Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF226 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:-.1818,1.8969,2.2329;-1.2766,-1.6625,1.6418;-2.7957,-.6146,-.8444;-1.8165,-1.4767,-2.124;-.9867,-.9968,-1.955;2.9955,.2305,-.4353;2.9386,-.5989,.099;-1.6955,-2.3196,-1.6507;3.8028,.1619,-.954;-2.0605,-2.2665,1.6361;-2.1184,-2.6356,2.5229;-3.2663,-.2347,-.074;-3.0576,-.8529,.6411;2.3666,2.497,1.1192;1.5111,2.284,1.5325;2.6126,1.7012,.6114;-1.2672,-3.7195,-.4933;-1.5752,-3.303,.3438;-1.7496,-4.5476,-.5768;2.4825,-1.9833,1.0104;1.666,-1.5623,1.338;2.1577,-2.5558,.2833;-2.1776,2.2337,.5161;-1.6566,2.458,-.2784;-2.5364,1.3384,.3308;1.5685,4.1955,-.7982;1.9047,3.6067,-.0777;1.1641,4.938,-.3387;.353,.0776,-1.2895;.0799,1.0116,-1.4185;1.3232,.0998,-1.1815;1.4145,-3.4245,-1.0966;.4831,-3.584,-.8455;1.3638,-2.6971,-1.7244;-.449,2.6673,-1.6038;.2943,3.2733,-1.3497;-.7022,2.908,-2.5003;.0368,-.66,1.3893;-.0191,.215,1.8348;-.4754,2.0895,3.1286;.0366,-.4327,.4346;-.9596,2.0714,1.638; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520710/Gau-1932341.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520710/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF226/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 CONF226 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 10 10 12 12 14 14 14 17 17 17 20 20 21 22 23 23 23 24 26 26 26 29 29 29 30 32 32 35 35 38 38 15 39 40 42 10 38 4 12 5 8 29 7 9 16 31 20 17 11 18 13 25 15 16 27 18 19 33 21 22 38 32 24 25 42 35 27 28 36 30 31 41 35 33 34 36 37 39 41 1.8724 1.736 0.9622 0.9946 0.9897 1.6715 1.8274 0.9795 0.9734 0.9742 1.8418 0.9883 0.962 1.8454 1.8359 1.7191 1.8662 0.9622 1.7262 0.968 1.7808 0.9737 0.9755 1.6964 0.9845 0.962 1.7905 0.9753 0.9808 1.8632 1.792 0.9762 0.9821 1.664 1.8051 0.9893 0.9623 1.6668 0.9816 0.9764 1.8256 1.748 0.9778 0.9622 0.9921 0.9622 0.9834 0.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 39 39 40 3 3 5 7 7 7 9 9 16 2 2 11 3 3 13 15 15 16 8 8 8 18 18 19 7 7 21 20 24 24 25 27 27 28 5 5 5 30 30 31 6 22 22 33 24 24 24 30 30 36 2 2 2 21 21 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 21 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 5 8 8 9 16 31 16 31 31 11 18 18 13 25 25 16 27 27 18 19 33 19 33 33 21 22 22 38 25 42 42 28 36 36 30 31 41 31 41 41 29 33 34 34 30 36 37 36 37 37 21 39 41 39 41 41 91.706 125.6447 116.5552 115.8492 96.0916 106.4419 95.893 97.7284 103.6647 106.2595 110.5001 96.1789 122.464 122.6964 95.6401 106.052 98.5124 118.4575 103.2806 108.9349 107.9289 105.3142 101.7343 103.5929 97.9392 118.4771 92.6143 106.3309 116.1756 122.5621 93.0141 99.4953 102.9205 161.8748 104.5294 100.3965 107.8049 104.7296 99.8729 105.2869 107.7709 140.8979 92.9889 105.6171 109.9898 94.2547 162.1074 106.0402 99.0783 103.9319 90.8477 112.5797 122.486 108.9509 114.5437 106.4324 113.6244 114.8704 106.601 119.5419 94.9096 103.571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 4 6 4 1 6 10 20 23 12 14 29 17 26 1 29 1 10 4 4 6 4 1 6 10 20 23 12 14 29 17 26 1 29 1 2 3 5 7 8 15 16 18 22 24 25 27 30 33 36 39 41 42 2 3 5 7 8 15 16 18 22 24 25 27 30 33 36 39 41 42 38 12 29 20 17 14 14 17 32 35 23 26 35 32 35 38 38 23 38 12 29 20 17 14 14 17 32 35 23 26 35 32 35 38 38 23 3 2 2 1 1 5 2 3 2 3 6 3 1 1 1 6 7 2 3 2 2 1 1 5 2 3 2 3 6 3 1 1 1 6 7 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 -2 172.7497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6876 169.762 170.9692 168.5536 177.7873 179.2928 169.6017 174.9234 177.3315 182.5339 174.7117 178.5341 177.1659 174.9604 173.7379 170.3078 175.7863 185.4123 182.1073 189.5518 171.9081 182.9554 177.432 183.9067 174.0749 174.3272 191.1106 177.2023 180.4034 181.4268 185.6085 182.1564 192.7449 176.0007 185.4473 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 39 39 40 40 42 42 15 15 39 39 40 40 15 15 15 40 40 40 