269,-1.9677,.2953;3.1878,1.1281,1.3989;2.3768,1.6573,1.5368;3.3614,1.2031,.4406;.9815,2.5937,-1.2556;.3191,1.8801,-1.3677;-1.7625,.4832,-1.6358;.9765,2.771,-.2944;-.5323,-.444,-1.339; 0.3828373 0.2586372 0.2173501 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= 1.47D-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= 486 486 486 486 486 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74316575801 -1070.74316575802 -0.000000000019 -1070.74316576 2 1.067088695811e+03 -5.094093965364e+03 1.674767668482e+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. PT318.100S Tue Nov 5 13:33:09 2024 -19.12950 -19.12901 -19.12847 -19.12813 -19.12616 -19.12378 -19.11979 -19.11975 -19.11926 -19.11702 -19.11542 -19.11368 -19.11329 -19.11105 -1.02982 -1.02529 -1.02184 -1.01891 -1.01347 -1.01258 -1.01103 -1.00879 -1.00350 -1.00190 -0.99924 -0.99252 -0.99114 -0.98865 -0.54498 -0.54411 -0.54202 -0.53837 -0.53622 -0.53382 -0.53154 -0.52891 -0.52749 -0.52417 -0.52273 -0.51941 -0.51837 -0.51618 -0.44353 -0.44221 -0.42646 -0.42470 -0.41672 -0.41281 -0.40330 -0.40116 -0.39787 -0.38725 -0.38153 -0.37990 -0.37698 -0.36396 -0.33155 -0.32970 -0.32949 -0.32763 -0.32496 -0.32369 -0.32121 -0.32015 -0.31941 -0.31859 -0.31828 -0.31589 -0.31417 -0.31148 -0.00022 0.02581 0.03470 0.04301 0.06164 0.06862 0.07222 0.07476 0.08495 0.09311 0.10283 0.11037 0.11335 0.11407 0.11964 0.12164 0.13140 0.13661 0.13864 0.14559 0.15056 0.15670 0.16195 0.16449 0.17016 0.17196 0.17563 0.17981 0.18472 0.19007 0.19432 0.19624 0.20015 0.20080 0.21028 0.21416 0.22102 0.22300 0.22430 0.22894 0.23020 0.23294 0.23858 0.24640 0.25033 0.25382 0.25766 0.26293 0.26627 0.26751 0.27086 0.27384 0.27587 0.27845 0.28504 0.28738 0.28815 0.29142 0.29253 0.29937 0.30183 0.30488 0.30736 0.31095 0.31578 0.32114 0.32609 0.33920 0.34619 0.36168 0.37719 0.39410 0.41100 0.41616 0.42925 0.43295 0.44969 0.46110 0.47575 0.48403 0.50788 0.51004 0.51842 0.52074 0.52784 0.53130 0.54269 0.55035 0.55191 0.55761 0.56738 0.57439 0.57827 0.57999 0.58927 0.59827 0.60259 0.61556 0.62491 0.63283 0.63496 0.64528 0.65218 0.65581 0.66416 0.67167 0.67706 0.68334 0.69385 0.70133 0.71239 0.74785 0.93878 0.95046 0.95437 0.96335 0.96642 0.97358 0.98199 0.98578 0.99234 0.99483 1.00434 1.00748 1.01749 1.02287 1.02878 1.03716 1.04216 1.05024 1.05255 1.06126 1.06485 1.06643 1.06976 1.08037 1.08344 1.08731 1.08851 1.09333 1.09921 1.10209 1.10468 1.11736 1.12001 1.12192 1.12457 1.13599 1.14199 1.14352 1.15910 1.16576 1.19021 1.20751 1.22917 1.24648 1.25184 1.27618 1.28323 1.28894 1.29497 1.30016 1.30177 1.31195 1.31808 1.32758 1.33198 1.34006 1.34441 1.34783 1.35795 1.37060 1.37714 1.39223 1.39693 1.40616 1.41096 1.41733 1.42646 1.43551 1.44391 1.45747 1.46433 1.47232 1.48078 1.48360 1.50252 1.50371 1.51676 1.53732 1.54139 1.54889 1.55660 1.57022 1.57660 1.58136 1.59716 1.60295 1.61222 1.61526 1.63026 1.63639 1.64747 1.66064 1.67088 1.68033 1.68759 1.68879 1.70340 1.71531 1.72711 1.73583 1.74286 1.75818 1.76866 1.78367 1.78590 1.79043 1.80551 1.82265 1.83756 1.85513 1.85962 1.87123 2.02813 2.03964 2.04375 2.04669 2.05004 2.05555 2.16788 2.20513 2.21277 2.24513 2.25394 2.26274 2.27521 2.30745 2.32038 2.32381 2.32951 2.33951 2.35294 2.35958 2.37415 2.37724 2.40455 2.42955 2.43935 2.45587 2.48102 2.52714 2.53656 2.54033 2.55007 2.56886 2.58274 2.58987 2.64843 2.67121 2.68040 2.69053 2.69737 2.71155 2.72495 2.73027 2.74204 2.74836 2.75352 2.77843 2.79551 2.80071 2.80824 2.82067 2.82782 2.83691 2.84654 2.85370 2.88113 2.89290 3.07170 3.07819 3.08262 3.08564 3.08854 3.09787 3.10038 3.10271 3.10570 3.11307 3.11682 3.11958 3.12574 3.12980 3.13853 3.14368 3.14597 3.15262 3.15441 3.15967 3.16283 3.17218 3.17679 3.17903 3.18201 3.18891 3.19830 3.20482 3.30822 3.30944 3.31381 3.31908 3.32349 3.32698 3.33584 3.34276 3.35337 3.36472 3.36782 3.37500 3.38437 3.39853 3.68001 3.68814 3.69573 3.70682 3.71235 3.71780 3.72941 3.73103 3.74141 3.75423 3.76255 3.76835 3.77925 3.82034 3.90163 3.91506 3.91934 3.92402 3.92718 3.93606 3.93802 3.93980 3.95118 3.95510 3.96115 3.97145 3.98697 4.02768 5.00141 5.01461 5.01730 5.02155 5.02605 5.03257 5.03354 5.03722 5.04407 5.04906 5.05725 5.07682 5.11626 5.19176 5.36871 5.38326 5.39945 5.42653 5.43289 5.44136 5.45153 5.45915 5.47188 5.48018 5.50018 5.51221 5.52463 5.54978 5.65292 5.65501 5.66025 5.66443 5.67000 5.67783 5.70442 5.70700 5.71569 5.74410 5.75943 5.77311 5.78287 5.79409 49.87690 49.89305 49.90751 49.91071 49.91369 49.91735 49.92413 49.92556 49.93315 49.94704 49.95591 49.95803 49.96747 49.98456 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 -0.792162 0.452219 0.348064 -0.763800 0.349952 -0.799442 0.338292 0.403885 0.439737 -0.831428 0.383941 -0.767646 0.412201 -0.787011 0.375401 0.413385 -0.718870 0.407325 0.311171 -0.757057 0.407125 0.350424 -0.790586 0.398109 0.379104 -0.776270 0.409157 0.356733 -0.822848 0.426554 0.406308 -0.710534 0.333243 0.402300 -0.764962 0.405476 0.360067 -0.748140 0.395672 0.382266 0.374563 0.408084 -0.00000 2.0411 3.2457 -7.3188 8.2623 -100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052 -6.3771 9.5989 -3.2218 -16.2511 -4.1829 7.1052 31.1213 22.6062 -52.0205 23.6229 52.7432 -187.0326 13.9845 10.4159 44.5165 11.5775 -3485.4990 -1684.6122 -1143.3213 -98.8732 -99.7318 -221.7651 59.7065 3.1248 80.2155 -901.7914 -653.5288 -469.3708 -42.1504 -29.2170 -36.