Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF7 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:-1.7101,-1.3637,.299;2.3601,-2.1333,.5952;1.1594,-2.3342,-1.0993;-1.0868,.8614,-3.1662;-1.1316,.7755,-4.1234;-1.7064,2.8935,-.0779;-2.3302,3.5749,.1919;-.7237,1.7671,-2.9792;-2.2561,2.1477,-.4204;2.6691,-1.5455,1.3274;3.5949,-1.7691,1.4651;1.6049,-3.0722,-.6463;.8926,-3.4851,-.1217;1.8108,.8375,.1553;2.2497,.0975,.62;1.1909,1.2521,.8082;-1.0774,-.3652,2.692;-1.8878,-.2953,3.2067;-1.3547,-.7035,1.802;.6643,-2.5237,3.087;1.4353,-2.1956,2.5883;.0488,-1.766,3.0882;-3.0767,.8396,-1.1976;-2.8468,.0501,-.6881;-2.499,.7925,-1.9833;-.5028,-3.8432,1.0294;-.0987,-3.4422,1.8361;-.7629,-4.7355,1.2774;.0683,1.9785,1.8374;-.3629,1.1874,2.2193;-.5857,2.3333,1.2029;.2641,-.73,-1.4169;.8076,-.0949,-.8955;-.1498,-.2117,-2.1394;2.424,2.8313,-1.6093;2.3138,2.1022,-.9654;2.5958,3.6072,-1.0673;-.1908,3.2473,-2.4145;.7405,3.1054,-2.1411;-.9797,-1.1139,-.3193;-.6976,3.2582,-1.5807;-1.5526,-2.3063,.4801; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520725/Gau-2035890.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520725/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF7/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 CONF7 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 2 2 3 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 13 14 14 14 14 16 17 17 17 17 20 20 20 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 19 40 42 10 12 12 32 5 8 25 34 7 9 31 41 38 23 11 15 21 13 26 15 16 33 36 29 18 19 22 30 21 22 27 24 25 27 28 42 30 31 33 34 40 36 37 39 39 41 1.6797 0.989 0.9726 0.9885 1.7301 0.9739 1.8643 0.9621 0.9935 1.8434 1.7562 0.9624 0.9877 1.7918 1.8464 1.6715 1.7288 0.9623 1.8373 1.8801 0.9762 1.844 0.9779 0.9912 1.7263 1.763 1.6873 0.9626 0.9916 1.8406 1.7733 0.975 0.9761 1.7294 0.9673 0.9763 0.9874 0.9619 1.9406 0.9786 0.9778 0.9852 0.9808 1.7027 0.979 0.9619 1.7867 0.9809 0.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 19 19 40 12 5 5 5 8 8 25 7 7 7 9 9 31 2 2 2 11 11 15 2 2 3 15 15 15 16 16 33 10 18 18 18 19 19 22 21 21 22 9 9 24 13 13 13 27 27 28 16 16 30 3 3 3 33 33 34 36 36 37 8 8 39 1 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 15 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 42 40 42 42 32 8 25 34 25 34 34 9 31 41 31 41 41 11 15 21 15 21 21 3 13 13 16 33 36 33 36 36 14 19 22 30 22 30 30 22 27 27 24 25 25 27 28 42 28 42 42 30 31 31 33 34 40 34 40 40 37 39 39 39 41 41 26 107.6885 100.373 103.9805 161.9919 106.5973 126.8338 123.5026 101.1458 104.595 90.6113 105.728 115.2419 116.2591 111.096 99.8406 107.5673 105.5834 100.0894 94.9336 118.8454 117.0681 114.6834 97.0194 99.3472 103.6957 106.5135 98.1247 135.7997 105.2751 107.2813 99.5721 164.1886 105.6232 117.0827 114.7196 96.0061 99.9119 118.5039 103.7734 99.0692 97.7516 105.5417 96.7357 104.1188 96.9774 123.069 94.5238 106.0667 97.5274 131.4028 100.5548 101.8533 104.5822 101.5159 141.5261 92.6939 106.3783 101.954 106.5981 104.4925 101.7667 102.2515 105.588 97.6422 104.8666 155.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 14 1 10 17 4 20 17 6 14 4 14 35 1 6 10 4 6 12 14 1 10 17 4 20 17 6 14 4 14 35 1 6 2 8 9 13 16 19 21 22 25 27 30 31 33 34 36 39 40 41 2 8 9 13 16 19 21 22 25 27 30 31 33 34 36 39 40 41 12 38 23 26 29 17 20 20 23 26 29 29 32 32 35 38 32 38 12 38 23 26 29 17 20 20 23 26 29 29 32 32 35 38 32 38 1 2 2 4 1 2 1 3 2 1 2 1 2 6 4 1 6 2 1 2 2 4 1 2 1 3 2 1 2 1 2 6 4 1 6 2 -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 -2 172.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.246 177.4732 171.7111 178.411 175.4748 168.3768 167.5534 170.3715 173.0621 173.2216 177.1654 172.586 168.9806 171.8508 178.9417 181.5148 171.6202 180.0345 188.0282 187.1124 191.9891 183.3358 181.9257 177.0858 181.1971 168.7476 173.7586 174.9603 175.4493 177.8217 175.5639 174.0103 179.299 181.2623 170.9336 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 40 40 40 42 42 42 19 19 19 42 42 42 19 40 5 5 8 8 34 34 5 5 5 8 8 8 25 25 25 5 5 25 25 34 34 7 7 31 31 41 41 7 7 9 9 41 41 7 7 9 9 31 31 11 11 15 15 21 21 32 32 12 12 12 2 11 21 2 2 11 11 15 15 2 2 2 3 3 3 16 33 36 15 15 33 33 36 36 15 15 15 16 16 16 36 36 36 15 15 16 16 33 33 18 18 19 19 30 30 18 18 19 19 22 22 21 21 21 22 22 22 13 27 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 26 26 26 35 35 35 35 17 17 17 17 17 17 32 32 32 32 32 32 42 42 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 38 38 12 12 12 12 12 12 12 12 32 32 32 15 15 15 20 20 20 20 20 20 26 26 26 26 26 26 15 15 15 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 26 26 26 26 26 26 42 42 42 38 38 38 38 18 22 30 18 22 30 3 33 34 3 33 34 26 26 9 24 9 24 9 24 3 33 40 3 33 40 3 33 40 39 41 39 41 39 41 24 25 24 25 24 25 16 30 16 30 16 30 8 39 8 39 8 39 3 13 3 13 3 13 2 13 33 34 40 14 14 14 22 27 22 27 22 27 27 28 42 27 28 42 10 10 10 30 31 30 31 30 31 3 34 40 3 34 40 3 34 40 37 39 37 39 37 39 21 27 21 27 21 27 16 31 16 31 16 31 13 28 42 13 28 42 1 1 1 8 41 8 41 158.7075 -81.5373 38.2118 -93.588 26.1672 145.9163 94.3 -8.0572 -119.652 -11.6787 -114.0359 134.3692 -57.793 53.5464 -138.0967 116.3436 -17.5863 -123.146 86.8605 -18.6991 -14.4991 127.1828 -127.6072 -138.0509 3.6309 108.8409 121.2219 -97.0963 8.1138 -103.4192 149.8038 122.4294 15.6524 30.4796 -76.2974 -122.9011 131.1248 5.7682 -100.2059 117.0642 11.0901 -162.5888 94.0764 76.4467 -26.8881 -30.8351 -134.1699 -126.4286 127.4436 -14.425 -120.5528 99.9358 -6.192 -134.2443 121.1451 -9.4699 -114.0805 105.7754 1.1649 -35.0077 66.4379 48.7262 -175.3088 -54.0534 38.1778 152.3522 -62.0705 -105.2876 -6.9144 145.2987 -116.328 -3.5219 94.8513 -7.1383 -121.0199 90.4877 -104.6437 141.4746 -7.0177 87.748 -20.9087 -133.7228 -45.0211 -152.2421 58.4867 -48.7343 162.8636 55.6426 -13.7472 -167.3823 80.2844 -122.5679 83.797 -28.5363 125.4252 -28.2099 -140.5432 -95.6356 160.0889 44.3395 -59.936 152.4617 48.1862 -168.0158 92.4798 82.4763 -17.0282 -19.8656 -119.3701 -169.9317 -66.2635 -58.1228 45.5453 42.6179 146.2861 4.1943 131.8085 -90.5372 108.8913 -123.4944 14.1598 -52.6829 44.9815 164.2357 -56.2 46.0243 -163.9337 -61.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1298.6766847657 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= 1.36D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00101 0.00196 0.00320 0.00327 0.00387 0.00439 0.00490 0.00552 0.00572 0.00589 0.00641 0.00736 0.00850 0.00959 0.01091 0.01213 0.01274 0.01363 0.01540 0.01783 0.01961 0.01981 0.02060 0.02368 0.02416 0.02607 0.02739 0.03155 0.03268 0.03339 0.03530 0.03648 0.03761 0.03787 0.03917 0.04134 0.04286 0.04346 0.04423 0.04505 0.04587 0.04642 0.04688 0.04737 0.04926 0.04965 0.05051 0.05099 0.05199 0.05240 0.05308 0.05458 0.05526 0.05624 0.05685 0.05822 0.05914 0.05923 0.05951 0.05980 0.06129 0.06136 0.06258 0.06337 0.06445 0.06478 0.06524 0.06636 0.06718 0.06739 0.06826 0.06882 0.07048 0.07094 0.07160 0.07268 0.07426 0.07546 0.07614 0.07956 0.08022 0.08092 0.08663 0.08886 0.09477 0.10026 0.10226 0.10810 0.11616 0.12450 0.12893 0.37372 0.38204 0.39823 0.43138 0.43326 0.44289 0.46311 0.47517 0.47890 0.48122 0.48482 0.48657 0.48928 0.49282 0.50111 0.50261 0.50370 0.51420 0.51917 0.52174 0.52838 0.54573 0.54930 0.54985 0.55014 0.55048 0.55099 0.59223 -2.93793914e-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 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 3.28957 1.86411 1.84644 1.86729 3.34648 1.84722 3.46200 1.82300 1.87026 3.47934 3.39330 1.82415 1.86640 3.41692 3.47209 3.28731 3.34435 1.82402 3.44575 3.50097 1.84847 3.49370 1.85220 1.86474 3.39583 3.33575 3.31921 1.82423 1.86935 3.47427 3.40535 1.84975 1.85024 3.35525 1.84005 1.84959 1.86568 1.82299 3.53852 1.85263 1.85270 1.85699 1.85241 3.33211 1.85526 1.82346 3.41042 1.85562 1.85052 1.91159 1.73613 1.82420 2.87721 1.86589 2.25502 2.15530 1.82461 1.77037 1.51909 1.84905 2.00978 2.03837 1.91164 1.78424 1.85537 1.85202 1.78687 1.69244 2.06448 2.07027 1.92874 1.68226 1.74323 1.82278 1.87087 1.67468 2.40516 1.83594 1.96768 1.50990 2.94136 1.84985 2.05468 2.01776 1.66471 1.74295 2.04350 1.82017 1.74018 1.70994 1.87792 1.67918 1.82306 1.73029 2.21013 1.51763 1.86290 1.73187 2.29874 1.74484 1.78885 1.82326 1.85969 2.48259 1.45691 1.87285 1.79215 1.82832 1.83471 1.80597 1.93466 1.81707 1.68686 1.84147 2.78428 2.95043 2.98686 3.06843 3.06683 3.10985 3.01792 2.97060 2.94707 3.02916 2.95058 3.01058 3.08623 2.93343 3.00706 3.00393 3.10457 3.11097 3.05880 3.14230 3.30478 3.27103 3.35698 3.23301 3.17126 3.07595 3.18320 2.93394 3.00467 3.06245 3.09124 3.06411 3.05494 3.07124 3.20387 3.19184 2.97565 2.79966 -1.38729 0.66861 -1.59620 0.50004 2.55594 1.75126 -0.09398 -2.04461 -0.11459 -1.95983 2.37272 -0.97730 0.99766 -2.43899 1.96515 -0.23766 -2.11670 1.52061 -0.35844 -0.57673 2.23621 -2.19147 -2.68679 0.12615 1.98166 1.78667 -1.68358 0.17193 -1.76881 2.65393 2.05935 0.19890 0.52545 -1.33500 -2.18940 2.23829 0.04138 -1.81411 1.96467 0.10918 -2.83634 1.64949 1.36022 -0.43713 -0.54180 -2.33916 -2.13404 2.32161 -0.15104 -1.97858 1.83226 0.00472 -2.31038 2.13762 -0.11202 -1.94721 1.82945 -0.00575 -0.41096 1.36844 0.58175 -3.03206 -1.18687 0.44566 2.47293 -1.34157 -1.80121 -0.07386 2.53340 -2.02244 0.02442 1.75177 -0.08966 -2.14567 1.63465 -1.78453 2.44264 -0.06023 1.67556 -0.20838 -1.80308 -0.65231 -2.52056 1.11504 -0.75321 2.70264 0.83439 -0.16931 -3.04145 1.30888 -2.06013 1.35091 -0.58194 2.23683 -0.63531 -2.56816 -1.64582 2.62823 1.20310 -0.80604 3.02097 1.01184 -2.99303 1.53925 1.37749 -0.37342 -0.40094 -2.15185 -3.02123 -1.20428 -1.05554 0.76141 0.68361 2.50056 0.02120 2.35230 -1.49907 1.85553 -2.09655 0.33526 -1.03834 0.68553 2.82154 -1.21614 0.53908 3.10010 -1.42787 0.00000 -0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 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0.00020 0.00043 -0.00011 0.00002 -0.00003 0.00011 0.00014 0.00046 0.00007 -0.00001 -0.00007 -0.00035 0.00047 0.00037 0.00006 0.00009 -0.00003 -0.00018 -0.00021 -0.00004 -0.00001 0.00009 0.00036 -0.00025 0.00017 0.00015 0.00011 0.00005 -0.00000 0.00003 -0.00010 0.00017 0.00017 -0.00020 0.00001 0.00003 0.00013 0.00032 0.00028 0.00030 0.00012 -0.00011 -0.00011 -0.00011 -0.00019 -0.00018 -0.00019 -0.00009 -0.00001 -0.00027 -0.00021 -0.00013 -0.00039 -0.00033 -0.00046 0.00012 0.00017 0.00023 0.00029 -0.00013 -0.00008 0.00099 -0.00025 -0.00018 0.00102 -0.00022 -0.00015 0.00097 -0.00027 -0.00020 -0.00019 -0.00023 -0.00027 -0.00031 0.00016 0.00012 -0.00004 -0.00001 0.00042 0.00045 -0.00022 -0.00019 -0.00026 -0.00030 -0.00045 -0.00049 -0.00015 -0.00019 0.00047 -0.00001 0.00057 0.00008 0.00037 -0.00011 0.00004 0.00014 -0.00018 -0.00008 -0.00003 0.00007 -0.00129 -0.00153 0.00177 0.00069 0.00171 0.00074 0.00060 0.00066 0.00014 0.00003 0.00013 0.00002 0.00004 -0.00007 0.00008 0.00004 -0.00005 0.00018 0.00014 0.00006 -0.00061 -0.00052 -0.00118 0.00025 0.00024 0.00036 0.00036 0.00062 0.00062 -0.00037 0.00044 -0.00003 -0.00049 0.00032 -0.00016 -0.00037 0.00044 -0.00004 0.00034 0.00020 -0.00014 -0.00028 -0.00020 -0.00035 0.00030 0.00039 0.00026 0.00035 0.00043 0.00052 -0.00008 0.00011 -0.00013 0.00006 -0.00043 -0.00023 -0.00027 -0.00037 -0.00048 -0.00031 -0.00040 -0.00052 0.00027 0.00042 0.00033 -0.00021 -0.00018 -0.00021 -0.00018 -0.00017 0.00000 0.00001 -0.00011 0.00053 0.00002 -0.00069 -0.00002 -0.00003 -0.00029 -0.00037 -0.00001 -0.00002 -0.00019 -0.00029 0.00004 -0.00008 -0.00002 0.00008 -0.00085 -0.00001 -0.00063 -0.00002 -0.00006 -0.00061 0.00014 0.00040 -0.00001 0.00000 -0.00046 -0.00080 0.00004 -0.00000 0.00007 -0.00005 -0.00001 -0.00003 -0.00002 -0.00042 0.00001 -0.00003 0.00003 0.00000 -0.00032 -0.00004 -0.00002 -0.00065 0.00001 -0.00002 -0.00011 -0.00011 0.00003 0.00002 0.00004 -0.00009 -0.00011 -0.00015 0.00024 0.00013 -0.00002 -0.00016 -0.00006 0.00035 -0.00010 0.00003 0.00012 0.00008 -0.00018 -0.00008 -0.00008 0.00015 0.00021 0.00017 0.00003 -0.00023 -0.00006 0.00004 -0.00003 0.00019 0.00009 0.00003 -0.00004 0.00002 0.00007 -0.00002 -0.00010 -0.00000 0.00003 -0.00022 0.00010 -0.00017 -0.00005 0.00001 -0.00018 0.00001 0.00004 -0.00003 0.00004 0.00006 0.00016 0.00018 0.00009 -0.00017 0.00009 0.00017 -0.00001 0.00009 -0.00006 -0.00006 -0.00004 0.00009 0.00018 0.00021 0.00010 0.00002 -0.00070 -0.00036 -0.00037 0.00000 -0.00026 0.00029 0.00039 -0.00009 -0.00023 0.00004 0.00003 0.00009 0.00036 0.00020 0.00018 -0.00012 0.00026 -0.00008 -0.00015 -0.00022 -0.00045 -0.00007 0.00002 -0.00014 0.00049 0.00033 -0.00008 -0.00001 0.00002 -0.00036 0.00002 -0.00006 -0.00042 0.00023 -0.00016 -0.00041 0.00003 0.00008 0.00010 0.00003 0.00009 0.00011 -0.00029 -0.00013 -0.00017 -0.00004 0.00012 0.00008 0.00038 0.00024 -0.00010 0.00012 -0.00024 -0.00003 0.00002 0.00024 0.00014 -0.00024 -0.00011 -0.00008 -0.00046 -0.00033 0.00006 -0.00032 -0.00019 0.00045 0.00028 0.00049 0.00031 0.00036 0.00019 0.00004 0.00006 -0.00009 -0.00007 0.00000 0.00002 0.00032 0.00009 0.00009 -0.00014 0.00009 -0.00014 -0.00011 -0.00030 -0.00029 -0.00048 0.00002 -0.00017 -0.00002 -0.00006 0.00002 -0.00002 0.00008 0.00003 -0.00047 -0.00022 0.00032 0.00001 0.00017 0.00010 0.00026 0.00023 -0.00058 -0.00045 -0.00071 -0.00057 -0.00047 -0.00033 0.00022 0.00043 0.00028 -0.00005 0.00016 0.00001 0.00018 0.00029 0.00021 0.00011 -0.00004 -0.00011 -0.00026 -0.00002 -0.00017 -0.00014 0.00003 0.00007 0.00010 0.00027 0.00031 -0.00009 0.00008 0.00012 0.00035 0.00038 0.00015 0.00018 0.00020 0.00023 -0.00044 -0.00020 -0.00031 -0.00007 -0.00016 0.00008 0.00000 0.00026 -0.00008 0.00018 -0.00015 0.00010 -0.00000 -0.00014 -0.00004 0.00002 -0.00012 -0.00002 -0.00014 -0.00032 -0.00027 0.00013 0.00041 0.00016 0.00043 -0.00023 0.00003 -0.00002 -0.00006 0.00037 0.00001 -0.00013 -0.00001 -0.00002 0.00014 -0.00024 -0.00001 0.00002 0.00004 0.00012 -0.00002 -0.00022 -0.00001 0.00075 -0.00016 0.00000 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0.00052 0.00023 0.00009 0.00016 -0.00018 -0.00035 0.00005 0.00007 -0.00009 0.00051 0.00014 -0.00028 -0.00008 -0.00002 -0.00001 -0.00015 -0.00010 -0.00009 -0.00039 -0.00014 -0.00044 -0.00025 -0.00000 -0.00031 0.00005 -0.00022 0.00002 0.00029 -0.00001 0.00026 -0.00011 0.00016 0.00112 -0.00049 -0.00030 0.00094 -0.00068 -0.00048 0.00103 -0.00059 -0.00039 0.00026 0.00005 0.00022 0.00001 0.00052 0.00030 0.00000 0.00006 0.00032 0.00038 -0.00022 -0.00017 0.00006 -0.00021 -0.00036 -0.00063 -0.00006 -0.00033 0.00036 -0.00031 0.00027 -0.00040 0.00039 -0.00028 0.00002 0.00008 -0.00016 -0.00011 0.00005 0.00010 -0.00176 -0.00175 0.00209 0.00071 0.00188 0.00085 0.00087 0.00089 -0.00044 -0.00042 -0.00058 -0.00055 -0.00043 -0.00040 0.00030 0.00047 0.00023 0.00014 0.00031 0.00007 -0.00043 -0.00023 -0.00097 0.00035 0.00020 0.00025 0.00010 0.00060 0.00045 -0.00050 0.00048 0.00004 -0.00040 0.00059 0.00015 -0.00047 0.00052 0.00008 0.00069 0.00058 0.00002 -0.00010 -0.00000 -0.00012 -0.00014 0.00019 -0.00005 0.00028 0.00027 0.00060 -0.00008 0.00037 -0.00021 0.00024 -0.00058 -0.00013 -0.00027 -0.00051 -0.00052 -0.00029 -0.00053 -0.00054 0.00013 0.00010 0.00006 -0.00007 0.00023 -0.00005 0.00025 3.28934 1.86415 1.84643 1.86723 3.34685 1.84722 3.46186 1.82299 1.87023 3.47948 3.39306 1.82414 1.86642 3.41697 3.47220 3.28729 3.34413 1.82401 3.44650 3.50080 1.84848 3.49358 1.85213 1.86470 3.39506 3.33568 3.31943 1.82422 1.86936 3.47409 3.40509 1.84976 1.85026 3.35506 1.84004 1.84958 1.86570 1.82298 3.53865 1.85265 1.85268 1.85705 1.85242 3.33176 1.85525 1.82345 3.41006 1.85563 1.85051 1.91134 1.73614 1.82416 2.87738 1.86594 2.25499 2.15559 1.82456 1.77030 1.51884 1.84902 2.00999 2.03858 1.91193 1.78414 1.85479 1.85211 1.78684 1.69234 2.06434 2.07017 1.92902 1.68242 1.74320 1.82274 1.87075 1.67475 2.40517 1.83575 1.96765 1.51034 2.94142 1.84986 2.05477 2.01787 1.66448 1.74272 2.04356 1.82018 1.73981 1.71001 1.87768 1.67901 1.82307 1.73022 2.20994 1.51787 1.86292 1.73177 2.29880 1.74499 1.78923 1.82330 1.85936 2.48237 1.45746 1.87297 1.79219 1.82863 1.83473 1.80551 1.93495 1.81767 1.68696 1.84159 2.78427 2.94984 2.98664 3.06852 3.06690 3.10958 3.01815 2.97063 2.94745 3.02930 2.95068 3.01071 3.08630 2.93361 3.00705 3.00407 3.10445 3.11132 3.05908 3.14190 3.30473 3.27073 3.35702 3.23308 3.17111 3.07647 3.18342 2.93403 3.00484 3.06227 3.09089 3.06416 3.05501 3.07115 3.20439 3.19198 2.97537 2.79958 -1.38732 0.66859 -1.59635 0.49994 2.55585 1.75087 -0.09411 -2.04506 -0.11484 -1.95983 2.37241 -0.97725 0.99743 -2.43898 1.96544 -0.23766 -2.11643 1.52050 -0.35828 -0.57560 2.23571 -2.19176 -2.68585 0.12547 1.98118 1.78770 -1.68417 0.17154 -1.76855 2.65397 2.05957 0.19890 0.52597 -1.33470 -2.18940 2.23835 0.04171 -1.81373 1.96445 0.10901 -2.83628 1.64928 1.35987 -0.43776 -0.54186 -2.33949 -2.13368 2.32129 -0.15076 -1.97897 1.83265 0.00444 -2.31035 2.13769 -0.11218 -1.94732 1.82949 -0.00564 -0.41272 1.36669 0.58384 -3.03135 -1.18499 0.44651 2.47380 -1.34068 -1.80165 -0.07428 2.53282 -2.02299 0.02399 1.75136 -0.08936 -2.14520 1.63488 -1.78440 2.44295 -0.06016 1.67513 -0.20861 -1.80404 -0.65196 -2.52036 1.11529 -0.75311 2.70324 0.83484 -0.16982 -3.04098 1.30892 -2.06053 1.35150 -0.58179 2.23637 -0.63479 -2.56808 -1.64513 2.62881 1.20312 -0.80613 3.02097 1.01172 -2.99317 1.53944 1.37744 -0.37314 -0.40067 -2.15125 -3.02131 -1.20391 -1.05575 0.76165 0.68302 2.50042 0.02093 2.35179 -1.49959 1.85524 -2.09708 0.33472 -1.03821 0.68563 2.82160 -1.21621 0.53930 3.10005 -1.42762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.001315 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.113511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 13 14 14 14 14 16 17 17 17 17 20 20 20 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 19 40 42 10 12 12 32 5 8 25 34 7 9 31 41 38 23 11 15 21 13 26 15 16 33 36 29 18 19 22 30 21 22 27 24 25 27 28 42 30 31 33 34 40 36 37 39 39 41 1.7408 0.9864 0.9771 0.9881 1.7709 0.9775 1.832 0.9647 0.9897 1.8412 1.7957 0.9653 0.9877 1.8082 1.8373 1.7396 1.7698 0.9652 1.8234 1.8526 0.9782 1.8488 0.9801 0.9868 1.797 1.7652 1.7565 0.9653 0.9892 1.8385 1.802 0.9788 0.9791 1.7755 0.9737 0.9788 0.9873 0.9647 1.8725 0.9804 0.9804 0.9827 0.9803 1.7633 0.9818 0.9649 1.8047 0.982 0.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 19 19 40 12 5 5 5 8 8 25 7 7 7 9 9 31 2 2 2 11 11 15 2 2 3 15 15 15 16 16 33 10 18 18 18 19 19 22 21 21 22 9 9 24 13 13 13 27 27 28 16 16 30 3 3 3 33 33 34 36 36 37 8 8 39 1 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 15 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 42 40 42 42 32 8 25 34 25 34 34 9 31 41 31 41 41 11 15 21 15 21 21 3 13 13 16 33 36 33 36 36 14 19 22 30 22 30 30 22 27 27 24 25 25 27 28 42 28 42 42 30 31 31 33 34 40 34 40 40 37 39 39 39 41 41 26 109.5262 99.4729 104.519 164.8517 106.9073 129.2032 123.4895 104.5425 101.4347 87.0377 105.9425 115.152 116.7899 109.529 102.2297 106.3051 106.1131 102.3799 96.9698 118.2859 118.618 110.5088 96.3861 99.8797 104.4377 107.1927 95.9521 137.8057 105.1915 112.7396 86.5108 168.5275 105.9884 117.7244 115.609 95.381 99.8638 117.084 104.2881 99.7048 97.9723 107.5971 96.2099 104.4538 99.138 126.6311 86.9538 106.7366 99.2286 131.7079 99.9719 102.4933 104.4649 106.5523 142.242 83.475 107.3064 102.6825 104.755 105.121 103.4746 110.8481 104.1104 96.6497 105.5082 159.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 6 12 14 1 10 17 4 20 17 6 14 4 14 35 1 6 10 4 6 12 14 1 10 17 4 20 17 6 14 4 14 35 1 2 8 9 13 16 19 21 22 25 27 30 31 33 34 36 39 40 41 2 8 9 13 16 19 21 22 25 27 30 31 33 34 36 39 40 12 38 23 26 29 17 20 20 23 26 29 29 32 32 35 38 32 38 12 38 23 26 29 17 20 20 23 26 29 29 32 32 35 38 32 1 2 2 4 1 2 1 3 2 1 2 1 2 6 4 1 6 2 1 2 2 4 1 2 1 3 2 1 2 1 2 6 4 1 6 -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 -2 169.0473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1342 175.8084 175.7163 178.1813 172.9144 170.2026 168.8547 173.5579 169.056 172.4937 176.8281 168.0734 172.2916 172.1124 177.8788 178.2456 175.2564 180.0406 189.35 187.4162 192.3407 185.2378 181.6998 176.239 182.3837 168.1022 172.1552 175.4654 177.1148 175.5606 175.035 175.9691 183.5684 182.8787 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 40 40 40 42 42 42 19 19 19 42 42 42 19 40 5 5 8 8 34 34 5 5 5 8 8 8 25 25 25 5 5 25 25 34 34 7 7 31 31 41 41 7 7 9 9 41 41 7 7 9 9 31 31 11 11 15 15 21 21 32 32 12 12 12 2 11 21 2 2 11 11 15 15 2 2 2 3 3 3 16 33 36 15 15 33 33 36 36 15 15 15 16 16 16 36 36 36 15 15 16 16 33 33 18 18 19 19 30 30 18 18 19 19 22 22 21 21 21 22 22 22 13 27 28 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 26 26 26 35 35 35 17 17 17 17 17 17 32 32 32 32 32 32 42 42 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 38 38 12 12 12 12 12 12 12 12 32 32 32 15 15 15 20 20 20 20 20 20 26 26 26 26 26 26 15 15 15 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 26 26 26 26 26 26 42 42 42 38 38 38 18 22 30 18 22 30 3 33 34 3 33 34 26 26 9 24 9 24 9 24 3 33 40 3 33 40 3 33 40 39 41 39 41 39 41 24 25 24 25 24 25 16 30 16 30 16 30 8 39 8 39 8 39 3 13 3 13 3 13 2 13 33 34 40 14 14 14 22 27 22 27 22 27 27 28 42 27 28 42 10 10 10 30 31 30 31 30 31 3 34 40 3 34 40 3 34 40 37 39 37 39 37 39 21 27 21 27 21 27 16 31 16 31 16 31 13 28 42 13 28 42 1 1 1 8 41 8 160.4087 -79.4861 38.3083 -91.4553 28.65 146.4444 100.3396 -5.3845 -117.1478 -6.5656 -112.2897 135.947 -55.9952 57.1616 -139.7441 112.5947 -13.6166 -121.2778 87.1243 -20.5369 -33.0441 128.1252 -125.5617 -153.9415 7.2278 113.5409 102.3687 -96.462 9.8511 -101.3452 152.0588 117.9919 11.3959 30.1062 -76.4898 -125.4433 128.2447 2.371 -103.941 112.5674 6.2554 -162.5104 94.5089 77.9351 -25.0455 -31.0431 -134.0238 -122.2715 133.0182 -8.6538 -113.3641 104.9808 0.2705 -132.3747 122.4764 -6.4181 -111.567 104.8197 -0.3292 -23.5463 78.406 33.3319 -173.7244 -68.0027 25.5345 141.6886 -76.8662 -103.2018 -4.232 145.153 -115.8772 1.399 100.3688 -5.1372 -122.9378 93.6583 -102.2463 139.9531 -3.4507 96.0025 -11.9391 -103.3086 -37.3749 -144.4176 63.8872 -43.1556 154.8497 47.8069 -9.7009 -174.2625 74.9931 -118.0369 77.4015 -33.3429 128.1611 -36.4005 -147.1449 -94.2986 150.5864 68.9326 -46.1824 173.0891 57.9741 -171.4879 88.1924 78.9245 -21.3952 -22.9721 -123.2917 -173.1037 -69.0001 -60.4781 43.6255 39.1677 143.2713 1.2146 134.7767 -85.8905 106.3142 -120.1237 19.209 -59.4926 39.2779 161.6624 -69.6797 30.8869 177.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0458598070 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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0.4182353 0.2424729 0.2308798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.61D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 7.15146720e-01 -1.23367911e+00 4.80949756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.002715665 0.001401008 -0.000803543 0.000059706 -0.000657084 -0.000692747 -0.001548648 0.002777272 -0.001603535 -0.001430876 -0.000605541 0.000850811 -0.000284571 -0.000530510 -0.002612424 0.002343720 0.000149212 -0.000409703 -0.001749756 0.002209404 0.000966555 0.000005454 0.000141398 -0.000557570 -0.000697392 -0.000349823 -0.000357948 -0.001675075 0.001200493 0.001207877 0.002885505 -0.000322975 0.000808364 0.002136084 -0.001395052 -0.000894878 -0.002326865 -0.001162420 0.001284547 0.001145615 0.000931901 -0.000778267 0.000406549 -0.001297595 0.000817173 0.000658045 -0.000058933 0.000362052 0.002313986 -0.000070614 0.001270170 -0.002118662 0.000346488 0.001871925 -0.000672801 -0.000346722 -0.000868986 0.000246591 -0.001835324 0.001712670 0.002875228 0.001109210 -0.001607245 -0.002083584 0.002672819 0.000281928 -0.002115751 0.001354430 0.000168543 0.000908032 -0.003572096 0.002495135 0.001991709 -0.000467291 -0.002496509 -0.000562279 0.001513334 -0.002541290 0.000296975 -0.000133629 0.001371725 -0.000936593 -0.002742340 0.000376668 0.002069954 0.002333516 0.001507303 -0.001309575 -0.002075201 0.001369263 -0.001918147 0.001214957 -0.001860768 0.000760732 -0.002000643 -0.000757971 0.001081202 0.000881881 -0.000087524 -0.000667963 0.000399724 -0.000228776 0.000016301 0.000062582 -0.003285300 -0.000602725 -0.002966525 0.002063707 0.001476013 0.003035610 0.001416145 0.000002951 0.001616957 -0.002100459 0.001987058 0.000143422 0.000160400 0.000509011 -0.000260905 -0.001213780 -0.001750098 -0.000116001 0.002863757 0.000990604 -0.002528392 0.000532502 0.003572096 0.001527945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74694105120 -1070.74694451320 -0.000003461995 -1070.74694449285 0.000000020348 -1070.74694456280 -0.000000069949 -1070.74694456363 -0.000000000830 -1070.74694456365 -0.000000000021 -1070.74694456 6 1.067090027636e+03 -5.118901399309e+03 