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF228 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7431658 RMSD=6.525e-09 Dipole=1.2727507,-1.6982506,-2.4622317 Quadrupole=1.1386876,-1.5111745,0.3724869,-9.2353273,11.0617645,-3.6902378 PG=C01 [X(H28O14)] 0 -0.5143292479 -1.2201312756 -1.0429770335 0 1.6102027726 -1.7877607519 1.0461455742 0 4.0019266277 0.1161238443 -2.4793338223 0 -3.125836803 -2.2413400596 -0.8195839299 0 -3.5005803494 -3.0836335656 -1.1045669965 0 0.5000097367 0.2612854952 3.1422113193 0 0.7200258604 0.0916208686 4.0662216759 0 -2.9226649264 -2.3376545315 0.1432571951 0 1.3014799306 0.679876019 2.7388625878 0 0.6849688455 -1.9083396924 1.345418778 0 0.5574011981 -1.2041343641 2.0139409229 0 3.3190933706 0.227407333 -1.8065908584 0 2.4507795781 0.2019432741 -2.2832647711 0 2.7376754778 1.1603931852 1.9142536254 0 3.0075557003 0.3071718835 1.5194270303 0 2.5852605539 1.7393077839 1.1354139802 0 -4.2017878169 0.2435125498 -1.4191188885 0 -3.9062500419 -0.6771995289 -1.2487002273 0 -4.239100756 0.3204045299 -2.3804705931 0 3.257777693 -1.2381639057 0.5065492424 0 3.3357145694 -0.8059998712 -0.3750201202 0 4.0469244791 -1.7833927692 0.6112643396 0 -2.1411372767 0.4217255451 2.2669073896 0 -1.2279807484 0.4425082439 2.6168777706 0 -2.0532675006 0.7541568081 1.3482818037 0 0.0245105714 2.7496641076 -1.7082337497 0 -0.7282700137 2.3147845634 -1.2433530615 0 -0.3348573773 3.5347488919 -2.1386320263 0 -1.7801608607 1.1780697889 -0.402666144 0 -2.6617484487 1.0005003809 -0.797740385 0 -1.2710509278 0.362797615 -0.6142077951 0 -2.2682042986 -2.2973811156 1.7664209105 0 -1.3303572226 -2.4825504162 1.6047710813 0 -2.2793019736 -1.3333887367 1.9751359442 0 2.535539194 2.6023880603 -0.4619453425 0 1.6432054447 2.7120433036 -0.8474353285 0 2.9239221351 1.8616596354 -0.9664607897 0 0.8434854111 0.3110347744 -2.9009402004 0 0.3478541572 -0.2789147725 -2.295267898 0 -1.3618890332 -1.70146059 -1.1080993462 0 0.5764920945 1.2099323901 -2.6252261463 0 -0.1126057071 -1.4862104126 -0.1839557004 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:-.5143,-1.2201,-1.043;1.6102,-1.7878,1.0461;4.0019,.1161,-2.4793;-3.1258,-2.2413,-.8196;-3.5006,-3.0836,-1.1046;.5,.2613,3.1422;.72,.0916,4.0662;-2.9227,-2.3377,.1433;1.3015,.6799,2.7389;.685,-1.9083,1.3454;.5574,-1.2041,2.0139;3.3191,.2274,-1.8066;2.4508,.2019,-2.2833;2.7377,1.1604,1.9143;3.0076,.3072,1.5194;2.5853,1.7393,1.1354;-4.2018,.2435,-1.4191;-3.9062,-.6772,-1.2487;-4.2391,.3204,-2.3805;3.2578,-1.2382,.5065;3.3357,-.806,-.375;4.0469,-1.7834,.6113;-2.1411,.4217,2.2669;-1.228,.4425,2.6169;-2.0533,.7542,1.3483;.0245,2.7497,-1.7082;-.7283,2.3148,-1.2434;-.3349,3.5347,-2.1386;-1.7802,1.1781,-.4027;-2.6617,1.0005,-.7977;-1.2711,.3628,-.6142;-2.2682,-2.2974,1.7664;-1.3304,-2.4825,1.6048;-2.2793,-1.3334,1.9751;2.5355,2.6024,-.4619;1.6432,2.712,-.8474;2.9239,1.8617,-.9665;.8435,.311,-2.9009;.3479,-.2789,-2.2953;-1.3619,-1.7015,-1.1081;.5765,1.2099,-2.6252;-.1126,-1.4862,-.184; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF228/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 CONF228 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 1281.5253128871 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) -0.0446590508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.033195 0.000000 4.923948 4.666275 0.000000 2.812960 5.110455 7.688785 0.000000 3.520530 5.694291 8.271399 0.964939 0.000000 4.554040 3.134424 6.624671 5.925008 6.725201 0.000000 5.417401 3.666790 7.322279 6.641119 7.391401 0.964877 0.000000 2.907936 4.654512 7.800576 0.988746 1.564460 5.240507 5.878795 0.000000 4.605377 3.008294 5.902525 6.387267 7.210807 0.990082 1.563974 5.803969 0.000000 2.759779 0.979878 5.452467 4.395494 4.990247 2.823109 3.376957 3.826817 3.003437 0.000000 3.239384 1.544551 5.813549 4.761397 5.452048 1.850336 2.432547 4.110375 2.151432 0.979337 0.000000 4.168165 3.888356 0.965002 6.971802 7.613395 5.695527 6.423668 7.024315 4.993660 4.629816 4.926735 0.000000 3.514610 3.968686 