1.687096409091e+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) PT33705.500S Tue Nov 5 05:23:16 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 -0.790694 0.412003 0.360308 -0.797409 0.353384 -0.739464 0.333700 0.424217 0.407613 -0.758061 0.341034 -0.717522 0.379479 -0.826320 0.398393 0.415767 -0.781393 0.336490 0.446087 -0.738911 0.375408 0.369379 -0.693756 0.345369 0.367446 -0.779806 0.406460 0.352738 -0.796285 0.401576 0.397844 -0.877846 0.429063 0.443216 -0.733831 0.410679 0.310461 -0.782817 0.426181 0.420097 0.370013 0.379709 -0.00000 -19.12958 -19.12952 -19.12885 -19.12818 -19.12814 -19.12278 -19.11934 -19.11891 -19.11743 -19.11655 -19.11548 -19.11430 -19.11248 -19.11095 -1.02989 -1.02465 -1.02123 -1.01829 -1.01692 -1.01369 -1.01136 -1.00640 -1.00358 -0.99974 -0.99814 -0.99206 -0.99108 -0.98766 -0.54789 -0.54278 -0.54161 -0.53971 -0.53810 -0.53526 -0.53377 -0.53103 -0.52622 -0.52456 -0.52361 -0.52184 -0.51880 -0.51797 -0.44883 -0.43537 -0.42938 -0.41905 -0.41747 -0.41071 -0.40033 -0.39684 -0.39615 -0.39281 -0.38193 -0.37791 -0.37540 -0.36197 -0.33008 -0.32932 -0.32788 -0.32722 -0.32626 -0.32298 -0.32239 -0.32148 -0.31944 -0.31905 -0.31739 -0.31684 -0.31608 -0.31301 0.00008 0.02619 0.03828 0.04330 0.05814 0.06149 0.07197 0.08331 0.08861 0.10105 0.10320 0.10749 0.11279 0.11506 0.11655 0.12627 0.13186 0.14041 0.14252 0.14813 0.14914 0.15047 0.15407 0.15967 0.17047 0.17557 0.17892 0.18108 0.18757 0.18971 0.19289 0.20286 0.20445 0.20718 0.21135 0.21472 0.22283 0.22520 0.23004 0.23217 0.23424 0.23882 0.24164 0.24353 0.24733 0.25584 0.26040 0.26466 0.26931 0.27122 0.27343 0.27396 0.27559 0.27708 0.28088 0.28143 0.28243 0.29034 0.29340 0.29831 0.30184 0.30310 0.30665 0.31590 0.32486 0.33209 0.33810 0.34500 0.35515 0.36312 0.37933 0.40598 0.42169 0.43637 0.45233 0.45849 0.46830 0.47479 0.48261 0.48376 0.49282 0.50012 0.51237 0.51509 0.52887 0.53433 0.54162 0.55103 0.55530 0.56012 0.56562 0.57936 0.58136 0.58699 0.58895 0.60037 0.61306 0.61993 0.62599 0.62915 0.63390 0.64343 0.65006 0.65760 0.66327 0.66874 0.67971 0.68526 0.69325 0.70461 0.71816 0.72726 0.93941 0.94351 0.95960 0.96234 0.97291 0.98644 0.98894 0.99455 1.00003 1.00700 1.01367 1.01787 1.02620 1.03478 1.03829 1.04830 1.05341 1.05436 1.05838 1.06284 1.06917 1.07057 1.07172 1.07682 1.08589 1.09067 1.09947 1.10034 1.10975 1.11154 1.11783 1.12732 1.13104 1.13373 1.14158 1.14976 1.15764 1.17097 1.17339 1.18053 1.19472 1.20634 1.22386 1.25374 1.26454 1.27245 1.28155 1.29188 1.29885 1.30203 1.30917 1.31290 1.31870 1.32623 1.33416 1.34645 1.35525 1.35818 1.37351 1.37721 1.37903 1.39296 1.39889 1.40119 1.41197 1.41856 1.42631 1.43615 1.44429 1.45040 1.46456 1.47432 1.48229 1.48785 1.49192 1.50197 1.50638 1.51159 1.52334 1.53288 1.54807 1.57093 1.57422 1.58319 1.59589 1.59938 1.60945 1.62545 1.63390 1.63800 1.64668 1.66428 1.68070 1.68922 1.69766 1.71363 1.71813 1.73131 1.73742 1.74427 1.75866 1.76880 1.77540 1.78705 1.79447 1.80356 1.82147 1.82428 1.84016 1.84467 1.86517 1.89133 2.03026 2.03605 2.03928 2.04281 2.05714 2.06349 2.16891 2.19576 2.24420 2.26380 2.26961 2.28778 2.29349 2.30753 2.31835 2.34313 2.34644 2.35685 2.36950 2.38455 2.40493 2.42334 2.43566 2.43932 2.44798 2.46836 2.47397 2.50795 2.53000 2.54958 2.57852 2.58357 2.59620 2.61129 2.68571 2.69273 2.70500 2.70670 2.71783 2.72345 2.73334 2.73852 2.74855 2.75778 2.76729 2.78394 2.79198 2.80233 2.81308 2.82558 2.83349 2.85190 2.86552 2.90209 2.90880 2.91788 3.06510 3.07137 3.07757 3.08025 3.08448 3.09127 3.09178 3.09261 3.09469 3.10097 3.10997 3.11893 3.12742 3.13332 3.13585 3.14925 3.15644 3.16188 3.16499 3.16565 3.17505 3.18127 3.18821 3.19405 3.20011 3.20861 3.21441 3.22398 3.28650 3.30181 3.30580 3.30974 3.31241 3.32488 3.33029 3.33931 3.34057 3.34570 3.35260 3.36660 3.37557 3.40956 3.69588 3.70538 3.71289 3.71542 3.72244 3.72787 3.73083 3.74102 3.74507 3.75361 3.75580 3.76627 3.79304 3.80166 3.91504 3.91629 3.92473 3.92915 3.93238 3.93845 3.94012 3.94266 3.94828 3.95274 3.96257 3.97659 3.98702 4.02210 5.00484 5.01561 5.01956 5.02714 5.03258 5.04281 5.05214 5.05762 5.06800 5.07335 5.08688 5.11203 5.11723 5.13361 5.37000 5.38561 5.40393 5.41534 5.42766 5.43761 5.45409 5.46244 5.47386 5.48517 5.49381 5.50626 5.52811 5.58502 5.65271 5.65943 5.66264 5.66754 5.67652 5.68997 5.69382 5.71853 5.72119 5.72674 5.75215 5.76616 5.78347 5.80322 49.88200 49.90009 49.91173 49.91610 49.92195 49.92461 49.92932 49.93581 49.94412 49.94971 49.95480 49.96648 49.96784 49.99478 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 -0.799053 0.408095 0.368785 -0.784899 0.355953 -0.728867 0.334350 0.406001 0.395685 -0.752236 0.345234 -0.742572 0.387992 -0.820997 0.405585 0.402501 -0.756868 0.336298 0.424786 -0.750177 0.381097 0.372571 -0.714944 0.359065 0.373007 -0.774989 0.392624 0.366164 -0.784527 0.389017 0.393530 -0.846821 0.404532 0.446704 -0.751963 0.417786 0.322330 -0.784198 0.417926 0.399230 0.380042 0.406221 -0.00000 9.01435471e-01 -1.06582787e+00 1.35485790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2912 -2.7091 0.3444 3.5647 -96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123 -1.6329 7.5276 -5.8947 -2.4168 -4.8183 -0.0123 63.5542 42.9855 -40.9294 46.7335 -40.6821 -27.1777 -54.7771 -44.4639 70.4204 13.7124 -3823.3061 -1505.5804 -1416.5074 -32.8151 -301.6250 -22.3274 -16.9596 153.4903 1.4006 -648.9245 -708.3508 -439.7516 83.3316 -73.6899 -51.9400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7469446 8.503E-9 2.097E-5 4.747425,1.460909,-6.208334,1.8649993,-2.6042392,-0.4412692 C01 [X(H28O14)] -0.8975732 -0.7791004 0.7445108 0.000002191 -0.000001765 -0.000014017 0.000024957 0.000039665 0.000047727 0.000041287 0.000047035 -0.000022666 0.000025166 0.000009096 0.000014764 0.000002018 -0.000003435 0.000014566 -0.000007251 -0.000040460 0.000014613 0.000006781 -0.000015557 -0.000002122 -0.000020817 -0.000015029 -0.000016647 0.000004574 0.000048328 -0.000012548 -0.000006260 -0.000045402 -0.000022602 -0.000016641 0.000015380 -0.000000304 -0.000065855 -0.000026099 0.000019217 0.000015103 0.000003116 -0.000000279 0.000015676 0.000021644 -0.000010465 -0.000042266 0.000006904 0.000038192 0.000034529 -0.000045418 -0.000025095 0.000010746 0.000011640 0.000008619 0.000004892 -0.000009328 -0.000016052 0.000008450 0.000003882 0.000007437 -0.000011341 0.000024549 0.000015147 0.000015683 -0.000005909 -0.000034588 0.000003329 -0.000001704 0.000007002 0.000005809 -0.000052141 -0.000010651 0.000000218 0.000043876 -0.000006729 -0.000005583 0.000008961 0.000000662 -0.000005782 0.000013861 0.000004072 -0.000010693 -0.000018943 -0.000035478 0.000010918 0.000014182 0.000008607 -0.000042419 -0.000001883 -0.000009852 0.000002611 -0.000002186 -0.000002916 0.000015172 0.000011609 0.000018741 -0.000018256 -0.000040653 0.000030966 0.000008766 0.000005108 -0.000009012 -0.000002599 0.000000369 -0.000000960 -0.000023135 0.000024115 0.000006554 0.000001637 0.000025327 -0.000031584 0.000008552 -0.000026015 0.000007684 0.000006183 -0.000020628 0.000030205 -0.000001426 -0.000008190 -0.000007403 -0.000015872 0.000012873 0.000009565 0.000005400 0.000005511 -0.000010538 0.000015548 -0.000016286 -0.000001832 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:-1.6183,-1.3946,.2395;2.364,-2.1408,.5717;1.0939,-2.2494,-1.1169;-1.1421,.9142,-3.209;-1.1881,.8092,-4.1669;-1.7731,2.8836,-.0753;-2.4257,3.5494,.1748;-.7896,1.8225,-3.0356;-2.2892,2.1046,-.395;2.6725,-1.5698,1.3169;3.604,-1.7843,1.4508;1.508,-3.0297,-.6984;.7909,-3.4313,-.168;1.8817,.9092,.3082;2.2467,.1031,.7296;1.2277,1.2967,.9375;-1.1452,-.3761,2.7223;-1.9674,-.3522,3.2275;-1.3877,-.7083,1.8226;.6775,-2.4756,3.0935;1.4389,-2.151,2.571;.0456,-1.7278,3.09;-3.0256,.6817,-1.1468;-2.7332,-.1004,-.6458;-2.4637,.6826,-1.9482;-.533,-3.8548,1.0509;-.1217,-3.4792,1.866;-.844,-4.7391,1.2789;-.0258,2.034,1.9225;-.4541,1.229,2.2827;-.6563,2.3665,1.2493;.3859,-.5956,-1.4633;.8968,.0465,-.9226;-.0883,-.0844,-2.1522;2.4253,2.6504,-1.7356;2.3264,2.0242,-.986;2.916,3.399,-1.3752;-.2055,3.3161,-2.3618;.7254,3.1208,-2.1178;-.8744,-1.1237,-.3488;-.7112,3.2683,-1.5245;-1.4399,-2.3333,.4437; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF7 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:-1.6183,-1.3946,.2395;2.364,-2.1408,.5717;1.0939,-2.2494,-1.117;-1.1421,.9142,-3.209;-1.1881,.8092,-4.1669;-1.7731,2.8836,-.0753;-2.4257,3.5494,.1748;-.7896,1.8225,-3.0356;-2.2892,2.1046,-.395;2.6725,-1.5698,1.3169;3.604,-1.7843,1.4508;1.508,-3.0297,-.6984;.7909,-3.4313,-.168;1.8817,.9092,.3082;2.2467,.1031,.7296;1.2277,1.2967,.9375;-1.1452,-.3761,2.7223;-1.9674,-.3522,3.2275;-1.3877,-.7083,1.8226;.6775,-2.4756,3.0935;1.4389,-2.151,2.571;.0456,-1.7278,3.09;-3.0256,.6817,-1.1468;-2.7332,-.1004,-.6458;-2.4637,.6826,-1.9482;-.533,-3.8548,1.0509;-.1217,-3.4792,1.866;-.844,-4.7391,1.2789;-.0258,2.034,1.9225;-.4541,1.229,2.2827;-.6563,2.3665,1.2493;.3859,-.5956,-1.4633;.8968,.0465,-.9226;-.0883,-.0844,-2.1522;2.4253,2.6504,-1.7356;2.3264,2.0242,-.986;2.916,3.399,-1.3752;-.2055,3.3161,-2.3618;.7254,3.1208,-2.1178;-.8744,-1.1237,-.3488;-.7112,3.2683,-1.5245;-1.4399,-2.3333,.4437; Optimization 14H2O CONF7 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/CONF7/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 2 2 3 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 13 14 14 14 14 16 17 17 17 17 20 20 20 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 19 40 42 10 12 12 32 5 8 25 34 7 9 31 41 38 23 11 15 21 13 26 15 16 33 36 29 18 19 22 30 21 22 27 24 25 27 28 42 30 31 33 34 40 36 37 39 39 41 1.7408 0.9864 0.9771 0.9881 1.7709 0.9775 1.832 0.9647 0.9897 1.8412 1.7957 0.9653 0.9877 1.8082 1.8373 1.7396 1.7698 0.9652 1.8234 1.8526 0.9782 1.8488 0.9801 0.9868 1.797 1.7652 1.7565 0.9653 0.9892 1.8385 1.802 0.9788 0.9791 1.7755 0.9737 0.9788 0.9873 0.9647 1.8725 0.9804 0.9804 0.9827 0.9803 1.7633 0.9818 0.9649 1.8047 0.982 0.9793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 19 19 40 12 5 5 5 8 8 25 7 7 7 9 9 31 2 2 2 11 11 15 2 2 3 15 15 15 16 16 33 10 18 18 18 19 19 22 21 21 22 9 9 24 13 13 13 27 27 28 16 16 30 3 3 3 33 33 34 36 36 37 8 8 39 1 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 15 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 42 40 42 42 32 8 25 34 25 34 34 9 31 41 31 41 41 11 15 21 15 21 21 3 13 13 16 33 36 33 36 36 14 19 22 30 22 30 30 22 27 27 24 25 25 27 28 42 28 42 42 30 31 31 33 34 40 34 40 40 37 39 39 39 41 41 26 109.5262 99.4729 104.519 164.8517 106.9073 129.2032 123.4895 104.5425 101.4347 87.0377 105.9425 115.152 116.7899 109.529 102.2297 106.3051 106.1131 102.3799 96.9698 118.2859 118.618 110.5088 96.3861 99.8797 104.4377 107.1927 95.9521 137.8057 105.1915 112.7396 86.5108 168.5275 105.9884 117.7244 115.609 95.381 99.8638 117.084 104.2881 99.7048 97.9723 107.5971 96.2099 104.4538 99.138 126.6311 86.9538 106.7366 99.2286 131.7079 99.9719 102.4933 104.4649 106.5523 142.242 83.475 107.3064 102.6825 104.755 105.121 103.4746 110.8481 104.1104 96.6497 105.5082 159.5276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 14 1 10 17 4 20 17 6 14 4 14 35 1 6 10 4 6 12 14 1 10 17 4 20 17 6 14 4 14 35 1 6 2 8 9 13 16 19 21 22 25 27 30 31 33 34 36 39 40 41 2 8 9 13 16 19 21 22 25 27 30 31 33 34 36 39 40 41 12 38 23 26 29 17 20 20 23 26 29 29 32 32 35 38 32 38 12 38 23 26 29 17 20 20 23 26 29 29 32 32 35 38 32 38 1 2 2 4 1 2 1 3 2 1 2 1 2 6 4 1 6 2 1 2 2 4 1 2 1 3 2 1 2 1 2 6 4 1 6 2 -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 -2 169.0473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1342 175.8084 175.7163 178.1813 172.9144 170.2026 168.8547 173.5579 169.056 172.4937 176.8281 168.0734 172.2916 172.1124 177.8788 178.2456 175.2564 180.0406 189.35 187.4162 192.3407 185.2378 181.6998 176.239 182.3837 168.1022 172.1552 175.4654 177.1148 175.5606 175.035 175.9691 183.5684 182.8787 170.4923 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 40 40 40 42 42 42 19 19 19 42 42 42 19 40 5 5 8 8 34 34 5 5 5 8 8 8 25 25 25 5 5 25 25 34 34 7 7 31 31 41 41 7 7 9 9 41 41 7 7 9 9 31 31 11 11 15 15 21 21 32 32 12 12 12 2 11 21 2 2 11 11 15 15 2 2 2 3 3 3 16 33 36 15 15 33 33 36 36 15 15 15 16 16 16 36 36 36 15 15 16 16 33 33 18 18 19 19 30 30 18 18 19 19 22 22 21 21 21 22 22 22 13 27 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 