1.565843 6.261840 6.899495 5.765832 6.582071 6.419616 5.174077 4.553979 4.901827 0.990876 0.000000 4.998764 3.273594 4.689610 7.309339 8.126554 2.706182 3.137539 6.885653 1.724394 3.735545 3.217845 3.879844 4.315101 0.000000 4.615435 2.562291 4.124968 7.041618 7.793506 2.987193 3.430076 6.637505 2.129936 3.214526 2.920933 3.341529 3.844677 0.978116 0.000000 4.807403 3.660453 4.208096 7.230782 8.081815 3.249624 3.844946 6.924106 2.311176 4.118318 3.680744 3.388177 3.750858 0.982326 1.541691 0.000000 3.985108 6.631956 8.272921 2.773374 3.414753 6.550798 7.371315 3.277133 6.911236 6.012780 6.044126 7.530873 6.708586 7.752947 7.785483 7.404530 0.000000 3.441253 6.077081 8.042579 1.799923 2.444640 6.290945 7.088153 2.379516 6.697967 5.415205 5.553978 7.303091 6.500388 7.584377 7.512139 7.325518 0.981884 0.000000 4.246889 7.099325 8.244152 3.199728 3.709558 7.277546 8.136653 3.894545 7.552141 6.564755 6.681430 7.580520 6.691635 8.235633 8.229423 7.806833 0.965143 1.544962 0.000000 4.078008 1.818715 3.362046 6.596630 7.188662 4.098823 4.569440 6.287983 3.534006 2.787864 3.092801 2.739028 3.241638 2.829349 1.864563 3.116583 7.845297 7.397221 8.183349 0.000000 3.929441 2.441507 2.392130 6.633964 7.242567 4.642331 5.231843 6.463891 4.005272 3.346867 3.685739 1.765673 2.332479 3.076545 2.221659 3.053389 7.681508 7.295612 7.916340 0.984888 0.000000 4.884548 2.475228 3.627945 7.328407 7.848537 4.813212 5.149821 7.007240 4.258149 3.443449 3.805235 3.227860 3.855844 3.475311 2.505096 3.849755 8.733387 8.242337 9.057298 0.964879 1.560088 0.000000 4.037020 4.521575 7.769005 4.193803 5.049997 2.787033 3.395991 3.568593 3.484393 3.776933 3.160621 6.815076 6.468236 4.947000 5.203930 5.035388 4.226681 4.084453 5.099984 5.916281 6.203467 6.774645 0.000000 4.082671 3.936570 7.309571 4.755436 5.607810 1.815150 2.453253 4.089017 2.543501 3.286711 2.502509 6.347379 6.132091 4.090901 4.377497 4.291530 5.017210 4.834208 5.835687 5.234518 5.597994 6.066444 0.978144 0.000000 3.461829 4.469188 7.191878 3.850071 4.779102 3.159166 3.939201 3.430340 3.632294 3.819271 3.330705 6.252435 5.812014 4.841331 5.083406 4.746765 3.540537 3.496661 4.343916 5.734549 5.868985 6.647909 0.980869 1.545173 0.000000 4.061058 5.539788 4.832180 5.968627 6.842371 5.472197 6.394785 6.163982 5.068662 5.608743 5.456288 4.150389 3.564874 4.796818 5.028133 3.957852 4.921990 5.235021 4.952937 5.591248 5.038281 6.489105 5.090292 5.059476 4.200178 0.000000 3.547048 5.247965 5.360645 5.165867 6.070246 4.995869 5.935621 5.327593 4.759291 5.151093 4.964444 4.588631 3.956245 4.828652 5.061606 4.119368 4.048010 4.364809 4.194821 5.619090 5.197044 6.560270 4.231051 4.319318 3.302688 0.985856 0.000000 4.882782 6.500398 5.532700 6.549249 7.409054 6.268961 7.174128 6.810939 5.883694 6.542619 6.363725 4.939647 4.346065 5.612834 5.913575 4.740261 5.128654 5.593508 5.062965 6.533353 5.951935 7.419203 5.688791 5.742342 4.779455 0.964752 1.563525 0.000000 2.786341 4.731783 6.234807 3.698247 4.649153 4.313447 5.234717 3.736799 4.428759 4.319559 4.120568 5.373747 4.731842 5.077330 5.232125 4.662358 2.787625 2.945854 3.270120 5.660891 5.487210 6.614623 2.798032 3.156517 1.822116 2.726033 1.762200 3.264417 0.000000 3.098831 5.424379 6.929246 3.274963 4.180662 5.105524 5.993379 3.478050 5.321423 4.924936 4.809251 6.114403 5.383532 6.044357 6.163682 5.640392 1.825065 2.137013 2.335724 6.461701 6.277874 7.398760 3.161974 3.745219 2.244180 3.332350 2.379969 3.692537 0.982248 0.000000 1.806138 3.960214 5.598557 3.203739 4.133901 4.154232 5.093559 3.254846 4.238105 3.581091 3.564503 4.744421 4.082113 4.806159 4.781419 4.452763 3.041600 2.903179 3.454099 4.932491 4.758738 5.864195 3.010207 3.232356 2.148579 2.927884 2.121482 3.641648 0.984181 1.540905 0.000000 3.482709 3.977506 7.947703 2.725086 3.221726 4.012802 4.463847 1.750600 4.748931 3.008293 3.039819 7.096398 6.701894 6.085794 5.888832 6.344222 4.510272 3.794620 5.285257 5.765908 6.181739 6.440452 2.767702 3.051612 3.087543 6.542357 5.718585 7.280179 4.125759 4.195929 3.706516 0.000000 3.044696 3.072733 7.201824 3.026454 3.523022 3.639038 4.109643 2.166209 4.267748 2.111521 2.316333 6.371707 6.051473 5.469525 5.158229 5.777235 4.982012 4.246977 5.674460 4.879095 5.338785 5.512807 3.087168 3.096903 3.326358 6.339380 5.611483 7.156254 4.199079 4.435798 3.608793 0.969523 0.000000 3.498137 4.024640 7.835638 3.058015 3.746925 3.410224 3.924189 2.185920 4.178338 3.084480 2.839912 6.933943 6.547129 5.602920 5.554275 5.814685 4.207557 3.670240 5.054419 5.729316 6.109810 6.487202 1.784558 2.161231 2.191320 5.962054 5.106226 6.663536 3.494354 3.644468 3.255506 0.986391 1.535656 0.000000 4.924525 4.733286 3.521599 