26 26 26 35 35 35 35 17 17 17 17 17 17 32 32 32 32 32 32 42 42 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 38 38 12 12 12 12 12 12 12 12 32 32 32 15 15 15 20 20 20 20 20 20 26 26 26 26 26 26 15 15 15 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 26 26 26 26 26 26 42 42 42 38 38 38 38 18 22 30 18 22 30 3 33 34 3 33 34 26 26 9 24 9 24 9 24 3 33 40 3 33 40 3 33 40 39 41 39 41 39 41 24 25 24 25 24 25 16 30 16 30 16 30 8 39 8 39 8 39 3 13 3 13 3 13 2 13 33 34 40 14 14 14 22 27 22 27 22 27 27 28 42 27 28 42 10 10 10 30 31 30 31 30 31 3 34 40 3 34 40 3 34 40 37 39 37 39 37 39 21 27 21 27 21 27 16 31 16 31 16 31 13 28 42 13 28 42 1 1 1 8 41 8 41 160.4087 -79.4861 38.3083 -91.4553 28.65 146.4444 100.3396 -5.3845 -117.1478 -6.5656 -112.2897 135.947 -55.9952 57.1616 -139.7441 112.5947 -13.6166 -121.2778 87.1243 -20.5369 -33.0441 128.1252 -125.5617 -153.9415 7.2278 113.5409 102.3687 -96.462 9.8511 -101.3452 152.0588 117.9919 11.3959 30.1062 -76.4898 -125.4433 128.2447 2.371 -103.941 112.5674 6.2554 -162.5104 94.5089 77.9351 -25.0455 -31.0431 -134.0238 -122.2715 133.0182 -8.6538 -113.3641 104.9808 0.2705 -132.3747 122.4764 -6.4181 -111.567 104.8197 -0.3292 -23.5463 78.406 33.3319 -173.7244 -68.0027 25.5345 141.6886 -76.8662 -103.2018 -4.232 145.153 -115.8772 1.399 100.3688 -5.1372 -122.9378 93.6583 -102.2463 139.9531 -3.4507 96.0025 -11.9391 -103.3086 -37.3749 -144.4176 63.8872 -43.1556 154.8497 47.8069 -9.7009 -174.2625 74.9931 -118.0369 77.4015 -33.3429 128.1611 -36.4005 -147.1449 -94.2986 150.5864 68.9326 -46.1824 173.0891 57.9741 -171.4879 88.1924 78.9245 -21.3952 -22.9721 -123.2917 -173.1037 -69.0001 -60.4781 43.6255 39.1677 143.2713 1.2146 134.7767 -85.8905 106.3142 -120.1237 19.209 -59.4926 39.2779 161.6624 -69.6797 30.8869 177.6225 -81.811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00020 0.00030 0.00051 0.00058 0.00073 0.00091 0.00093 0.00101 0.00136 0.00160 0.00192 0.00199 0.00215 0.00237 0.00262 0.00294 0.00301 0.00317 0.00333 0.00385 0.00422 0.00444 0.00471 0.00498 0.00514 0.00529 0.00541 0.00563 0.00583 0.00623 0.00641 0.00671 0.00719 0.00728 0.00791 0.00809 0.00831 0.00859 0.00861 0.00893 0.00924 0.00937 0.00963 0.00996 0.01016 0.01048 0.01067 0.01079 0.01093 0.01111 0.01130 0.01167 0.01219 0.01233 0.01269 0.01306 0.01319 0.01358 0.01383 0.01388 0.01445 0.01468 0.01546 0.01559 0.01598 0.01626 0.01660 0.01697 0.01734 0.01761 0.01827 0.01917 0.01959 0.01997 0.02146 0.02317 0.03055 0.03296 0.03889 0.03965 0.04154 0.04197 0.04314 0.04485 0.04596 0.04683 0.04788 0.04855 0.05752 0.06293 0.09381 0.31138 0.32002 0.34776 0.37348 0.37717 0.39515 0.41087 0.42364 0.42876 0.42983 0.43450 0.43912 0.43980 0.44367 0.44993 0.45597 0.45670 0.47088 0.47148 0.47302 0.47533 0.48171 0.52601 0.52616 0.52630 0.52782 0.52829 0.52835 Angle between quadratic step and forces= 78.68 degrees. 1 2 3 0.00647848 0.00003595 0.00000000 0.00003579 0.00001717 0.00001717 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 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 3.28957 1.86411 1.84644 1.86729 3.34648 1.84722 3.46200 1.82300 1.87026 3.47934 3.39330 1.82415 1.86640 3.41692 3.47209 3.28731 3.34435 1.82402 3.44575 3.50097 1.84847 3.49370 1.85220 1.86474 3.39583 3.33575 3.31921 1.82423 1.86935 3.47427 3.40535 1.84975 1.85024 3.35525 1.84005 1.84959 1.86568 1.82299 3.53852 1.85263 1.85270 1.85699 1.85241 3.33211 1.85526 1.82346 3.41042 1.85562 1.85052 1.91159 1.73613 1.82420 2.87721 1.86589 2.25502 2.15530 1.82461 1.77037 1.51909 1.84905 2.00978 2.03837 1.91164 1.78424 1.85537 1.85202 1.78687 1.69244 2.06448 2.07027 1.92874 1.68226 1.74323 1.82278 1.87087 1.67468 2.40516 1.83594 1.96768 1.50990 2.94136 1.84985 2.05468 2.01776 1.66471 1.74295 2.04350 1.82017 1.74018 1.70994 1.87792 1.67918 1.82306 1.73029 2.21013 1.51763 1.86290 1.73187 2.29874 1.74484 1.78885 1.82326 1.85969 2.48259 1.45691 1.87285 1.79215 1.82832 1.83471 1.80597 1.93466 1.81707 1.68686 1.84147 2.78428 2.95043 2.98686 3.06843 3.06683 3.10985 3.01792 2.97060 2.94707 3.02916 2.95058 3.01058 3.08623 2.93343 3.00706 3.00393 3.10457 3.11097 3.05880 3.14230 3.30478 3.27103 3.35698 3.23301 3.17126 3.07595 3.18320 2.93394 3.00467 3.06245 3.09124 3.06411 3.05494 3.07124 3.20387 3.19184 2.97565 2.79966 -1.38729 0.66861 -1.59620 0.50004 2.55594 1.75126 -0.09398 -2.04461 -0.11459 -1.95983 2.37272 -0.97730 0.99766 -2.43899 1.96515 -0.23766 -2.11670 1.52061 -0.35844 -0.57673 2.23621 -2.19147 -2.68679 0.12615 1.98166 1.78667 -1.68358 0.17193 -1.76881 2.65393 2.05935 0.19890 0.52545 -1.33500 -2.18940 2.23829 0.04138 -1.81411 1.96467 0.10918 -2.83634 1.64949 1.36022 -0.43713 -0.54180 -2.33916 -2.13404 2.32161 -0.15104 -1.97858 1.83226 0.00472 -2.31038 2.13762 -0.11202 -1.94721 1.82945 -0.00575 -0.41096 1.36844 0.58175 -3.03206 -1.18687 0.44566 2.47293 -1.34157 -1.80121 -0.07386 2.53340 -2.02244 0.02442 1.75177 -0.08966 -2.14567 1.63465 -1.78453 2.44264 -0.06023 1.67556 -0.20838 -1.80308 -0.65231 -2.52056 1.11504 -0.75321 2.70264 0.83439 -0.16931 -3.04145 1.30888 -2.06013 1.35091 -0.58194 2.23683 -0.63531 -2.56816 -1.64582 2.62823 1.20310 -0.80604 3.02097 1.01184 -2.99303 1.53925 1.37749 -0.37342 -0.40094 -2.15185 -3.02123 -1.20428 -1.05554 0.76141 0.68361 2.50056 0.02120 2.35230 -1.49907 1.85553 -2.09655 0.33526 -1.03834 0.68553 2.82154 -1.21614 0.53908 3.10010 -1.42787 0.00000 -0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 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-0.00389 -0.00629 -0.00634 3.28879 1.86422 1.84647 1.86709 3.34797 1.84754 3.45651 1.82297 1.87021 3.47923 3.39212 1.82413 1.86624 3.41701 3.47244 3.28713 3.34620 1.82399 3.44654 3.49895 1.84842 3.49418 1.85218 1.86458 3.39865 3.33831 3.32047 1.82423 1.86944 3.47296 3.40593 1.84983 1.85027 3.35593 1.84011 1.84953 1.86560 1.82297 3.53884 1.85256 1.85263 1.85683 1.85248 3.32968 1.85496 1.82345 3.40884 1.85559 1.85047 1.90873 1.73736 1.82358 2.87754 1.86608 2.25599 2.15502 1.82451 1.76945 1.51880 1.84891 2.00805 2.03749 1.91972 1.78313 1.85220 1.85209 1.78805 1.69189 2.06182 2.07048 1.93093 1.67924 1.74366 1.82276 1.87060 1.67133 2.41073 1.82878 1.96733 1.50393 2.94380 1.84953 2.05290 2.01770 1.66325 1.73849 2.04924 1.81999 1.73989 1.71043 1.87020 1.67864 1.82316 1.72879 2.20887 1.52001 1.86258 1.73132 2.29946 1.74554 1.79106 1.82352 1.86186 2.47407 1.46322 1.87344 1.79635 1.83134 1.83438 1.80745 1.93857 1.81536 1.68736 1.84180 2.78250 2.94926 2.98487 3.06716 3.06818 3.11094 3.01890 2.97076 2.94651 3.02903 2.95154 3.01073 3.08929 2.93134 3.00768 3.00734 3.10470 3.11431 3.05964 3.14218 3.30506 3.26961 3.35683 3.23306 3.16904 3.07742 3.18267 2.93359 3.00507 3.06075 3.09139 3.06027 3.05320 3.06891 3.20590 3.19315 2.97456 2.80131 -1.38770 0.67341 -1.59522 0.49895 2.56007 1.74820 -0.10024 -2.05459 -0.11736 -1.96580 2.36304 -0.97463 0.99750 -2.44592 1.96644 -0.24322 -2.11405 1.51400 -0.35683 -0.57128 2.22379 -2.19791 -2.68105 0.11403 1.97551 1.79261 -1.69550 0.16599 -1.76093 2.66167 2.06499 0.20440 0.53177 -1.32882 -2.18732 2.24161 0.04642 -1.80784 1.96782 0.11356 -2.83413 1.64962 1.35735 -0.44209 -0.54566 -2.34510 -2.13752 2.31979 -0.15598 -1.98185 1.83482 0.00895 -2.30754 2.14096 -0.11142 -1.94610 1.83221 -0.00247 -0.42940 1.34958 0.60730 -3.02359 -1.16738 0.43154 2.45838 -1.35626 -1.80510 -0.07721 2.52931 -2.02598 0.02207 1.74996 -0.09138 -2.14465 1.63270 -1.78329 2.44663 -0.05921 1.68363 -0.19141 -1.77413 -0.63750 -2.50694 1.12332 -0.74612 2.70172 0.83228 -0.17712 -3.03696 1.30798 -2.06549 1.35785 -0.58039 2.23420 -0.62564 -2.56388 -1.65351 2.61594 1.21600 -0.79773 3.02449 1.01075 -2.99238 1.54013 1.37978 -0.37090 -0.39350 -2.14417 -3.02600 -1.20666 -1.06386 0.75548 0.67235 2.49169 0.02270 2.35108 -1.49992 1.85695 -2.09786 0.33433 -1.03909 0.68365 2.81909 -1.21998 0.53519 3.09381 -1.43421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.024172 0.006492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337599e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.9996721748 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) -0.0454625583 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.065271 0.000000 3.150733 2.115804 0.000000 4.177277 5.993329 4.402797 0.000000 4.945528 6.616211 4.885113 0.964689 0.000000 4.292571 6.540593 5.970969 3.754571 4.624518 0.000000 5.009945 7.448371 6.905278 4.476873 5.281169 0.965299 0.000000 4.665111 6.218249 4.879510 0.989697 1.570176 3.294869 3.995676 0.000000 3.618955 6.372612 5.560884 3.263626 4.137292 0.987656 1.559168 3.049703 0.000000 4.427480 0.988128 2.979460 6.419120 7.115831 6.444740 7.314579 6.514482 6.407025 0.000000 5.375134 1.561242 3.620821 7.177842 7.826145 7.282290 8.150741 7.241632 7.297948 0.965231 0.000000 3.650666 1.770883 0.977506 5.374038 5.834044 6.791237 7.715018 5.855405 6.393055 2.747434 3.250118 0.000000 3.180997 2.165012 1.545681 5.645086 6.155369 6.816209 7.693816 6.190617 6.339096 3.034851 3.639628 0.978170 0.000000 4.190770 3.099177 3.553682 4.638372 5.427706 4.171659 5.053933 4.376217 4.395397 2.790787 3.395136 4.082636 4.500753 0.000000 4.173975 2.252509 3.205139 5.258791 6.022615 4.953615 5.832410 5.133493 5.083822 1.823411 2.434037 3.521231 3.926453 0.980142 0.000000 3.978687 3.638827 4.100366 4.791245 5.668180 3.542488 4.359411 4.486843 3.846682 3.232328 3.924584 4.633755 4.875071 0.986778 1.583092 0.000000 2.724898 4.478093 4.823092 6.069997 6.990492 4.341288 4.851759 6.173611 4.144895 4.239644 5.114122 5.077559 4.629932 4.079405 3.963004 3.407950 0.000000 3.183713 5.386407 5.643136 6.611566 7.525435 4.627813 4.975100 6.733676 4.388807 5.163500 6.020650 5.887258 5.349631 4.992862 4.919929 4.262799 0.965342 0.000000 1.740766 4.206193 4.144188 5.292442 6.181953 4.080779 4.682030 5.510452 3.693641 4.181271 5.119868 4.486564 4.015411 3.949512 3.880997 3.412280 0.989216 1.560927 0.000000 3.818986 3.052150 4.237024 7.383995 8.184335 6.690944 7.379073 7.628411 6.476844 2.820776 3.426476 3.921096 3.400536 4.545890 3.834102 4.379633 2.804999 3.394515 3.000613 0.000000 3.918489 2.202934 3.705347 7.033148 7.814237 6.532010 7.291911 7.224198 6.387927 1.852631 2.465139 3.386104 3.092147 3.831578 3.020615 3.820856 3.138546 3.907645 3.260523 0.978848 0.000000 3.317301 3.447800 4.366836 6.933088 7.785875 5.881492 6.515747 7.129170 5.681846 3.173265 3.918245 4.264419 3.751261 4.250112 3.710629 3.895890 1.838504 2.441989 2.167890 0.979107 1.545916 0.000000 2.865852 6.322004 5.055935 2.802573 3.537493 2.750501 3.214097 3.141469 1.769753 6.603560 7.535262 5.876129 5.695622 5.123502 5.626105 4.776302 4.429933 4.617612 3.664969 6.454573 6.463548 5.760858 0.000000 1.923972 5.623820 4.414387 3.182887 3.951265 3.186190 3.753604 3.631284 2.263200 5.935727 6.884158 5.154725 4.872601 4.819427 5.170402 4.488615 3.733894 3.956282 2.876311 5.590817 5.653250 4.932148 0.973710 0.000000 3.132974 6.134238 4.684481 1.841188 2.562408 2.971369 3.567527 2.298821 2.112993 6.489591 7.379449 5.578329 5.539460 4.901580 5.449303 4.725575 4.967148 5.301346 4.160694 6.727585 6.609286 6.122869 0.978760 1.543319 0.000000 2.808754 3.400046 3.150242 6.423498 7.029047 6.943565 7.692426 6.999867 6.378830 3.945537 4.643506 2.811901 1.848787 5.392477 4.847218 5.445258 3.907639 4.366165 3.350612 2.745845 3.016999 3.002785 5.623413 4.670697 5.771532 0.000000 3.038265 3.105652 3.447926 6.789614 7.478182 6.854307 7.587541 7.251241 6.402261 3.428490 4.114101 3.071506 2.229907 5.069366 4.442251 5.048923 3.377838 3.877947 3.046715 1.775520 2.167154 2.143208 5.901066 4.954355 6.111787 0.987278 0.000000 3.586878 4.188387 3.961602 7.224238 7.781921 7.797642 8.510061 7.853224 7.192120 4.734073 5.342787 3.516219 2.544980 6.346289 5.770729 6.390531 4.605403 4.929915 4.103480 3.275824 3.685057 3.624805 6.326783 5.365733 6.514021 0.964686 1.566484 0.000000 4.138050 4.996451 5.370194 5.369568 6.319101 2.786787 3.333271 5.021007 3.240170 4.542562 5.289332 5.904400 5.908150 2.740304 3.211797 1.756451 2.775105 3.341654 3.063473 4.711965 4.481039 3.939436 4.499741 4.299056 4.769873 5.974527 5.514289 6.852612 0.000000 3.523260 4.714340 5.104249 5.543595 6.504765 3.168246 3.703372 5.361817 3.362201 4.306036 5.122529 5.556376 5.410610 3.075164 3.312754 2.154673 1.802034 2.383904 2.199231 3.957598 3.884715 3.105521 4.321280 3.941846 4.715679 5.231568 4.738306 