7.459275 8.317364 4.755427 5.486742 7.386629 3.932445 5.199792 4.953045 2.839465 3.014386 2.786849 3.068657 1.816297 7.202225 7.271267 7.401617 4.026096 3.502134 4.761422 5.837228 5.320556 5.267830 2.807168 3.368347 3.452499 4.545048 5.448908 4.419172 7.214520 6.713648 6.679251 0.000000 4.489453 4.882108 3.868521 6.876085 7.753355 4.819792 5.644723 6.879542 4.136183 5.203342 4.970200 3.146744 3.002396 3.351479 3.639628 2.401119 6.370590 6.514940 6.532355 4.477081 3.932479 5.302322 5.409800 5.039441 4.724236 1.833729 2.436896 2.501353 3.777609 4.632977 3.750499 6.872096 6.468322 6.302261 0.978206 0.000000 4.617885 4.369750 2.549073 7.311345 8.108590 5.031673 5.772182 7.283426 4.214066 4.956873 4.886953 1.879564 2.170828 2.970686 2.933098 2.132496 7.321137 7.292237 7.462157 3.448206 2.763292 4.127561 6.179232 5.665033 5.599733 3.121757 3.690596 3.846148 4.786811 5.654182 4.468609 7.191970 6.601688 6.777527 0.976758 1.541932 0.000000 2.764083 4.535668 3.192412 5.157730 5.798417 6.053109 6.971709 5.519654 5.670377 4.793987 5.151081 2.707994 1.725346 5.243611 4.921673 4.622326 5.258815 5.125084 5.109174 4.454190 3.720114 5.194635 5.968825 5.895301 5.161727 2.835521 3.038589 3.515955 3.725137 4.145537 3.114978 6.186332 5.729847 6.019306 3.749939 3.259030 3.236490 0.000000 1.788150 3.877523 3.679970 4.253855 4.908632 5.466365 6.383131 4.569585 5.212595 4.002908 4.412394 3.053429 2.157235 5.050042 4.687153 4.566047 4.662597 4.399015 4.626727 4.151866 3.590610 4.939079 5.243989 5.208923 4.484203 3.101846 2.998640 3.877455 3.198936 3.596832 2.420457 5.235961 4.783587 5.123496 4.055730 3.566509 3.603320 0.980066 0.000000 0.976871 3.671723 5.827042 1.867143 2.546451 5.038272 5.858593 2.099204 5.250087 3.201902 3.698397 5.110775 4.420453 5.842196 5.480013 5.696686 3.456107 2.746389 3.739681 4.915593 4.838051 5.676107 4.062735 4.299999 3.541450 4.700508 4.068168 5.434582 2.994041 3.014391 2.124463 3.072360 2.823254 3.237818 5.842138 5.345798 5.575308 3.482541 2.521156 0.000000 3.098163 4.851154 3.598792 5.373906 6.113071 5.845435 6.785772 5.700348 5.438751 5.049892 5.229718 3.026116 2.155443 5.027926 4.889090 4.296255 5.022014 5.054806 4.903172 4.794839 4.091542 5.610594 5.651526 5.596849 4.786662 1.875189 2.198335 2.544033 3.239537 3.724214 2.859239 6.299215 5.929872 5.982255 3.233664 2.560226 2.947317 0.977405 1.542016 3.812506 0.000000 0.984935 2.138259 4.976506 3.170774 3.857157 3.806892 4.609429 2.954396 3.903131 1.775755 2.315000 4.164852 3.718589 4.419400 3.981600 4.407174 4.608577 4.022427 5.011636 3.449320 3.519958 4.245278 3.709702 3.578922 3.336640 4.503871 3.993611 5.392605 3.150708 3.613667 2.223948 3.018041 2.382259 3.062614 4.879199 4.598740 4.587052 3.395027 2.475323 1.568784 3.701870 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:-.8146,.4977,-1.4001;.9931,-1.9372,-1.4632;3.936,1.6435,-2.0035;-3.615,.2711,-1.5386;-4.2076,.2259,-2.2987;.4576,-2.7639,1.5124;.5918,-3.6943,1.73;-3.477,-.6602,-1.2364;1.3574,-2.3511,1.4941;.0638,-2.1114,-1.2059;.1245,-2.3888,-.2686;3.2943,1.197,-1.4378;2.4701,1.7464,-1.4628;2.8951,-1.635,1.1839;2.9196,-1.6872,.2075;2.9392,-.6708,1.3666;-3.9116,2.0283,.5865;-3.8989,1.4394,-.1991;-3.8964,2.9242,.2278;2.7445,-1.4789,-1.6371;2.9699,-.5212,-1.6829;3.3398,-1.9265,-2.2504;-1.9981,-1.5042,1.8998;-1.1285,-1.9496,1.8527;-1.7908,-.5574,1.7492;.8639,2.6928,1.5758;.0043,2.2107,1.596;.7588,3.466,2.1432;-1.355,1.1418,1.2563;-2.2381,1.5559,1.1408;-1.096,.9051,.3368;-2.8875,-2.1926,-.6291;-2.0383,-2.273,-1.0899;-2.6269,-1.9677,.2953;3.1878,1.1281,1.3989;2.3768,1.6573,1.5368;3.3614,1.2031,.4406;.9815,2.5937,-1.2556;.3191,1.8801,-1.3677;-1.7625,.4832,-1.6358;.9765,2.771,-.2944;-.5323,-.444,-1.339; 0.3828373 0.2586372 0.2173501 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= 1.47D-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= 486 486 486 486 486 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74316575801 -1070.74316575805 -0.000000000045 -1070.74316576 2 1.067088695811e+03 -5.094093965364e+03 1.674767668482e+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. PT11880.200S Tue Nov 5 14:27:16 2024 -19.12950 -19.12901 -19.12847 -19.12813 -19.12616 -19.12378 -19.11979 -19.11975 -19.11926 -19.11702 -19.11542 -19.11368 -19.11329 -19.11105 -1.02982 -1.02529 -1.02184 -1.01891 -1.01347 -1.01258 -1.01103 -1.00879 -1.00350 -1.00190 -0.99924 -0.99252 -0.99114 -0.98865 -0.54498 -0.54411 -0.54202 -0.53837 -0.53622 -0.53382 -0.53154 -0.52891 -0.52749 -0.52417 -0.52273 -0.51941 -0.51837 -0.51618 -0.44353 -0.44221 -0.42646 -0.42470 -0.41672 -0.41281 -0.40330 -0.40116 -0.39787 -0.38725 -0.38153 -0.37990 -0.37698 -0.36396 -0.33155 -0.32970 -0.32949 -0.32763 -0.32496 -0.32369 -0.32121 -0.32015 -0.31941 -0.31859 -0.31828 -0.31589 -0.31417 -0.31148 -0.00022 0.02581 0.03470 0.04301 0.06164 0.06862 0.07222 0.07476 0.08495 0.09311 0.10283 0.11037 0.11335 0.11407 0.11964 0.12164 0.13140 0.13661 0.13864 0.14559 0.15056 0.15670 0.16195 0.16449 0.17016 0.17196 0.17563 0.17981 0.18472 0.19007 0.19432 0.19624 0.20015 0.20080 0.21028 0.21416 0.22102 0.22300 0.22430 0.22894 0.23020 0.23294 0.23858 0.24640 0.25033 0.25382 0.25766 0.26293 0.26627 0.26751 0.27086 0.27384 0.27587 0.27845 0.28504 0.28738 0.28815 0.29142 0.29253 0.29937 0.30183 0.30488 0.30736 0.31095 0.31578 0.32114 0.32609 0.33920 0.34619 0.36168 0.37719 0.39410 0.41100 0.41616 0.42925 0.43295 0.44969 0.46110 0.47575 0.48403 0.50788 0.51004 0.51842 0.52074 0.52784 0.53130 0.54269 0.55035 0.55191 0.55761 0.56738 0.57439 0.57827 0.57999 0.58927 0.59827 0.60259 0.61556 0.62491 0.63283 0.63496 0.64528 0.65218 0.65581 0.66416 0.67167 0.67706 0.68334 0.69385 0.70133 0.71239 0.74785 0.93878 0.95046 0.95437 0.96335 0.96642 0.97358 0.98199 0.98578 0.99234 0.99483 1.00434 1.00748 1.01749 1.02287 1.02878 1.03716 1.04216 1.05024 1.05255 1.06126 1.06485 1.06643 1.06976 1.08037 1.08344 1.08731 1.08851 1.09333 1.09921 1.10209 1.10468 1.11736 1.12001 1.12192 1.12457 1.13599 1.14199 1.14352 1.15910 1.16576 1.19021 1.20751 1.22917 1.24648 1.25184 1.27618 1.28323 1.28894 1.29497 1.30016 1.30177 1.31195 1.31808 1.32758 1.33198 1.34006 1.34441 1.34783 1.35795 1.37060 1.37714 1.39223 1.39693 1.40616 1.41096 1.41733 1.42646 1.43551 1.44391 1.45747 1.46433 1.47232 1.48078 1.48360 1.50252 1.50371 1.51676 1.53732 1.54139 1.54889 1.55660 1.57022 1.57660 1.58136 1.59716 1.60295 1.61222 1.61526 1.63026 1.63639 1.64747 1.66064 1.67088 1.68033 1.68759 1.68879 1.70340 1.71531 1.72711 1.73583 1.74286 1.75818 1.76866 1.78367 1.78590 1.79043 1.80551 1.82265 1.83756 1.85513 1.85962 1.87123 2.02813 2.03964 2.04375 2.04669 2.05004 2.05555 2.16788 2.20513 2.21277 2.24513 2.25394 2.26274 2.27521 2.30745 2.32038 2.32381 2.32951 2.33951 2.35294 2.35958 2.37415 2.37724 2.40455 2.42955 2.43935 2.45587 2.48102 2.52714 2.53656 2.54033 2.55007 2.56886 2.58274 2.58987 2.64843 2.67121 2.68040 2.69053 2.69737 2.71155 2.72495 2.73027 2.74204 2.74836 2.75352 2.77843 2.79551 2.80071 2.80824 2.82067 2.82782 2.83691 2.84654 2.85370 2.88113 2.89290 3.07170 3.07819 3.08262 3.08564 3.08854 3.09787 3.10038 3.10271 3.10570 3.11307 3.11682 3.11958 3.12574 3.12980 3.13853 3.14368 3.14597 3.15262 3.15441 3.15967 3.16283 3.17218 3.17679 3.17903 3.18201 3.18891 3.19830 3.20482 3.30822 3.30944 3.31381 3.31908 3.32349 3.32698 3.33584 3.34276 3.35337 3.36472 3.36782 3.37500 3.38437 3.39853 3.68001 3.68814 3.69573 3.70682 3.71235 3.71780 3.72941 3.73103 3.74141 3.75423 3.76255 3.76835 3.77925 3.82034 3.90163 3.91506 3.91934 3.92402 3.92718 3.93606 3.93802 3.93980 3.95118 3.95510 3.96115 3.97145 3.98697 4.02768 5.00141 5.01461 5.01730 5.02155 5.02605 5.03257 5.03354 5.03722 5.04407 5.04906 5.05725 5.07682 5.11626 5.19176 5.36871 5.38326 5.39945 5.42653 5.43289 5.44136 5.45153 5.45915 5.47188 5.48018 5.50018 5.51221 5.52463 5.54978 5.65292 5.65501 5.66025 5.66443 5.67000 5.67783 5.70442 5.70700 5.71569 5.74410 5.75943 5.77311 5.78287 5.79409 49.87690 49.89305 49.90751 49.91071 49.91369 49.91735 49.92413 49.92556 49.93315 49.94704 49.95591 49.95803 49.96747 49.98456 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 -0.792162 0.452219 0.348064 -0.763800 0.349952 -0.799442 0.338292 0.403885 0.439737 -0.831428 0.383941 -0.767646 0.412201 -0.787011 0.375401 0.413385 -0.718870 0.407325 0.311171 -0.757057 0.407125 0.350424 -0.790586 0.398109 0.379104 -0.776270 0.409157 0.356733 -0.822848 0.426554 0.406308 -0.710534 0.333243 0.402300 -0.764962 0.405476 0.360067 -0.748140 0.395672 0.382266 0.374563 0.408084 -0.00000 2.0411 3.2457 -7.3188 8.2623 -100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052 -6.3771 9.5989 -3.2218 -16.2511 -4.1829 7.1052 31.1213 22.6062 -52.0205 23.6229 52.7432 -187.0326 13.9845 10.4159 44.5165 11.5775 -3485.4990 -1684.6122 -1143.3213 -98.8732 -99.7318 -221.7651 59.7065 3.1248 80.2155 -901.7914 -653.5288 -469.3708 -42.1504 -29.2170 -36.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF228 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7431658 RMSD=6.525e-09 Dipole=1.2727507,-1.6982506,-2.4622317 Quadrupole=1.1386876,-1.5111745,0.3724869,-9.2353273,11.0617645,-3.6902378 PG=C01 [X(H28O14)] 0 -0.5143292479 -1.2201312756 -1.0429770335 0 1.6102027726 -1.7877607519 1.0461455742 0 4.0019266277 0.1161238443 -2.4793338223 0 -3.125836803 -2.2413400596 -0.8195839299 0 -3.5005803494 -3.0836335656 -1.1045669965 0 0.5000097367 0.2612854952 3.1422113193 0 0.7200258604 0.0916208686 4.0662216759 0 -2.9226649264 -2.3376545315 0.1432571951 0 1.3014799306 0.679876019 2.7388625878 0 0.6849688455 -1.9083396924 1.345418778 0 0.5574011981 -1.2041343641 2.0139409229 0 3.3190933706 0.227407333 -1.8065908584 0 2.4507795781 0.2019432741 -2.2832647711 0 2.7376754778 1.1603931852 1.9142536254 0 3.0075557003 0.3071718835 1.5194270303 0 2.5852605539 1.7393077839 1.1354139802 0 -4.2017878169 0.2435125498 -1.4191188885 0 -3.9062500419 -0.6771995289 -1.2487002273 0 -4.239100756 0.3204045299 -2.3804705931 0 3.257777693 -1.2381639057 0.5065492424 0 3.3357145694 -0.8059998712 -0.3750201202 0 4.0469244791 -1.7833927692 0.6112643396 0 -2.1411372767 0.4217255451 2.2669073896 0 -1.2279807484 0.4425082439 2.6168777706 0 -2.0532675006 0.7541568081 1.3482818037 0 0.0245105714 2.7496641076 -1.7082337497 0 -0.7282700137 2.3147845634 -1.2433530615 0 -0.3348573773 3.5347488919 -2.1386320263 0 -1.7801608607 1.1780697889 -0.402666144 0 -2.6617484487 1.0005003809 -0.797740385 0 -1.2710509278 0.362797615 -0.6142077951 0 -2.2682042986 -2.2973811156 1.7664209105 0 -1.3303572226 -2.4825504162 1.6047710813 0 -2.2793019736 -1.3333887367 1.9751359442 0 2.535539194 2.6023880603 -0.4619453425 0 1.6432054447 2.7120433036 -0.8474353285 0 2.9239221351 1.8616596354 -0.9664607897 0 0.8434854111 0.3110347744 -2.9009402004 0 0.3478541572 -0.2789147725 -2.295267898 0 -1.3618890332 -1.70146059 -1.1080993462 0 0.5764920945 1.2099323901 -2.6252261463 0 -0.1126057071 -1.4862104126 -0.1839557004 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:-.5143,-1.2201,-1.043;1.6102,-1.7878,1.0461;4.0019,.1161,-2.4793;-3.1258,-2.2413,-.8196;-3.5006,-3.0836,-1.1046;.5,.2613,3.1422;.72,.0916,4.0662;-2.9227,-2.3377,.1433;1.3015,.6799,2.7389;.685,-1.9083,1.3454;.5574,-1.2041,2.0139;3.3191,.2274,-1.8066;2.4508,.2019,-2.2833;2.7377,1.1604,1.9143;3.0076,.3072,1.5194;2.5853,1.7393,1.1354;-4.2018,.2435,-1.4191;-3.9062,-.6772,-1.2487;-4.2391,.3204,-2.3805;3.2578,-1.2382,.5065;3.3357,-.806,-.375;4.0469,-1.7834,.6113;-2.1411,.4217,2.2669;-1.228,.4425,2.6169;-2.0533,.7542,1.3483;.0245,2.7497,-1.7082;-.7283,2.3148,-1.2434;-.3349,3.5347,-2.1386;-1.7802,1.1781,-.4027;-2.6617,1.0005,-.7977;-1.2711,.3628,-.6142;-2.2682,-2.2974,1.7664;-1.3304,-2.4825,1.6048;-2.2793,-1.3334,1.9751;2.5355,2.6024,-.4619;1.6432,2.712,-.8474;2.9239,1.8617,-.9665;.8435,.311,-2.9009;.3479,-.2789,-2.2953;-1.3619,-1.7015,-1.1081;.5765,1.2099,-2.6252;-.1126,-1.4862,-.184; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF228/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 CONF228 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 1281.5253128871 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) -0.0446590508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.033195 0.000000 4.923948 4.666275 0.000000 2.812960 5.110455 7.688785 0.000000 3.520530 5.694291 8.271399 0.964939 0.000000 4.554040 3.134424 6.624671 5.925008 6.725201 0.000000 5.417401 3.666790 7.322279 6.641119 7.391401 0.964877 0.000000 2.907936 4.654512 7.800576 0.988746 1.564460 5.240507 5.878795 0.000000 4.605377 3.008294 5.902525 6.387267 7.210807 0.990082 1.563974 5.803969 0.000000 2.759779 0.979878 5.452467 4.395494 4.990247 2.823109 3.376957 3.826817 3.003437 0.000000 3.239384 1.544551 5.813549 4.761397 5.452048 1.850336 2.432547 4.110375 2.151432 0.979337 0.000000 4.168165 3.888356 0.965002 6.971802 7.613395 5.695527 6.423668 7.024315 4.993660 4.629816 4.926735 0.000000 3.514610 3.968686 1.565843 6.261840 6.899495 5.765832 6.582071 6.419616 5.174077 4.553979 4.901827 0.990876 0.000000 4.998764 3.273594 4.689610 7.309339 8.126554 2.706182 3.137539 6.885653 1.724394 3.735545 3.217845 3.879844 4.315101 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3.519958 4.245278 3.709702 3.578922 3.336640 4.503871 3.993611 5.392605 3.150708 3.613667 2.223948 3.018041 2.382259 3.062614 4.879199 4.598740 4.587052 3.395027 2.475323 1.568784 3.701870 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:-.8146,.4977,-1.4001;.9931,-1.9372,-1.4632;3.936,1.6435,-2.0035;-3.615,.2711,-1.5386;-4.2076,.2259,-2.2987;.4576,-2.7639,1.5124;.5918,-3.6943,1.73;-3.477,-.6602,-1.2364;1.3574,-2.3511,1.4941;.0638,-2.1114,-1.2059;.1245,-2.3888,-.2686;3.2943,1.197,-1.4378;2.4701,1.7464,-1.4628;2.8951,-1.635,1.1839;2.9196,-1.6872,.2075;2.9392,-.6708,1.3666;-3.9116,2.0283,.5865;-3.8989,1.4394,-.1991;-3.8964,2.9242,.2278;2.7445,-1.4789,-1.6371;2.9699,-.5212,-1.6829;3.3398,-1.9265,-2.2504;-1.9981,-1.5042,1.8998;-1.1285,-1.9496,1.8527;-1.7908,-.5574,1.7492;.8639,2.6928,1.5758;.0043,2.2107,1.596;.7588,3.466,2.1432;-1.355,1.1418,1.2563;-2.2381,1.5559,1.1408;-1.096,.9051,.3368;-2.8875,-2.1926,-.6291;-2.0383,-2.273,-1.0899;-2.6269,-1.9677,.2953;3.1878,1.1281,1.3989;2.3768,1.6573,1.5368;3.3614,1.2031,.4406;.9815,2.5937,-1.2556;.3191,1.8801,-1.3677;-1.7625,.4832,-1.6358;.9765,2.771,-.2944;-.5323,-.444,-1.339; 