6.064522 0.980371 0.000000 4.011340 5.467836 5.474384 4.714045 5.660685 1.808159 2.384305 4.321381 2.332135 5.155578 5.951450 6.131592 6.141456 3.074193 3.717625 2.188918 3.151242 3.608751 3.212153 5.350342 5.152094 4.543536 3.767416 3.740433 4.040600 6.225705 5.902377 7.108132 0.980408 1.549999 0.000000 2.748631 3.231395 1.832009 2.768003 3.429322 4.323486 5.269702 3.114723 3.948170 3.729181 4.501235 2.787279 3.143692 2.764075 2.959652 3.170631 4.462178 5.253592 3.735684 4.937983 4.450085 4.704221 3.656497 3.262238 3.160593 4.217609 4.433618 5.118676 4.306659 4.250544 4.149500 0.000000 3.123022 3.028190 2.312503 3.184015 3.931149 3.986925 4.951178 3.234713 3.829435 3.283382 4.039010 3.144292 3.560258 1.796996 2.134283 2.265450 4.199186 5.058214 3.650308 4.747422 4.162651 4.469146 3.979839 3.643518 3.570692 4.599939 4.609123 5.547868 3.591041 3.673847 3.537204 0.982676 0.000000 3.127047 4.202723 2.675209 1.795657 2.463059 3.995134 4.907471 2.215520 3.566955 4.675818 5.431839 3.651944 3.988972 3.304852 3.713831 3.631202 4.996299 5.704739 4.228151 5.815704 5.377002 5.495419 3.197759 3.043863 2.504524 4.967341 5.260461 5.831846 4.592886 4.639787 4.230860 0.980254 1.581032 0.000000 6.050981 5.318211 5.115000 4.232255 4.728373 4.520798 5.290603 3.565264 4.931688 5.214322 5.586512 5.846401 6.489640 2.739442 3.549364 3.226843 6.463822 7.276252 6.203308 7.256135 6.524805 6.936739 5.825383 5.946844 5.274488 7.670372 7.551878 8.624413 4.446306 5.143757 4.299665 3.843149 3.126928 3.737739 0.000000 5.361996 4.446939 4.449679 4.266682 4.893427 4.286458 5.124096 3.735118 4.653943 4.282525 4.698392 5.127768 5.726171 1.765203 2.576870 2.331584 5.618230 6.468173 5.399013 6.293618 5.556242 5.991103 5.520149 5.498112 5.066658 6.847503 6.664408 7.805346 3.740602 4.364378 3.743055 3.294930 2.441113 3.411285 0.981761 0.000000 6.793108 5.897852 5.940613 5.099592 5.598581 4.893174 5.564114 4.355914 5.452561 5.656474 5.943564 6.615751 7.254375 3.178470 3.967498 3.552301 6.894493 7.687905 6.754107 7.713071 6.968238 7.379800 6.537502 6.685184 6.053839 8.390467 8.187949 9.349365 4.625178 5.426480 4.551479 4.729264 3.939711 4.665135 0.964936 1.545703 0.000000 5.563624 6.707161 5.849190 2.713791 3.241721 2.805746 3.379041 1.739570 3.110899 6.759264 7.420389 6.780275 7.164696 4.156712 5.088563 4.125227 6.353193 6.913778 5.924761 8.005258 7.544883 7.431401 4.045950 4.583306 3.493757 7.948366 8.003604 8.862791 4.475580 5.097921 3.761006 4.056924 3.738571 3.408971 2.785013 3.157874 3.274743 0.000000 5.607021 6.132124 5.475057 3.089944 3.633706 3.235767 3.920330 2.196181 3.617753 6.131046 6.714227 6.360448 6.836330 3.480428 4.419093 3.593663 6.257252 6.919835 5.886740 7.647188 7.091184 7.147832 4.578443 4.950226 4.017982 7.764247 7.755504 8.705074 4.250748 4.932944 3.716916 3.788817 3.302907 3.307018 1.804714 2.246454 2.329725 0.981952 0.000000 0.986447 3.516959 2.393998 3.522113 4.290916 4.115981 4.951705 3.988278 3.525013 3.943815 4.871433 3.070920 2.851427 3.487179 3.522684 3.454203 3.172361 3.818357 2.269632 4.010683 3.864168 3.610607 2.919593 2.142581 2.889088 3.087851 3.319696 3.965031 3.981188 3.554859 3.844893 1.763274 2.199004 2.224963 5.201437 4.534328 5.989600 4.920528 4.868696 0.000000 5.067281 6.565780 5.819717 2.926611 3.640946 1.837349 2.430317 2.092740 2.262769 6.552104 7.280242 6.728410 6.998607 3.955634 4.883519 3.702471 5.612967 6.104707 5.241608 7.499825 7.124923 6.843045 3.491395 4.026034 3.152260 7.576515 7.574423 8.485000 3.724935 4.326630 2.917315 4.017066 3.650744 3.467314 3.203725 3.326340 3.632622 0.979254 1.561209 4.549571 0.000000 0.977095 3.810974 2.977074 4.896619 5.585323 5.253269 5.970849 5.458882 4.595599 4.272869 5.172736 3.237224 2.560538 4.643887 4.428252 4.531763 3.018198 3.457249 2.131865 3.394907 3.584200 3.094543 3.759526 2.800961 3.983072 1.872504 2.252542 2.615449 4.822848 4.128473 4.832319 3.160662 3.604235 3.691003 6.672846 5.934400 7.425768 6.427338 6.402884 1.552762 5.981881 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:1.0241,-1.7666,-.6715;2.4578,2.0359,-.5631;1.438,1.008,-2.1059;-2.6634,-.5872,-2.2402;-3.098,-.5101,-3.098;-2.7138,-1.4459,1.4145;-3.2356,-2.0567,1.9497;-3.2665,-.1727,-1.5738;-2.3226,-1.9882,.6876;2.4341,2.2938,.3905;2.8327,3.1714,.4407;2.3754,1.2796,-2.1622;2.878,.4592,-1.9859;-.2876,1.9035,.8689;.6649,2.1237,.7976;-.3753,1.2108,1.5661;1.5887,-1.5426,1.9848;1.7085,-2.4204,2.3682;1.3422,-1.6901,1.0382;3.8189,-.0091,1.2481;3.3913,.8461,1.0387;3.0964,-.5562,1.6187;-1.6652,-2.7523,-.767;-.7017,-2.6122,-.7633;-2.0063,-2.0874,-1.3992;3.6714,-1.0568,-1.2857;3.8635,-.727,-.3752;4.4765,-1.4836,-1.6022;-.658,-.0869,2.7156;.1336,-.6396,2.5457;-1.3957,-.5813,2.3002;-.2312,.5245,-1.526;-.3911,1.0173,-.691;-1.1004,.2042,-1.8466;-2.7401,2.8974,.1605;-1.8348,2.6331,.4333;-3.0882,3.4061,.903;-4.0486,.4592,-.1543;-3.6069,1.3229,-.002;.6029,-.9248,-.9665;-3.6405,-.16,.4852;1.9399,-1.7134,-1.008; 0.4182353 0.2424729 0.2308798 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= 1.61D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74694456367 -1070.74694456 1 1.067090017605e+03 -5.118901362605e+03 1.687096382419e+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= 6.11D+01 1.49D+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= 1.71D+00 1.45D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.85D-02 9.30D-03. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.54D-05 4.56D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.22D-08 1.90D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.71D-11 5.39D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.77D-14 1.75D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.84D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.377 -1.604 155.818 -0.356 0.673 156.481 148.877 -1.897 144.359 -0.329 0.374 144.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15022.200S Tue Nov 5 05:55:06 2024 -19.12958 -19.12952 -19.12885 -19.12818 -19.12814 -19.12278 -19.11934 -19.11891 -19.11743 -19.11655 -19.11548 -19.11430 -19.11248 -19.11095 -1.02989 -1.02465 -1.02123 -1.01829 -1.01692 -1.01369 -1.01136 -1.00640 -1.00358 -0.99974 -0.99814 -0.99206 -0.99108 -0.98766 -0.54789 -0.54278 -0.54161 -0.53971 -0.53810 -0.53526 -0.53377 -0.53103 -0.52622 -0.52456 -0.52361 -0.52184 -0.51880 -0.51797 -0.44883 -0.43537 -0.42938 -0.41905 -0.41747 -0.41071 -0.40033 -0.39684 -0.39615 -0.39281 -0.38193 -0.37791 -0.37540 -0.36197 -0.33008 -0.32932 -0.32788 -0.32722 -0.32626 -0.32298 -0.32239 -0.32148 -0.31944 -0.31905 -0.31739 -0.31684 -0.31608 -0.31301 0.00008 0.02619 0.03828 0.04330 0.05814 0.06149 0.07197 0.08331 0.08861 0.10105 0.10320 0.10749 0.11279 0.11506 0.11655 0.12627 0.13186 0.14041 0.14252 0.14813 0.14914 0.15047 0.15407 0.15967 0.17047 0.17557 0.17892 0.18108 0.18757 0.18971 0.19289 0.20286 0.20445 0.20718 0.21135 0.21472 0.22283 0.22520 0.23004 0.23217 0.23424 0.23882 0.24164 0.24353 0.24733 0.25584 0.26040 0.26466 0.26931 0.27122 0.27343 0.27396 0.27559 0.27708 0.28088 0.28143 0.28243 0.29034 0.29340 0.29831 0.30184 0.30310 0.30665 0.31590 0.32486 0.33209 0.33810 0.34500 0.35515 0.36312 0.37933 0.40598 0.42169 0.43637 0.45233 0.45849 0.46830 0.47479 0.48261 0.48376 0.49282 0.50012 0.51237 0.51509 0.52887 0.53433 0.54162 0.55103 0.55530 0.56012 0.56562 0.57936 0.58136 0.58699 0.58895 0.60037 0.61306 0.61993 0.62599 0.62915 0.63390 0.64343 0.65006 0.65760 0.66327 0.66874 0.67971 0.68526 0.69325 0.70461 0.71816 0.72726 0.93941 0.94351 0.95960 0.96234 0.97291 0.98644 0.98894 0.99455 1.00003 1.00700 1.01367 1.01787 1.02620 1.03478 1.03829 1.04830 1.05341 1.05436 1.05838 1.06284 1.06917 1.07057 1.07172 1.07682 1.08589 1.09067 1.09947 1.10034 1.10975 1.11154 1.11783 1.12732 1.13104 1.13373 1.14158 1.14976 1.15764 1.17097 1.17339 1.18053 1.19472 1.20634 1.22386 1.25374 1.26454 1.27245 1.28155 1.29188 1.29885 1.30203 1.30917 1.31290 1.31870 1.32623 1.33416 1.34645 1.35525 1.35818 1.37351 1.37721 1.37903 1.39296 1.39889 1.40119 1.41197 1.41856 1.42631 1.43615 1.44429 1.45040 1.46456 1.47432 1.48229 1.48785 1.49192 1.50197 1.50638 1.51159 1.52334 1.53288 1.54807 1.57093 1.57422 1.58319 1.59589 1.59938 1.60945 1.62545 1.63390 1.63800 1.64668 1.66428 1.68070 1.68922 1.69766 1.71363 1.71813 1.73131 1.73742 1.74427 1.75866 1.76880 1.77540 1.78705 1.79447 1.80356 1.82147 1.82428 1.84016 1.84467 1.86517 1.89133 2.03026 2.03605 2.03928 2.04281 2.05714 2.06349 2.16891 2.19576 2.24420 2.26380 2.26961 2.28778 2.29349 2.30753 2.31835 2.34313 2.34644 2.35685 2.36950 2.38455 2.40493 2.42334 2.43566 2.43932 2.44798 2.46836 2.47397 2.50795 2.53000 2.54958 2.57852 2.58357 2.59620 2.61129 2.68571 2.69273 2.70500 2.70670 2.71783 2.72345 2.73334 2.73852 2.74855 2.75778 2.76729 2.78394 2.79198 2.80233 2.81308 2.82558 2.83349 2.85190 2.86552 2.90209 2.90880 2.91788 3.06510 3.07137 3.07757 3.08025 3.08448 3.09127 3.09178 3.09261 3.09469 3.10097 3.10997 3.11893 3.12742 3.13332 3.13585 3.14925 3.15644 3.16188 3.16499 3.16565 3.17505 3.18127 3.18821 3.19405 3.20011 3.20861 3.21441 3.22398 3.28650 3.30181 3.30580 3.30974 3.31241 3.32488 3.33029 3.33931 3.34057 3.34571 3.35260 3.36660 3.37557 3.40956 3.69588 3.70538 3.71289 3.71542 3.72244 3.72787 3.73083 3.74102 3.74507 3.75361 3.75580 3.76627 3.79304 3.80166 3.91504 3.91629 3.92473 3.92915 3.93238 3.93845 3.94012 3.94266 3.94828 3.95274 3.96257 3.97659 3.98702 4.02210 5.00484 5.01561 5.01956 5.02714 5.03258 5.04281 5.05214 5.05762 5.06800 5.07335 5.08688 5.11203 5.11723 5.13361 5.37000 5.38561 5.40393 5.41534 5.42766 5.43761 5.45409 5.46244 5.47386 5.48517 5.49381 5.50626 5.52811 5.58502 5.65271 5.65943 5.66264 5.66754 5.67652 5.68997 5.69382 5.71853 5.72119 5.72674 5.75215 5.76616 5.78347 5.80322 49.88200 49.90009 49.91173 49.91610 49.92195 49.92461 49.92932 49.93581 49.94412 49.94971 49.95480 49.96648 49.96784 49.99478 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 -0.799053 0.408095 0.368785 -0.784899 0.355953 -0.728867 0.334350 0.406001 0.395685 -0.752236 0.345234 -0.742572 0.387992 -0.820997 0.405585 0.402501 -0.756868 0.336298 0.424786 -0.750176 0.381097 0.372571 -0.714944 0.359065 0.373007 -0.774989 0.392624 0.366164 -0.784527 0.389017 0.393530 -0.846821 0.404532 0.446704 -0.751963 0.417786 0.322330 -0.784198 0.417926 0.399230 0.380042 0.406221 -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 0.006397 -0.022945 0.001168 0.001093 0.014205 -0.012911 0.004216 0.003491 0.017128 -0.016201 -0.001980 0.004415 -0.011847 0.013770 -0.00000 9.01435692e-01 -1.06582745e+00 1.35485765e-01 1.60377102e+02 -1.60384657e+00 1.55818062e+02 -3.56341662e-01 6.73250029e-01 1.56480798e+02 -9.2959 -6.5916 -0.0010 -0.0008 0.0007 9.2804 21.9646 27.7346 35.6212 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 21.4821 27.6042 35.4606 46.6835 53.8063 57.3373 58.1260 60.4994 66.8818 70.4483 73.5261 76.5965 88.4754 100.7247 129.9446 146.2357 150.4860 173.0968 178.8534 182.2209 185.8603 187.8243 194.2305 196.5416 208.3359 209.5314 216.4051 217.7486 226.4151 231.8281 234.1747 238.4189 239.4221 245.2101 246.3896 251.9618 260.1226 263.4793 274.9661 283.3428 290.7337 311.8774 385.9345 401.8514 428.0073 428.6755 444.3816 461.0435 469.5725 506.3627 521.3465 536.2256 543.6053 561.9251 569.5061 588.7122 606.9923 622.5959 627.8007 657.0271 664.6045 669.1674 676.7043 699.2181 702.4705 703.8145 710.9307 728.2598 735.5461 759.1356 788.4531 804.4486 824.1048 837.1486 856.9776 882.4068 888.3317 905.3663 1595.9184 1597.0567 1599.0258 1601.9849 1603.3828 1609.4973 1618.6577 1624.1536 1632.3377 1634.6990 1638.2651 1643.2382 1647.3481 1663.9446 3274.6212 3282.1596 3316.4531 3323.0299 3335.1759 3341.9554 3361.3479 3423.7864 3444.3256 3470.5032 3478.1807 3486.2118 3494.5221 3512.9061 3522.1581 3529.9010 3533.0426 3537.7036 3547.0918 3561.0710 3578.6622 3647.4983 3826.8468 3827.4726 3828.1021 3833.2456 3835.8374 3835.8401 6.2430 5.9640 6.2393 5.9699 6.4753 6.4017 6.7014 6.5733 6.6992 6.4558 6.8949 6.4614 7.7719 7.0767 4.7965 4.6166 5.5383 2.6487 4.6389 4.6085 3.8550 3.4641 4.1798 5.5394 3.7525 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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/CONF7/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 CONF7 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 1293.9996721748 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) -0.0454625583 PCM SMD-Coulomb. 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0.4182353 0.2424729 0.2308798 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= 1.61D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74694456364 -1070.74694456 1 1.067090032048e+03 -5.118901366364e+03 1.687096371734e+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. PT188.300S Tue Nov 5 05:55:31 2024 -19.12958 -19.12952 -19.12885 -19.12818 -19.12814 -19.12278 -19.11934 -19.11891 -19.11743 -19.11655 -19.11548 -19.11430 -19.11248 -19.11095 -1.02989 -1.02465 -1.02123 -1.01829 -1.01692 -1.01369 -1.01136 -1.00640 -1.00358 -0.99974 -0.99814 -0.99206 -0.99108 -0.98766 -0.54789 -0.54278 -0.54161 -0.53971 -0.53810 -0.53526 -0.53377 -0.53103 -0.52622 -0.52456 -0.52361 -0.52184 -0.51880 -0.51797 -0.44883 -0.43537 -0.42938 -0.41905 -0.41747 -0.41071 -0.40033 -0.39684 -0.39615 -0.39281 -0.38193 -0.37791 -0.37540 -0.36197 -0.33008 -0.32932 -0.32788 -0.32722 -0.32626 -0.32298 -0.32239 -0.32148 -0.31944 -0.31905 -0.31739 -0.31684 -0.31608 -0.31301 0.00008 0.02619 0.03828 0.04330 0.05814 0.06149 0.07197 0.08331 0.08861 0.10105 0.10320 0.10749 0.11279 0.11506 0.11655 0.12627 0.13186 0.14041 0.14252 0.14813 0.14914 0.15047 0.15407 0.15967 0.17047 0.17557 0.17892 0.18108 0.18757 0.18971 0.19289 0.20286 0.20445 0.20718 0.21135 0.21472 0.22283 0.22520 0.23004 0.23217 0.23424 0.23882 0.24164 0.24353 0.24733 0.25584 0.26040 0.26466 0.26931 0.27122 0.27343 0.27396 0.27559 0.27708 0.28088 0.28143 0.28243 0.29034 0.29340 0.29831 0.30184 0.30310 0.30665 0.31590 0.32486 0.33209 0.33810 0.34500 0.35515 0.36312 0.37933 0.40598 0.42169 0.43637 0.45233 0.45849 0.46830 0.47479 0.48261 0.48376 0.49282 0.50011 0.51237 0.51509 0.52887 0.53433 0.54162 0.55103 0.55530 0.56012 0.56562 0.57936 0.58136 0.58699 0.58895 0.60037 0.61306 0.61993 0.62599 0.62915 0.63390 0.64343 0.65006 0.65760 0.66327 0.66874 0.67971 0.68526 0.69325 0.70461 0.71816 0.72726 0.93941 0.94351 0.95960 0.96234 0.97291 0.98644 0.98894 0.99455 1.00003 1.00700 1.01367 1.01787 1.02620 1.03478 1.03829 1.04830 1.05341 1.05436 1.05838 1.06284 1.06917 1.07057 1.07172 1.07682 1.08589 1.09067 1.09947 1.10034 1.10975 1.11154 1.11783 1.12732 1.13104 1.13373 1.14158 1.14976 1.15764 1.17097 1.17339 1.18053 1.19472 1.20634 1.22386 1.25374 1.26454 1.27245 1.28155 1.29188 1.29885 1.30203 1.30917 1.31290 1.31870 1.32623 1.33416 1.34645 1.35525 1.35818 1.37351 1.37721 1.37903 1.39296 1.39889 1.40119 1.41197 1.41856 1.42631 1.43615 1.44429 1.45040 1.46456 1.47432 1.48229 1.48785 1.49192 1.50197 1.50638 1.51159 1.52334 1.53288 1.54807 1.57093 1.57422 1.58319 1.59589 1.59938 1.60945 1.62545 1.63390 1.63800 1.64668 1.66428 1.68070 1.68922 1.69766 1.71363 1.71813 1.73131 1.73742 1.74427 1.75866 1.76880 1.77540 1.78705 1.79447 1.80356 1.82147 1.82428 1.84016 1.84467 1.86517 1.89133 2.03026 2.03605 2.03928 2.04281 2.05714 2.06349 2.16891 2.19576 2.24420 2.26380 2.26961 2.28778 2.29349 2.30753 2.31835 2.34313 2.34644 2.35685 2.36950 2.38455 2.40493 2.42334 2.43566 2.43932 2.44798 2.46836 2.47397 2.50795 2.53000 2.54958 2.57852 2.58357 2.59620 2.61129 2.68571 2.69273 2.70500 2.70670 2.71783 2.72345 2.73334 2.73852 2.74855 2.75778 2.76729 2.78394 2.79198 2.80233 2.81308 2.82558 2.83349 2.85190 2.86552 2.90209 2.90880 2.91788 3.06510 3.07137 3.07757 3.08025 3.08448 3.09127 3.09178 3.09261 3.09469 3.10097 3.10997 3.11893 3.12742 3.13332 3.13585 3.14925 3.15644 3.16188 3.16499 3.16565 3.17505 3.18127 3.18821 3.19405 3.20011 3.20861 3.21441 3.22398 3.28650 3.30181 3.30580 3.30974 3.31241 3.32488 3.33029 3.33931 3.34057 3.34570 3.35260 3.36660 3.37557 3.40956 3.69588 3.70538 3.71289 3.71542 3.72244 3.72787 3.73083 3.74102 3.74507 3.75361 3.75580 3.76627 3.79304 3.80166 3.91504 3.91629 3.92473 3.92915 3.93238 3.93845 3.94012 3.94266 3.94828 3.95274 3.96257 3.97659 3.98702 4.02210 5.00484 5.01561 5.01956 5.02714 5.03258 5.04281 5.05214 5.05762 5.06800 5.07335 5.08688 5.11203 5.11723 5.13361 5.37000 5.38561 5.40393 5.41534 5.42766 5.43761 5.45409 5.46244 5.47386 5.48517 5.49381 5.50626 5.52811 5.58502 5.65271 5.65943 5.66264 5.66754 5.67652 5.68997 5.69382 5.71853 5.72119 5.72674 5.75215 5.76616 5.78347 5.80322 49.88200 49.90009 49.91173 49.91610 49.92195 49.92461 49.92932 49.93581 49.94412 49.94971 49.95480 49.96648 49.96784 49.99478 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 -0.799053 0.408095 0.368785 -0.784899 0.355953 -0.728867 0.334350 0.406001 0.395685 -0.752236 0.345234 -0.742572 0.387992 -0.820998 0.405585 0.402501 -0.756868 0.336298 0.424786 -0.750177 0.381097 0.372571 -0.714944 0.359065 0.373007 -0.774989 0.392624 0.366164 -0.784527 0.389017 0.393530 -0.846821 0.404532 0.446704 -0.751963 0.417786 0.322330 -0.784199 0.417926 0.399230 0.380042 0.406221 -0.00000 2.2912 -2.7091 0.3444 3.5647 -96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123 -1.6329 7.5276 -5.8947 -2.4168 -4.8183 -0.0123 63.5542 42.9855 -40.9294 46.7335 -40.6821 -27.1777 -54.7771 -44.4639 70.4204 13.7124 -3823.3059 -1505.5804 -1416.5073 -32.8151 -301.6251 -22.3274 -16.9596 153.4903 1.4006 -648.9244 -708.3508 -439.7516 83.3316 -73.6899 -51.9400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7469446 RMSD=1.516e-09 Dipole=-0.8975733,-0.7791004,0.744511 Quadrupole=4.7474264,1.4609078,-6.2083342,1.8649987,-2.604239,-0.4412698 PG=C01 [X(H28O14)] 0 -1.6183408968 -1.3945945534 0.239548731 0 2.3640273008 -2.1408007682 0.5717391929 0 1.0939220343 -2.2493810574 -1.1169499108 0 -1.1421365942 0.9141536797 -3.2090093406 0 -1.1880813314 0.8091783756 -4.1668683886 0 -1.7731109391 2.8836133863 -0.0753367604 0 -2.4257353367 3.5494386825 0.1747819342 0 -0.7896487284 1.822546597 -3.0355903365 0 -2.2891898323 2.1045623397 -0.3950350099 0 2.6724929791 -1.5698157194 1.3168713557 0 3.6040201783 -1.7842625692 1.4508153028 0 1.5080295527 -3.0296619238 -0.6983871574 0 0.7909183662 -3.4312791664 -0.1680373092 0 1.8816794954 0.9092488288 0.3082348417 0 2.2467351446 0.1031061702 0.7295987225 0 1.2277110446 1.2966502259 0.9375007609 0 -1.145169028 -0.3761233621 2.7222672759 0 -1.9674216231 -0.3521967963 3.2274544334 0 -1.3876891171 -0.7083209777 1.8226133572 0 0.6775281077 -2.4756439689 3.0934885655 0 1.4389212171 -2.150964653 2.5709878316 0 0.0455598161 -1.7278103628 3.0899675322 0 -3.0256098553 0.6816678504 -1.1467545661 0 -2.7332055013 -0.1004377581 -0.6458333644 0 -2.4637455171 0.6825853648 -1.9481769419 0 -0.5329999923 -3.8548412759 1.0509170059 0 -0.1216520449 -3.4791941552 1.8660240798 0 -0.8439753346 -4.7391144865 1.2788941012 0 -0.0258084392 2.0339727675 1.9224693046 0 -0.4540970101 1.2290331783 2.2827020216 0 -0.6563216722 2.3664786395 1.2493483429 0 0.3859005818 -0.595589048 -1.4632667394 0 0.8968147348 0.0464925137 -0.9225732352 0 -0.0882929307 -0.0843706374 -2.1522474427 0 2.4252975652 2.6504033922 -1.7356351863 0 2.3263800088 2.0242058523 -0.9860044459 0 2.9160114828 3.3989973891 -1.3752083762 0 -0.2054945518 3.316137478 -2.361755528 0 0.7253832309 3.1207986378 -2.1177510238 0 -0.8743531586 -1.1237217016 -0.3488285446 0 -0.7111848101 3.2682784586 -1.524542635 0 -1.4399252507 -2.3333255388 0.443671599 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:-1.6183,-1.3946,.2395;2.364,-2.1408,.5717;1.0939,-2.2494,-1.117;-1.1421,.9142,-3.209;-1.1881,.8092,-4.1669;-1.7731,2.8836,-.0753;-2.4257,3.5494,.1748;-.7896,1.8225,-3.0356;-2.2892,2.1046,-.395;2.6725,-1.5698,1.3169;3.604,-1.7843,1.4508;1.508,-3.0297,-.6984;.7909,-3.4313,-.168;1.8817,.9092,.3082;2.2467,.1031,.7296;1.2277,1.2967,.9375;-1.1452,-.3761,2.7223;-1.9674,-.3522,3.2275;-1.3877,-.7083,1.8226;.6775,-2.4756,3.0935;1.4389,-2.151,2.571;.0456,-1.7278,3.09;-3.0256,.6817,-1.1468;-2.7332,-.1004,-.6458;-2.4637,.6826,-1.9482;-.533,-3.8548,1.0509;-.1217,-3.4792,1.866;-.844,-4.7391,1.2789;-.0258,2.034,1.9225;-.4541,1.229,2.2827;-.6563,2.3665,1.2493;.3859,-.5956,-1.4633;.8968,.0465,-.9226;-.0883,-.0844,-2.1522;2.4253,2.6504,-1.7356;2.3264,2.0242,-.986;2.916,3.399,-1.3752;-.2055,3.3161,-2.3618;.7254,3.1208,-2.1178;-.8744,-1.1237,-.3488;-.7112,3.2683,-1.5245;-1.4399,-2.3333,.4437; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF7/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 CONF7 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 1293.9996721748 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) -0.0454625583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.065271 0.000000 3.150733 2.115804 0.000000 4.177277 5.993329 4.402797 0.000000 4.945528 6.616211 4.885113 0.964689 0.000000 4.292571 6.540593 5.970969 3.754571 4.624518 0.000000 5.009945 7.448371 6.905278 4.476873 5.281169 0.965299 0.000000 4.665111 6.218249 4.879510 0.989697 1.570176 3.294869 3.995676 0.000000 3.618955 6.372612 5.560884 3.263626 4.137292 0.987656 1.559168 3.049703 0.000000 4.427480 0.988128 2.979460 6.419120 7.115831 6.444740 7.314579 6.514482 6.407025 0.000000 5.375134 1.561242 3.620821 7.177842 7.826145 7.282290 8.150741 7.241632 7.297948 0.965231 0.000000 3.650666 1.770883 0.977506 5.374038 5.834044 6.791237 7.715018 5.855405 6.393055 2.747434 3.250118 0.000000 3.180997 2.165012 1.545681 5.645086 6.155369 6.816209 7.693816 6.190617 6.339096 3.034851 3.639628 0.978170 0.000000 4.190770 3.099177 3.553682 4.638372 5.427706 4.171659 5.053933 4.376217 4.395397 2.790787 3.395136 4.082636 4.500753 0.000000 4.173975 2.252509 3.205139 5.258791 6.022615 4.953615 5.832410 5.133493 5.083822 1.823411 2.434037 3.521231 3.926453 0.980142 0.000000 3.978687 3.638827 4.100366 4.791245 5.668180 3.542488 4.359411 4.486843 3.846682 3.232328 3.924584 4.633755 4.875071 0.986778 1.583092 0.000000 2.724898 4.478093 4.823092 6.069997 6.990492 4.341288 4.851759 6.173611 4.144895 4.239644 5.114122 5.077559 4.629932 4.079405 3.963004 3.407950 0.000000 3.183713 5.386407 5.643136 6.611566 7.525435 4.627813 4.975100 6.733676 4.388807 5.163500 6.020650 5.887258 5.349631 4.992862 4.919929 4.262799 0.965342 0.000000 1.740766 4.206193 4.144188 5.292442 6.181953 4.080779 4.682030 5.510452 3.693641 4.181271 5.119868 4.486564 4.015411 3.949512 3.880997 3.412280 0.989216 1.560927 0.000000 3.818986 3.052150 4.237024 7.383995 8.184335 6.690944 7.379073 7.628411 6.476844 2.820776 3.426476 3.921096 3.400536 4.545890 3.834102 4.379633 2.804999 3.394515 3.000613 0.000000 3.918489 2.202934 3.705347 7.033148 7.814237 6.532010 7.291911 7.224198 6.387927 1.852631 2.465139 3.386104 3.092147 3.831578 3.020615 3.820856 3.138546 3.907645 3.260523 0.978848 0.000000 3.317301 3.447800 4.366836 6.933088 7.785875 5.881492 6.515747 7.129170 5.681846 3.173265 3.918245 4.264419 3.751261 4.250112 3.710629 3.895890 1.838504 2.441989 2.167890 0.979107 1.545916 0.000000 2.865852 6.322004 5.055935 2.802573 3.537493 2.750501 3.214097 3.141469 1.769753 6.603560 7.535262 5.876129 5.695622 5.123502 5.626105 4.776302 4.429933 4.617612 3.664969 6.454573 6.463548 5.760858 0.000000 1.923972 5.623820 4.414387 3.182887 3.951265 3.186190 3.753604 3.631284 2.263200 5.935727 6.884158 5.154725 4.872601 4.819427 5.170402 4.488615 3.733894 3.956282 2.876311 5.590817 5.653250 4.932148 0.973710 0.000000 3.132974 6.134238 4.684481 1.841188 2.562408 2.971369 3.567527 2.298821 2.112993 6.489591 7.379449 5.578329 5.539460 4.901580 5.449303 4.725575 4.967148 5.301346 4.160694 6.727585 6.609286 6.122869 0.978760 1.543319 0.000000 2.808754 3.400046 3.150242 6.423498 7.029047 6.943565 7.692426 6.999867 6.378830 3.945537 4.643506 2.811901 1.848787 5.392477 4.847218 5.445258 3.907639 4.366165 3.350612 2.745845 3.016999 3.002785 5.623413 4.670697 5.771532 0.000000 3.038265 3.105652 3.447926 6.789614 7.478182 6.854307 7.587541 7.251241 6.402261 3.428490 4.114101 3.071506 2.229907 5.069366 4.442251 5.048923 3.377838 3.877947 3.046715 1.775520 2.167154 2.143208 5.901066 4.954355 6.111787 0.987278 0.000000 3.586878 4.188387 3.961602 7.224238 7.781921 7.797642 8.510061 7.853224 7.192120 4.734073 5.342787 3.516219 2.544980 6.346289 5.770729 6.390531 4.605403 4.929915 4.103480 3.275824 3.685057 3.624805 6.326783 5.365733 6.514021 0.964686 1.566484 0.000000 4.138050 4.996451 5.370194 5.369568 6.319101 2.786787 3.333271 5.021007 3.240170 4.542562 5.289332 5.904400 5.908150 2.740304 3.211797 1.756451 2.775105 3.341654 3.063473 4.711965 