0.3828373 0.2586372 0.2173501 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= 8.35D-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= 862 862 862 862 862 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75408362909 -1070.78010110075 -0.026017471654 -1070.78020470151 -0.000103600767 -1070.78022311832 -0.000018416804 -1070.78023288432 -0.000009766002 -1070.78023296694 -0.000000082623 -1070.78023298075 -0.000000013810 -1070.78023298134 -0.000000000591 -1070.78023298 8 1.066991176933e+03 -5.094404703278e+03 1.675138858052e+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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0.22704 0.22956 0.23318 0.24338 0.24752 0.25077 0.25210 0.25862 0.26054 0.26350 0.26817 0.27018 0.27131 0.27548 0.28060 0.28236 0.28295 0.28801 0.28979 0.29363 0.29618 0.29959 0.30104 0.30427 0.30674 0.31166 0.31808 0.32731 0.33943 0.35155 0.36318 0.37101 0.39129 0.39773 0.41200 0.41741 0.42709 0.44478 0.45781 0.46149 0.47433 0.47706 0.48451 0.49125 0.49818 0.50164 0.50396 0.51263 0.51833 0.51972 0.52893 0.53269 0.53549 0.54330 0.54594 0.54823 0.54934 0.56236 0.56646 0.57393 0.57985 0.58786 0.59265 0.59984 0.60443 0.60896 0.61255 0.62088 0.62254 0.63111 0.64241 0.64912 0.65666 0.65801 0.66529 0.67101 0.68035 0.68537 0.69336 0.70594 0.71113 0.71457 0.71874 0.72637 0.73680 0.74237 0.74705 0.75217 0.75596 0.76507 0.77126 0.77631 0.78063 0.78682 0.80385 0.81074 0.81624 0.82197 0.82302 0.83314 0.83449 0.84955 0.85175 0.85588 0.86190 0.86307 0.86767 0.87506 0.87761 0.88452 0.89004 0.89419 0.89860 0.90529 0.91145 0.91431 0.91967 0.92230 0.92799 0.93149 0.93881 0.94361 0.94672 0.95641 0.95939 0.96241 0.96790 0.97439 0.98137 0.98880 0.99150 0.99566 1.00224 1.00574 1.00878 1.01063 1.01261 1.01631 1.02545 1.02900 1.03353 1.03843 1.04158 1.04499 1.05350 1.05967 1.06512 1.07093 1.07523 1.07630 1.08472 1.09246 1.09532 1.10015 1.10439 1.11155 1.11480 1.11925 1.12449 1.12865 1.13384 1.13987 1.14644 1.14850 1.15680 1.15997 1.16517 1.17467 1.17706 1.18442 1.19455 1.20075 1.20755 1.21306 1.21737 1.23272 1.24244 1.24560 1.24894 1.25781 1.26334 1.26636 1.27426 1.27794 1.28998 1.30242 1.30459 1.31824 1.31905 1.32401 1.32966 1.33565 1.34797 1.35164 1.35964 1.37200 1.37438 1.38186 1.38759 1.39283 1.40469 1.41133 1.41958 1.42386 1.43204 1.43814 1.44746 1.45522 1.45979 1.47685 1.48084 1.49531 1.50289 1.50732 1.51442 1.51917 1.52171 1.53145 1.53440 1.54355 1.54760 1.56151 1.56983 1.57556 1.58358 1.58639 1.59493 1.61793 1.62267 1.62965 1.63869 1.65099 1.65353 1.66507 1.67710 1.69953 1.70577 1.72501 1.73217 1.74532 1.75055 1.76401 1.78504 1.81146 1.82413 1.83313 1.84437 1.86740 1.87063 1.90630 1.91236 1.91960 1.96535 1.98265 2.00707 2.01065 2.04284 2.04590 2.08125 2.09396 2.09517 2.12832 2.13182 2.14166 2.14967 2.16704 2.18824 2.19315 2.21923 2.24797 2.26694 2.26870 2.28029 2.29803 2.31147 2.33407 2.33852 2.34412 2.34864 2.38202 2.39923 2.45258 2.69933 2.71378 2.73141 2.74478 2.75080 2.75882 2.76347 2.77385 2.78034 2.78949 2.79053 2.80043 2.81693 2.83517 2.84407 2.85365 2.86572 2.87326 2.89144 2.90159 2.92600 2.93731 2.95440 2.95936 2.99432 3.00176 3.02331 3.03641 3.12085 3.12310 3.13576 3.14757 3.16399 3.18212 3.19832 3.20325 3.21769 3.22165 3.22826 3.23177 3.24351 3.26069 3.26797 3.27184 3.27966 3.28734 3.29729 3.30143 3.31068 3.31952 3.33634 3.34777 3.35011 3.35229 3.35872 3.36594 3.38381 3.38969 3.39451 3.40387 3.40874 3.41394 3.41507 3.42515 3.43517 3.43817 3.44897 3.45117 3.46308 3.46891 3.47543 3.48406 3.48634 3.49746 3.50274 3.51087 3.51366 3.51578 3.51822 3.53061 3.53739 3.54673 3.54989 3.55827 3.56364 3.57444 3.57901 3.58985 3.59265 3.60400 3.61691 3.62482 3.63406 3.63926 3.65625 3.67076 3.70694 3.75130 3.78035 3.80394 3.82668 3.85620 3.86029 3.87414 3.94072 3.94610 3.96323 3.96987 3.98566 3.99663 4.00442 4.01366 4.03340 4.04007 4.05663 4.06187 4.06664 4.07563 4.09215 4.09258 4.12075 4.12565 4.13632 4.14942 4.15674 4.16184 4.16801 4.17440 4.18543 4.19560 4.19958 4.21401 4.23073 4.24209 4.25403 4.27216 4.28525 4.29105 4.31257 4.32706 4.33373 4.34603 4.35134 4.35520 4.35901 4.36306 4.37094 4.37558 4.39272 4.39948 4.41183 4.42994 4.44208 4.45185 4.63721 4.64562 4.64784 4.65067 4.65385 4.66514 4.74246 4.74943 4.75924 4.76350 4.78935 4.79271 4.80793 4.82155 4.83588 4.84024 4.87016 4.87696 4.88547 4.89116 4.89613 4.90982 4.91290 4.92215 4.93394 4.95554 4.97501 4.98402 5.02346 5.03087 5.03600 5.03737 5.04997 5.05302 5.06784 5.07459 5.13397 5.15185 5.16023 5.17437 5.18050 5.19527 5.19629 5.19897 5.20322 5.20636 5.21923 5.22657 5.23318 5.23581 5.24139 5.25027 5.26813 5.27306 5.29012 5.29376 5.29661 5.30524 5.31500 5.32053 5.32345 5.32490 5.33212 5.34045 5.34459 5.34500 5.35379 5.36675 5.37467 5.38114 5.38484 5.38749 5.39616 5.39864 5.40229 5.41250 5.42041 5.42402 5.42666 5.43853 5.44468 5.45710 5.46194 5.46420 5.46912 5.47246 5.47658 5.48478 5.49027 5.50110 5.53414 5.54621 5.54800 5.54931 5.56023 5.56246 5.56528 5.57310 5.57366 5.58089 5.58458 5.58643 5.59192 5.59881 5.60238 5.60593 5.60621 5.61484 5.61719 5.62056 5.62313 5.63019 5.63318 5.65375 5.66791 5.67997 5.68479 5.69389 5.70725 5.73035 5.74188 5.74479 5.75891 5.77508 5.77831 5.78374 5.79458 5.81492 5.84142 5.85771 5.87813 5.89488 5.89715 5.91845 5.93420 5.94201 5.95378 5.97486 6.00290 6.03115 6.94992 6.95232 6.95939 6.97197 6.97329 6.97794 6.99102 6.99549 7.00339 7.00793 7.01065 7.01569 7.02211 7.02693 7.03132 7.03668 7.05488 7.05929 7.09003 7.09139 7.09672 7.09869 7.10440 7.11025 7.13074 7.14573 7.15188 7.18790 14.35799 14.37220 14.37368 14.37737 14.37867 14.38195 14.38593 14.38782 14.39146 14.39425 14.39497 14.39791 14.39959 14.40163 14.40443 14.40902 14.41024 14.41366 14.41498 14.42037 14.42791 14.43485 14.44245 14.44348 14.44579 14.45318 14.45518 14.46591 14.46817 14.48218 14.48312 14.48631 14.49485 14.50094 14.50312 14.51820 14.52372 14.53996 14.54515 14.55200 14.57409 14.61790 14.66422 14.66818 14.67716 14.68108 14.68412 14.68472 14.68717 14.69134 14.69636 14.70179 14.70235 14.70844 14.73103 14.75742 15.05484 15.05852 15.06520 15.06797 15.07090 15.07459 15.08273 15.08361 15.08507 15.08679 15.09003 15.09185 15.09463 15.14480 50.00673 50.02130 50.02244 50.03059 50.03733 50.04404 50.04689 50.06420 50.06846 50.07330 50.08275 50.09971 50.11497 50.14954 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 -0.837487 0.450846 0.308941 -0.767065 0.300364 -0.818047 0.286190 0.466544 0.518616 -0.888281 0.444957 -0.782076 0.482751 -0.891481 0.422517 0.461112 -0.765629 0.468862 0.284720 -0.751821 0.456416 0.305566 -0.877472 0.435648 0.430195 -0.756135 0.462522 0.305168 -0.933983 0.435505 0.516855 -0.750137 0.311289 0.443515 -0.858626 0.437488 0.406748 -0.844505 0.447341 0.378442 0.397325 0.456303 -0.00000 1.9404 3.1182 -7.0222 7.9246 -98.5218 -83.4109 -95.7668 -15.6424 -4.2308 6.9066 -5.9553 9.1556 -3.2003 -15.6424 -4.2308 6.9066 29.6690 21.6948 -50.1255 22.8925 50.3865 -180.4118 13.6024 10.4510 43.6262 10.8728 -3451.4767 -1674.7250 -1136.5257 -93.2392 -100.3041 -214.2055 56.9746 3.6879 77.9395 -892.4483 -642.3337 -462.8174 -39.9670 -29.8714 -35.0873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF228 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.780233 RMSD=5.790e-09 Dipole=1.2141696,-1.6308031,-2.3636514 Quadrupole=1.2896787,-1.5474649,0.2577862,-8.9586097,10.5836617,-3.6028435 PG=C01 [X(H28O14)] 0 -0.5143292479 -1.2201312756 -1.0429770335 0 1.6102027726 -1.7877607519 1.0461455742 0 4.0019266277 0.1161238443 -2.4793338223 0 -3.125836803 -2.2413400596 -0.8195839299 0 -3.5005803494 -3.0836335656 -1.1045669965 0 0.5000097367 0.2612854952 3.1422113193 0 0.7200258604 0.0916208686 4.0662216759 0 -2.9226649264 -2.3376545315 0.1432571951 0 1.3014799306 0.679876019 2.7388625878 0 0.6849688455 -1.9083396924 1.345418778 0 0.5574011981 -1.2041343641 2.0139409229 0 3.3190933706 0.227407333 -1.8065908584 0 2.4507795781 0.2019432741 -2.2832647711 0 2.7376754778 1.1603931852 1.9142536254 0 3.0075557003 0.3071718835 1.5194270303 0 2.5852605539 1.7393077839 1.1354139802 0 -4.2017878169 0.2435125498 -1.4191188885 0 -3.9062500419 -0.6771995289 -1.2487002273 0 -4.239100756 0.3204045299 -2.3804705931 0 3.257777693 -1.2381639057 0.5065492424 0 3.3357145694 -0.8059998712 -0.3750201202 0 4.0469244791 -1.7833927692 0.6112643396 0 -2.1411372767 0.4217255451 2.2669073896 0 -1.2279807484 0.4425082439 2.6168777706 0 -2.0532675006 0.7541568081 1.3482818037 0 0.0245105714 2.7496641076 -1.7082337497 0 -0.7282700137 2.3147845634 -1.2433530615 0 -0.3348573773 3.5347488919 -2.1386320263 0 -1.7801608607 1.1780697889 -0.402666144 0 -2.6617484487 1.0005003809 -0.797740385 0 -1.2710509278 0.362797615 -0.6142077951 0 -2.2682042986 -2.2973811156 1.7664209105 0 -1.3303572226 -2.4825504162 1.6047710813 0 -2.2793019736 -1.3333887367 1.9751359442 0 2.535539194 2.6023880603 -0.4619453425 0 1.6432054447 2.7120433036 -0.8474353285 0 2.9239221351 1.8616596354 -0.9664607897 0 0.8434854111 0.3110347744 -2.9009402004 0 0.3478541572 -0.2789147725 -2.295267898 0 -1.3618890332 -1.70146059 -1.1080993462 0 0.5764920945 1.2099323901 -2.6252261463 0 -0.1126057071 -1.4862104126 -0.1839557004