4.481039 3.939436 4.499741 4.299056 4.769873 5.974527 5.514289 6.852612 0.000000 3.523260 4.714340 5.104249 5.543595 6.504765 3.168246 3.703372 5.361817 3.362201 4.306036 5.122529 5.556376 5.410610 3.075164 3.312754 2.154673 1.802034 2.383904 2.199231 3.957598 3.884715 3.105521 4.321280 3.941846 4.715679 5.231568 4.738306 6.064522 0.980371 0.000000 4.011340 5.467836 5.474384 4.714045 5.660685 1.808159 2.384305 4.321381 2.332135 5.155578 5.951450 6.131592 6.141456 3.074193 3.717625 2.188918 3.151242 3.608751 3.212153 5.350342 5.152094 4.543536 3.767416 3.740433 4.040600 6.225705 5.902377 7.108132 0.980408 1.549999 0.000000 2.748631 3.231395 1.832009 2.768003 3.429322 4.323486 5.269702 3.114723 3.948170 3.729181 4.501235 2.787279 3.143692 2.764075 2.959652 3.170631 4.462178 5.253592 3.735684 4.937983 4.450085 4.704221 3.656497 3.262238 3.160593 4.217609 4.433618 5.118676 4.306659 4.250544 4.149500 0.000000 3.123022 3.028190 2.312503 3.184015 3.931149 3.986925 4.951178 3.234713 3.829435 3.283382 4.039010 3.144292 3.560258 1.796996 2.134283 2.265450 4.199186 5.058214 3.650308 4.747422 4.162651 4.469146 3.979839 3.643518 3.570692 4.599939 4.609123 5.547868 3.591041 3.673847 3.537204 0.982676 0.000000 3.127047 4.202723 2.675209 1.795657 2.463059 3.995134 4.907471 2.215520 3.566955 4.675818 5.431839 3.651944 3.988972 3.304852 3.713831 3.631202 4.996299 5.704739 4.228151 5.815704 5.377002 5.495419 3.197759 3.043863 2.504524 4.967341 5.260461 5.831846 4.592886 4.639787 4.230860 0.980254 1.581032 0.000000 6.050981 5.318211 5.115000 4.232255 4.728373 4.520798 5.290603 3.565264 4.931688 5.214322 5.586512 5.846401 6.489640 2.739442 3.549364 3.226843 6.463822 7.276252 6.203308 7.256135 6.524805 6.936739 5.825383 5.946844 5.274488 7.670372 7.551878 8.624413 4.446306 5.143757 4.299665 3.843149 3.126928 3.737739 0.000000 5.361996 4.446939 4.449679 4.266682 4.893427 4.286458 5.124096 3.735118 4.653943 4.282525 4.698392 5.127768 5.726171 1.765203 2.576870 2.331584 5.618230 6.468173 5.399013 6.293618 5.556242 5.991103 5.520149 5.498112 5.066658 6.847503 6.664408 7.805346 3.740602 4.364378 3.743055 3.294930 2.441113 3.411285 0.981761 0.000000 6.793108 5.897852 5.940613 5.099592 5.598581 4.893174 5.564114 4.355914 5.452561 5.656474 5.943564 6.615751 7.254375 3.178470 3.967498 3.552301 6.894493 7.687905 6.754107 7.713071 6.968238 7.379800 6.537502 6.685184 6.053839 8.390467 8.187949 9.349365 4.625178 5.426480 4.551479 4.729264 3.939711 4.665135 0.964936 1.545703 0.000000 5.563624 6.707161 5.849190 2.713791 3.241721 2.805746 3.379041 1.739570 3.110899 6.759264 7.420389 6.780275 7.164696 4.156712 5.088563 4.125227 6.353193 6.913778 5.924761 8.005258 7.544883 7.431401 4.045950 4.583306 3.493757 7.948366 8.003604 8.862791 4.475580 5.097921 3.761006 4.056924 3.738571 3.408971 2.785013 3.157874 3.274743 0.000000 5.607021 6.132124 5.475057 3.089944 3.633706 3.235767 3.920330 2.196181 3.617753 6.131046 6.714227 6.360448 6.836330 3.480428 4.419093 3.593663 6.257252 6.919835 5.886740 7.647188 7.091184 7.147832 4.578443 4.950226 4.017982 7.764247 7.755504 8.705074 4.250748 4.932944 3.716916 3.788817 3.302907 3.307018 1.804714 2.246454 2.329725 0.981952 0.000000 0.986447 3.516959 2.393998 3.522113 4.290916 4.115981 4.951705 3.988278 3.525013 3.943815 4.871433 3.070920 2.851427 3.487179 3.522684 3.454203 3.172361 3.818357 2.269632 4.010683 3.864168 3.610607 2.919593 2.142581 2.889088 3.087851 3.319696 3.965031 3.981188 3.554859 3.844893 1.763274 2.199004 2.224963 5.201437 4.534328 5.989600 4.920528 4.868696 0.000000 5.067281 6.565780 5.819717 2.926611 3.640946 1.837349 2.430317 2.092740 2.262769 6.552104 7.280242 6.728410 6.998607 3.955634 4.883519 3.702471 5.612967 6.104707 5.241608 7.499825 7.124923 6.843045 3.491395 4.026034 3.152260 7.576515 7.574423 8.485000 3.724935 4.326630 2.917315 4.017066 3.650744 3.467314 3.203725 3.326340 3.632622 0.979254 1.561209 4.549571 0.000000 0.977095 3.810974 2.977074 4.896619 5.585323 5.253269 5.970849 5.458882 4.595599 4.272869 5.172736 3.237224 2.560538 4.643887 4.428252 4.531763 3.018198 3.457249 2.131865 3.394907 3.584200 3.094543 3.759526 2.800961 3.983072 1.872504 2.252542 2.615449 4.822848 4.128473 4.832319 3.160662 3.604235 3.691003 6.672846 5.934400 7.425768 6.427338 6.402884 1.552762 5.981881 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:1.0241,-1.7666,-.6715;2.4578,2.0359,-.5631;1.438,1.008,-2.1059;-2.6634,-.5872,-2.2402;-3.098,-.5101,-3.098;-2.7138,-1.4459,1.4145;-3.2356,-2.0567,1.9497;-3.2665,-.1727,-1.5738;-2.3226,-1.9882,.6876;2.4341,2.2938,.3905;2.8327,3.1714,.4407;2.3754,1.2796,-2.1622;2.878,.4592,-1.9859;-.2876,1.9035,.8689;.6649,2.1237,.7976;-.3753,1.2108,1.5661;1.5887,-1.5426,1.9848;1.7085,-2.4204,2.3682;1.3422,-1.6901,1.0382;3.8189,-.0091,1.2481;3.3913,.8461,1.0387;3.0964,-.5562,1.6187;-1.6652,-2.7523,-.767;-.7017,-2.6122,-.7633;-2.0063,-2.0874,-1.3992;3.6714,-1.0568,-1.2857;3.8635,-.727,-.3752;4.4765,-1.4836,-1.6022;-.658,-.0869,2.7156;.1336,-.6396,2.5457;-1.3957,-.5813,2.3002;-.2312,.5245,-1.526;-.3911,1.0173,-.691;-1.1004,.2042,-1.8466;-2.7401,2.8974,.1605;-1.8348,2.6331,.4333;-3.0882,3.4061,.903;-4.0486,.4592,-.1543;-3.6069,1.3229,-.002;.6029,-.9248,-.9665;-3.6405,-.16,.4852;1.9399,-1.7134,-1.008; 0.4182353 0.2424729 0.2308798 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= 1.61D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74694456364 -1070.74694456 1 1.067090032048e+03 -5.118901366364e+03 1.687096371734e+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. PT12306.400S Tue Nov 5 06:24:55 2024 -19.12958 -19.12952 -19.12885 -19.12818 -19.12814 -19.12278 -19.11934 -19.11891 -19.11743 -19.11655 -19.11548 -19.11430 -19.11248 -19.11095 -1.02989 -1.02465 -1.02123 -1.01829 -1.01692 -1.01369 -1.01136 -1.00640 -1.00358 -0.99974 -0.99814 -0.99206 -0.99108 -0.98766 -0.54789 -0.54278 -0.54161 -0.53971 -0.53810 -0.53526 -0.53377 -0.53103 -0.52622 -0.52456 -0.52361 -0.52184 -0.51880 -0.51797 -0.44883 -0.43537 -0.42938 -0.41905 -0.41747 -0.41071 -0.40033 -0.39684 -0.39615 -0.39281 -0.38193 -0.37791 -0.37540 -0.36197 -0.33008 -0.32932 -0.32788 -0.32722 -0.32626 -0.32298 -0.32239 -0.32148 -0.31944 -0.31905 -0.31739 -0.31684 -0.31608 -0.31301 0.00008 0.02619 0.03828 0.04330 0.05814 0.06149 0.07197 0.08331 0.08861 0.10105 0.10320 0.10749 0.11279 0.11506 0.11655 0.12627 0.13186 0.14041 0.14252 0.14813 0.14914 0.15047 0.15407 0.15967 0.17047 0.17557 0.17892 0.18108 0.18757 0.18971 0.19289 0.20286 0.20445 0.20718 0.21135 0.21472 0.22283 0.22520 0.23004 0.23217 0.23424 0.23882 0.24164 0.24353 0.24733 0.25584 0.26040 0.26466 0.26931 0.27122 0.27343 0.27396 0.27559 0.27708 0.28088 0.28143 0.28243 0.29034 0.29340 0.29831 0.30184 0.30310 0.30665 0.31590 0.32486 0.33209 0.33810 0.34500 0.35515 0.36312 0.37933 0.40598 0.42169 0.43637 0.45233 0.45849 0.46830 0.47479 0.48261 0.48376 0.49282 0.50011 0.51237 0.51509 0.52887 0.53433 0.54162 0.55103 0.55530 0.56012 0.56562 0.57936 0.58136 0.58699 0.58895 0.60037 0.61306 0.61993 0.62599 0.62915 0.63390 0.64343 0.65006 0.65760 0.66327 0.66874 0.67971 0.68526 0.69325 0.70461 0.71816 0.72726 0.93941 0.94351 0.95960 0.96234 0.97291 0.98644 0.98894 0.99455 1.00003 1.00700 1.01367 1.01787 1.02620 1.03478 1.03829 1.04830 1.05341 1.05436 1.05838 1.06284 1.06917 1.07057 1.07172 1.07682 1.08589 1.09067 1.09947 1.10034 1.10975 1.11154 1.11783 1.12732 1.13104 1.13373 1.14158 1.14976 1.15764 1.17097 1.17339 1.18053 1.19472 1.20634 1.22386 1.25374 1.26454 1.27245 1.28155 1.29188 1.29885 1.30203 1.30917 1.31290 1.31870 1.32623 1.33416 1.34645 1.35525 1.35818 1.37351 1.37721 1.37903 1.39296 1.39889 1.40119 1.41197 1.41856 1.42631 1.43615 1.44429 1.45040 1.46456 1.47432 1.48229 1.48785 1.49192 1.50197 1.50638 1.51159 1.52334 1.53288 1.54807 1.57093 1.57422 1.58319 1.59589 1.59938 1.60945 1.62545 1.63390 1.63800 1.64668 1.66428 1.68070 1.68922 1.69766 1.71363 1.71813 1.73131 1.73742 1.74427 1.75866 1.76880 1.77540 1.78705 1.79447 1.80356 1.82147 1.82428 1.84016 1.84467 1.86517 1.89133 2.03026 2.03605 2.03928 2.04281 2.05714 2.06349 2.16891 2.19576 2.24420 2.26380 2.26961 2.28778 2.29349 2.30753 2.31835 2.34313 2.34644 2.35685 2.36950 2.38455 2.40493 2.42334 2.43566 2.43932 2.44798 2.46836 2.47397 2.50795 2.53000 2.54958 2.57852 2.58357 2.59620 2.61129 2.68571 2.69273 2.70500 2.70670 2.71783 2.72345 2.73334 2.73852 2.74855 2.75778 2.76729 2.78394 2.79198 2.80233 2.81308 2.82558 2.83349 2.85190 2.86552 2.90209 2.90880 2.91788 3.06510 3.07137 3.07757 3.08025 3.08448 3.09127 3.09178 3.09261 3.09469 3.10097 3.10997 3.11893 3.12742 3.13332 3.13585 3.14925 3.15644 3.16188 3.16499 3.16565 3.17505 3.18127 3.18821 3.19405 3.20011 3.20861 3.21441 3.22398 3.28650 3.30181 3.30580 3.30974 3.31241 3.32488 3.33029 3.33931 3.34057 3.34570 3.35260 3.36660 3.37557 3.40956 3.69588 3.70538 3.71289 3.71542 3.72244 3.72787 3.73083 3.74102 3.74507 3.75361 3.75580 3.76627 3.79304 3.80166 3.91504 3.91629 3.92473 3.92915 3.93238 3.93845 3.94012 3.94266 3.94828 3.95274 3.96257 3.97659 3.98702 4.02210 5.00484 5.01561 5.01956 5.02714 5.03258 5.04281 5.05214 5.05762 5.06800 5.07335 5.08688 5.11203 5.11723 5.13361 5.37000 5.38561 5.40393 5.41534 5.42766 5.43761 5.45409 5.46244 5.47386 5.48517 5.49381 5.50626 5.52811 5.58502 5.65271 5.65943 5.66264 5.66754 5.67652 5.68997 5.69382 5.71853 5.72119 5.72674 5.75215 5.76616 5.78347 5.80322 49.88200 49.90009 49.91173 49.91610 49.92195 49.92461 49.92932 49.93581 49.94412 49.94971 49.95480 49.96648 49.96784 49.99478 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 -0.799053 0.408095 0.368785 -0.784899 0.355953 -0.728867 0.334350 0.406001 0.395685 -0.752236 0.345234 -0.742572 0.387992 -0.820998 0.405585 0.402501 -0.756868 0.336298 0.424786 -0.750177 0.381097 0.372571 -0.714944 0.359065 0.373007 -0.774989 0.392624 0.366164 -0.784527 0.389017 0.393530 -0.846821 0.404532 0.446704 -0.751963 0.417786 0.322330 -0.784199 0.417926 0.399230 0.380042 0.406221 -0.00000 2.2912 -2.7091 0.3444 3.5647 -96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123 -1.6329 7.5276 -5.8947 -2.4168 -4.8183 -0.0123 63.5542 42.9855 -40.9294 46.7335 -40.6821 -27.1777 -54.7771 -44.4639 70.4204 13.7124 -3823.3059 -1505.5804 -1416.5073 -32.8151 -301.6251 -22.3274 -16.9596 153.4903 1.4006 -648.9244 -708.3508 -439.7516 83.3316 -73.6899 -51.9400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7469446 RMSD=1.516e-09 Dipole=-0.8975733,-0.7791004,0.744511 Quadrupole=4.7474264,1.4609078,-6.2083342,1.8649987,-2.604239,-0.4412698 PG=C01 [X(H28O14)] 0 -1.6183408968 -1.3945945534 0.239548731 0 2.3640273008 -2.1408007682 0.5717391929 0 1.0939220343 -2.2493810574 -1.1169499108 0 -1.1421365942 0.9141536797 -3.2090093406 0 -1.1880813314 0.8091783756 -4.1668683886 0 -1.7731109391 2.8836133863 -0.0753367604 0 -2.4257353367 3.5494386825 0.1747819342 0 -0.7896487284 1.822546597 -3.0355903365 0 -2.2891898323 2.1045623397 -0.3950350099 0 2.6724929791 -1.5698157194 1.3168713557 0 3.6040201783 -1.7842625692 1.4508153028 0 1.5080295527 -3.0296619238 -0.6983871574 0 0.7909183662 -3.4312791664 -0.1680373092 0 1.8816794954 0.9092488288 0.3082348417 0 2.2467351446 0.1031061702 0.7295987225 0 1.2277110446 1.2966502259 0.9375007609 0 -1.145169028 -0.3761233621 2.7222672759 0 -1.9674216231 -0.3521967963 3.2274544334 0 -1.3876891171 -0.7083209777 1.8226133572 0 0.6775281077 -2.4756439689 3.0934885655 0 1.4389212171 -2.150964653 2.5709878316 0 0.0455598161 -1.7278103628 3.0899675322 0 -3.0256098553 0.6816678504 -1.1467545661 0 -2.7332055013 -0.1004377581 -0.6458333644 0 -2.4637455171 0.6825853648 -1.9481769419 0 -0.5329999923 -3.8548412759 1.0509170059 0 -0.1216520449 -3.4791941552 1.8660240798 0 -0.8439753346 -4.7391144865 1.2788941012 0 -0.0258084392 2.0339727675 1.9224693046 0 -0.4540970101 1.2290331783 2.2827020216 0 -0.6563216722 2.3664786395 1.2493483429 0 0.3859005818 -0.595589048 -1.4632667394 0 0.8968147348 0.0464925137 -0.9225732352 0 -0.0882929307 -0.0843706374 -2.1522474427 0 2.4252975652 2.6504033922 -1.7356351863 0 2.3263800088 2.0242058523 -0.9860044459 0 2.9160114828 3.3989973891 -1.3752083762 0 -0.2054945518 3.316137478 -2.361755528 0 0.7253832309 3.1207986378 -2.1177510238 0 -0.8743531586 -1.1237217016 -0.3488285446 0 -0.7111848101 3.2682784586 -1.524542635 0 -1.4399252507 -2.3333255388 0.443671599 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:-1.6183,-1.3946,.2395;2.364,-2.1408,.5717;1.0939,-2.2494,-1.117;-1.1421,.9142,-3.209;-1.1881,.8092,-4.1669;-1.7731,2.8836,-.0753;-2.4257,3.5494,.1748;-.7896,1.8225,-3.0356;-2.2892,2.1046,-.395;2.6725,-1.5698,1.3169;3.604,-1.7843,1.4508;1.508,-3.0297,-.6984;.7909,-3.4313,-.168;1.8817,.9092,.3082;2.2467,.1031,.7296;1.2277,1.2967,.9375;-1.1452,-.3761,2.7223;-1.9674,-.3522,3.2275;-1.3877,-.7083,1.8226;.6775,-2.4756,3.0935;1.4389,-2.151,2.571;.0456,-1.7278,3.09;-3.0256,.6817,-1.1468;-2.7332,-.1004,-.6458;-2.4637,.6826,-1.9482;-.533,-3.8548,1.0509;-.1217,-3.4792,1.866;-.844,-4.7391,1.2789;-.0258,2.034,1.9225;-.4541,1.229,2.2827;-.6563,2.3665,1.2493;.3859,-.5956,-1.4633;.8968,.0465,-.9226;-.0883,-.0844,-2.1522;2.4253,2.6504,-1.7356;2.3264,2.0242,-.986;2.916,3.399,-1.3752;-.2055,3.3161,-2.3618;.7254,3.1208,-2.1178;-.8744,-1.1237,-.3488;-.7112,3.2683,-1.5245;-1.4399,-2.3333,.4437; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF7/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 CONF7 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 1293.9996721748 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) -0.0454625583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.065271 0.000000 3.150733 2.115804 0.000000 4.177277 5.993329 4.402797 0.000000 4.945528 6.616211 4.885113 0.964689 0.000000 4.292571 6.540593 5.970969 3.754571 4.624518 0.000000 5.009945 7.448371 6.905278 4.476873 5.281169 0.965299 0.000000 4.665111 6.218249 4.879510 0.989697 1.570176 3.294869 3.995676 0.000000 3.618955 6.372612 5.560884 3.263626 4.137292 0.987656 1.559168 3.049703 0.000000 4.427480 0.988128 2.979460 6.419120 7.115831 6.444740 7.314579 6.514482 6.407025 0.000000 5.375134 1.561242 3.620821 7.177842 7.826145 7.282290 8.150741 7.241632 7.297948 0.965231 0.000000 3.650666 1.770883 0.977506 5.374038 5.834044 6.791237 7.715018 5.855405 6.393055 2.747434 3.250118 0.000000 3.180997 2.165012 1.545681 5.645086 6.155369 6.816209 7.693816 6.190617 6.339096 3.034851 3.639628 0.978170 0.000000 4.190770 3.099177 3.553682 4.638372 5.427706 4.171659 5.053933 4.376217 4.395397 2.790787 3.395136 4.082636 4.500753 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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:1.0241,-1.7666,-.6715;2.4578,2.0359,-.5631;1.438,1.008,-2.1059;-2.6634,-.5872,-2.2402;-3.098,-.5101,-3.098;-2.7138,-1.4459,1.4145;-3.2356,-2.0567,1.9497;-3.2665,-.1727,-1.5738;-2.3226,-1.9882,.6876;2.4341,2.2938,.3905;2.8327,3.1714,.4407;2.3754,1.2796,-2.1622;2.878,.4592,-1.9859;-.2876,1.9035,.8689;.6649,2.1237,.7976;-.3753,1.2108,1.5661;1.5887,-1.5426,1.9848;1.7085,-2.4204,2.3682;1.3422,-1.6901,1.0382;3.8189,-.0091,1.2481;3.3913,.8461,1.0387;3.0964,-.5562,1.6187;-1.6652,-2.7523,-.767;-.7017,-2.6122,-.7633;-2.0063,-2.0874,-1.3992;3.6714,-1.0568,-1.2857;3.8635,-.727,-.3752;4.4765,-1.4836,-1.6022;-.658,-.0869,2.7156;.1336,-.6396,2.5457;-1.3957,-.5813,2.3002;-.2312,.5245,-1.526;-.3911,1.0173,-.691;-1.1004,.2042,-1.8466;-2.7401,2.8974,.1605;-1.8348,2.6331,.4333;-3.0882,3.4061,.903;-4.0486,.4592,-.1543;-3.6069,1.3229,-.002;.6029,-.9248,-.9665;-3.6405,-.16,.4852;1.9399,-1.7134,-1.008; 0.4182353 0.2424729 0.2308798 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= 8.36D-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= 864 862 864 864 864 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75798653863 -1070.78413404946 -0.026147510825 -1070.78423944772 -0.000105398260 -1070.78425781266 -0.000018364948 -1070.78426758826 -0.000009775597 -1070.78426767240 -0.000000084138 -1070.78426768923 -0.000000016830 -1070.78426768981 -0.000000000585 -1070.78426769 8 1.066994968485e+03 -5.119217484827e+03 1.687470230635e+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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0.22936 0.23451 0.23570 0.24088 0.24401 0.25286 0.25671 0.26232 0.26644 0.26731 0.26895 0.26934 0.27074 0.27276 0.27634 0.27777 0.28028 0.28757 0.28957 0.29472 0.29755 0.29895 0.30377 0.30942 0.31704 0.32117 0.32535 0.33580 0.34398 0.35118 0.36772 0.38821 0.39139 0.40654 0.43184 0.43808 0.44915 0.45192 0.46107 0.46739 0.46904 0.47299 0.48604 0.48940 0.49645 0.49744 0.50775 0.51705 0.51899 0.52562 0.52883 0.52972 0.53732 0.54140 0.54498 0.55015 0.55305 0.55697 0.56584 0.57472 0.57893 0.58455 0.58733 0.59353 0.60152 0.60781 0.61433 0.62076 0.62951 0.63454 0.63772 0.65080 0.65699 0.66492 0.66893 0.67243 0.68260 0.68529 0.68666 0.69932 0.70771 0.71323 0.71505 0.72395 0.73350 0.74012 0.75276 0.75604 0.76585 0.76647 0.77053 0.78068 0.78687 0.79330 0.80870 0.81747 0.82315 0.83201 0.83423 0.84304 0.85136 0.85875 0.86180 0.86484 0.86694 0.87134 0.87737 0.88356 0.89309 0.89589 0.89769 0.90477 0.90871 0.91074 0.91774 0.92139 0.92524 0.93232 0.93366 0.94365 0.94744 0.95004 0.95322 0.95851 0.96674 0.96885 0.97033 0.97508 0.97950 0.98160 0.98793 0.99816 1.00232 1.00583 1.00993 1.01832 1.02179 1.02829 1.03109 1.03304 1.03990 1.04645 1.05149 1.05753 1.06194 1.06594 1.07136 1.07367 1.07795 1.08634 1.08977 1.09422 1.09914 1.10313 1.10672 1.11534 1.11735 1.12622 1.12828 1.13222 1.13816 1.14208 1.14527 1.15533 1.16030 1.16498 1.17597 1.18408 1.19305 1.19728 1.19993 1.21299 1.21495 1.21894 1.22277 1.22532 1.23170 1.23798 1.24984 1.25452 1.26057 1.26501 1.28241 1.28669 1.29049 1.29429 1.31004 1.31623 1.32152 1.33230 1.33715 1.34282 1.35721 1.36075 1.36312 1.37230 1.38496 1.39057 1.39885 1.40690 1.41442 1.42113 1.42831 1.43505 1.44544 1.45153 1.45570 1.46511 1.48366 1.49356 1.49628 1.51221 1.52277 1.52515 1.52740 1.53154 1.53977 1.54644 1.55605 1.55897 1.56249 1.56549 1.57356 1.58111 1.58485 1.59212 1.60652 1.61265 1.62165 1.63245 1.63759 1.65163 1.66890 1.67261 1.69078 1.71554 1.72009 1.73736 1.75272 1.75484 1.77966 1.79148 1.79897 1.80887 1.81971 1.82872 1.83734 1.85559 1.90214 1.90678 1.91933 1.95389 1.98046 1.99580 2.00976 2.02361 2.05085 2.07393 2.09486 2.10087 2.12817 2.13046 2.16580 2.18723 2.19539 2.21105 2.22069 2.22718 2.22977 2.24489 2.25068 2.27046 2.28012 2.29745 2.30494 2.32117 2.33485 2.34339 2.35896 2.36709 2.40333 2.41805 2.73039 2.73453 2.74144 2.74710 2.75282 2.75667 2.76586 2.77431 2.77660 2.78956 2.79722 2.81324 2.82473 2.84094 2.85689 2.87184 2.87385 2.88376 2.91007 2.93077 2.93919 2.94776 2.96752 2.98147 3.00494 3.05075 3.08792 3.10658 3.12217 3.13088 3.15442 3.15832 3.17882 3.18563 3.19121 3.20254 3.21078 3.22735 3.23559 3.24084 3.24646 3.25412 3.25775 3.26530 3.28188 3.29114 3.30339 3.31697 3.32466 3.33020 3.33808 3.34384 3.34443 3.35807 3.36636 3.37409 3.38317 3.38749 3.40355 3.41102 3.41664 3.42070 3.43037 3.44165 3.44630 3.45425 3.45668 3.45992 3.46610 3.47464 3.48216 3.48294 3.48646 3.49399 3.50135 3.50797 3.50934 3.51627 3.52141 3.52444 3.53209 3.53602 3.53977 3.55290 3.55600 3.56789 3.57196 3.57802 3.58958 3.59209 3.60960 3.61364 3.62906 3.63941 3.64377 3.66378 3.67107 3.72475 3.80038 3.81300 3.83045 3.83905 3.84180 3.85178 3.87290 3.88877 3.89079 3.93811 3.95849 3.97542 4.01250 4.02541 4.03166 4.04216 4.04579 4.05471 4.07015 4.08805 4.12037 4.14021 4.15659 4.16051 4.17352 4.17739 4.19088 4.19338 4.20079 4.20424 4.20791 4.20817 4.23021 4.23812 4.25191 4.25449 4.25800 4.26169 4.27904 4.28590 4.30307 4.31552 4.32012 4.33577 4.34265 4.35521 4.36486 4.36933 4.37822 4.38421 4.40259 4.41051 4.42198 4.44463 4.48621 4.51044 4.63916 4.64743 4.65608 4.65723 4.66036 4.66062 4.71489 4.73572 4.74329 4.76224 4.76997 4.77418 4.79662 4.81126 4.84874 4.85943 4.86623 4.87705 4.88286 4.88788 4.89732 4.89977 4.90768 4.91837 4.92541 4.93885 4.94708 4.97165 5.03398 5.04129 5.04302 5.05179 5.05613 5.06168 5.10301 5.13487 5.13951 5.15547 5.16277 5.17283 5.17741 5.17918 5.18062 5.19504 5.20860 5.21442 5.22894 5.24402 5.25126 5.25550 5.25989 5.26351 5.26728 5.27429 5.27912 5.28936 5.29454 5.30410 5.30501 5.31027 5.31882 5.32518 5.33445 5.34246 5.34992 5.35203 5.36107 5.37480 5.37787 5.38270 5.38676 5.38851 5.39503 5.40052 5.40188 5.40594 5.41025 5.41928 5.42746 5.43758 5.43957 5.44586 5.45336 5.45538 5.46147 5.47172 5.47713 5.48119 5.48638 5.50194 5.51425 5.51872 5.53570 5.54075 5.55329 5.56391 5.57247 5.58261 5.58464 5.58678 5.59434 5.59735 5.60267 5.60535 5.60950 5.61203 5.61648 5.61910 5.62637 5.63373 5.64157 5.66645 5.68373 5.68844 5.69932 5.70819 5.71254 5.72481 5.73013 5.73137 5.74171 5.75221 5.75589 5.77852 5.79863 5.80040 5.82324 5.83852 5.86308 5.87665 5.89738 5.90908 5.91420 5.91994 5.92953 5.94695 5.96761 5.99450 6.00705 6.01081 6.93966 6.94866 6.95146 6.95611 6.96128 6.97321 6.98132 6.99584 7.00226 7.00384 7.01498 7.01704 7.01761 7.03156 7.04107 7.04296 7.05539 7.05814 7.06341 7.07945 7.09830 7.09905 7.11093 7.12919 7.14976 7.16642 7.17746 7.21859 14.36161 14.36853 14.37309 14.37660 14.38046 14.38381 14.38727 14.38856 14.39042 14.39341 14.39604 14.39921 14.40018 14.40628 14.40960 14.41178 14.41443 14.42268 14.42316 14.42618 14.43061 14.43640 14.44052 14.44500 14.45077 14.45773 14.45998 14.46414 14.46629 14.47689 14.48167 14.48862 14.49174 14.49586 14.49598 14.50377 14.50987 14.51284 14.52706 14.54450 14.57343 14.62150 14.66852 14.67145 14.67589 14.68437 14.68877 14.69098 14.69515 14.70318 14.70692 14.71300 14.71686 14.71936 14.74245 14.75054 15.04849 15.05568 15.05798 15.06221 15.06692 15.07032 15.07258 15.08009 15.08337 15.08450 15.08543 15.08910 15.09982 15.10850 50.01425 50.02396 50.02823 50.03436 50.04688 50.04786 50.05618 50.06408 50.07554 50.08150 50.09500 50.10461 50.10841 50.15534 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 -0.899490 0.472422 0.388307 -0.761425 0.315889 -0.763008 0.303388 0.458975 0.466552 -0.765028 0.306064 -0.814063 0.395813 -0.874166 0.425824 0.447282 -0.811971 0.294759 0.516963 -0.839267 0.415974 0.421053 -0.773144 0.367867 0.389482 -0.737437 0.432413 0.328090 -0.902940 0.446961 0.449209 -0.887562 0.445759 0.447674 -0.796784 0.477752 0.298906 -0.896110 0.462669 0.524044 0.443012 0.379291 -0.00000 2.2039 -2.6146 0.3037 3.4330 -95.2975 -86.9287 -99.9921 -2.2482 -4.4794 -0.1412 -1.2247 7.1441 -5.9194 -2.2482 -4.4794 -0.1412 61.2789 41.2254 -39.7685 45.3173 -39.2907 -27.0771 -53.0412 -42.8928 68.1430 13.4752 -3767.1579 -1492.0673 -1401.0405 -34.1094 -289.8944 -18.9301 -17.6656 149.6504 0.1329 -643.3915 -700.5152 -437.2338 79.6802 -71.8524 -50.2483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7842677 RMSD=6.754e-09 Dipole=-0.8674286,-0.7557334,0.7076163 Quadrupole=4.5112403,1.3992499,-5.9104902,1.6525129,-2.5125576,-0.6593678 PG=C01 [X(H28O14)] 0 -1.6183408968 -1.3945945534 0.239548731 0 2.3640273008 -2.1408007682 0.5717391929 0 1.0939220343 -2.2493810574 -1.1169499108 0 -1.1421365942 0.9141536797 -3.2090093406 0 -1.1880813314 0.8091783756 -4.1668683886 0 -1.7731109391 2.8836133863 -0.0753367604 0 -2.4257353367 3.5494386825 0.1747819342 0 -0.7896487284 1.822546597 -3.0355903365 0 -2.2891898323 2.1045623397 -0.3950350099 0 2.6724929791 -1.5698157194 1.3168713557 0 3.6040201783 -1.7842625692 1.4508153028 0 1.5080295527 -3.0296619238 -0.6983871574 0 0.7909183662 -3.4312791664 -0.1680373092 0 1.8816794954 0.9092488288 0.3082348417 0 2.2467351446 0.1031061702 0.7295987225 0 1.2277110446 1.2966502259 0.9375007609 0 -1.145169028 -0.3761233621 2.7222672759 0 -1.9674216231 -0.3521967963 3.2274544334 0 -1.3876891171 -0.7083209777 1.8226133572 0 0.6775281077 -2.4756439689 3.0934885655 0 1.4389212171 -2.150964653 2.5709878316 0 0.0455598161 -1.7278103628 3.0899675322 0 -3.0256098553 0.6816678504 -1.1467545661 0 -2.7332055013 -0.1004377581 -0.6458333644 0 -2.4637455171 0.6825853648 -1.9481769419 0 -0.5329999923 -3.8548412759 1.0509170059 0 -0.1216520449 -3.4791941552 1.8660240798 0 -0.8439753346 -4.7391144865 1.2788941012 0 -0.0258084392 2.0339727675 1.9224693046 0 -0.4540970101 1.2290331783 2.2827020216 0 -0.6563216722 2.3664786395 1.2493483429 0 0.3859005818 -0.595589048 -1.4632667394 0 0.8968147348 0.0464925137 -0.9225732352 0 -0.0882929307 -0.0843706374 -2.1522474427 0 2.4252975652 2.6504033922 -1.7356351863 0 2.3263800088 2.0242058523 -0.9860044459 0 2.9160114828 3.3989973891 -1.3752083762 0 -0.2054945518 3.316137478 -2.361755528 0 0.7253832309 3.1207986378 -2.1177510238 0 -0.8743531586 -1.1237217016 -0.3488285446 0 -0.7111848101 3.2682784586 -1.524542635 0 -1.4399252507 -2.3333255388 0.443671599