42 42 42 5 5 8 8 3 3 3 5 5 5 3 3 3 8 8 8 7 7 9 9 31 31 9 9 16 16 31 31 2 2 2 11 11 11 11 11 11 18 18 18 7 9 16 3 3 13 13 15 15 16 16 8 8 18 18 19 19 7 22 7 7 21 21 20 20 20 25 25 25 42 42 42 27 27 27 28 28 28 5 5 5 31 31 31 41 41 41 5 30 41 5 5 5 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 12 12 12 12 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 12 12 12 12 17 17 17 17 17 17 29 29 29 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 17 17 17 17 17 17 38 38 38 38 38 38 31 31 31 23 23 23 23 26 26 26 26 32 32 32 32 32 32 21 21 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 38 38 38 38 38 38 38 38 38 16 27 16 27 16 27 24 25 24 25 24 25 2 21 41 2 21 41 2 21 41 13 25 13 25 18 19 33 18 19 33 30 31 41 30 31 41 15 27 15 27 15 27 21 22 21 22 21 22 8 19 33 8 19 33 21 39 41 21 39 41 29 29 29 24 42 24 42 28 36 28 36 22 34 22 34 22 34 38 38 33 34 33 34 2 39 41 30 36 37 30 36 37 24 30 37 24 30 37 24 36 37 24 36 37 24 36 37 6 6 6 2 21 39 2 21 39 2 21 39 12.9583 119.9906 137.4118 -115.5559 -84.6342 22.3981 4.2616 112.3397 -88.7814 19.2967 152.3932 -99.5286 -177.0426 33.4005 -65.5754 50.2329 -99.3241 161.7 -60.4454 149.9976 51.0217 -89.3461 23.3577 14.9685 127.6723 -12.3843 100.8366 -128.7886 84.1159 -162.6632 -32.2884 -59.271 148.1442 51.4108 -156.4531 50.9621 -45.7713 -51.8851 -157.3995 -179.4205 75.0652 46.5387 -58.9756 -178.9589 -76.0261 42.2391 145.172 -53.4371 49.4957 -73.9946 164.3925 19.3151 172.7845 51.1716 -93.9059 72.6598 -72.8622 174.1699 -50.1245 164.3536 51.3856 67.0752 -179.0873 -44.3115 15.0196 -91.8365 127.1427 20.2866 61.4551 -46.4916 169.9063 61.9597 102.4773 -0.1873 3.4018 -99.2628 -132.0665 125.2689 51.4872 -48.9738 -120.6988 -14.1923 -26.5363 79.9702 103.9753 -115.1723 -6.5462 -41.9631 -151.4395 77.0185 67.4364 -42.0401 -173.5821 62.7548 -34.5702 -159.0692 -45.0109 -142.3358 93.1652 72.3427 -173.6121 -54.0548 -127.6297 -13.5845 105.9729 -27.116 86.9292 -153.5135 -125.488 86.6894 -25.442 -5.6809 110.2072 -129.5036 105.9097 -138.2021 -17.9129 -147.144 -31.2559 89.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1300.6489020863 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= 1.01D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 34 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00136 0.00244 0.00272 0.00340 0.00369 0.00416 0.00429 0.00477 0.00503 0.00565 0.00591 0.00665 0.00686 0.00788 0.00847 0.00931 0.00999 0.01182 0.01245 0.01380 0.01642 0.01698 0.01774 0.02105 0.02174 0.02486 0.02635 0.02728 0.02803 0.02948 0.03086 0.03320 0.03470 0.03593 0.03629 0.03672 0.03814 0.03992 0.04112 0.04141 0.04293 0.04411 0.04508 0.04599 0.04698 0.04720 0.04817 0.04900 0.05001 0.05116 0.05142 0.05360 0.05442 0.05483 0.05578 0.05700 0.05755 0.05811 0.05945 0.05999 0.06025 0.06121 0.06227 0.06342 0.06420 0.06492 0.06648 0.06689 0.06839 0.06973 0.07073 0.07206 0.07346 0.07348 0.07561 0.07663 0.07724 0.07874 0.08184 0.08390 0.08684 0.09052 0.09385 0.09453 0.09657 0.10030 0.10404 0.10900 0.11694 0.12287 0.14345 0.38237 0.41928 0.43331 0.44775 0.45124 0.46477 0.46839 0.47290 0.47436 0.47752 0.48280 0.48884 0.49205 0.49688 0.50033 0.50678 0.51034 0.51257 0.51466 0.51888 0.54576 0.55003 0.55008 0.55028 0.55035 0.55083 0.55340 0.57627 -1.55040872e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 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1.67120 1.86267 1.68945 1.67793 1.82044 1.86172 1.93550 1.70720 2.14423 2.21418 1.54799 1.85941 1.75325 2.12490 1.79993 1.84526 1.88003 1.85244 1.81195 1.83695 1.74085 2.16745 1.40598 1.86350 2.04434 2.17663 1.61670 1.68897 1.79265 2.81433 1.83230 1.78238 1.91504 1.83790 1.73733 1.92230 1.84987 2.44809 1.62551 1.84949 1.97825 1.66392 2.83483 1.85438 1.73528 1.81683 1.51311 1.97197 2.15176 1.87308 2.06529 1.86052 1.99924 1.94812 1.87926 2.12074 1.65239 1.80866 2.98214 2.98909 3.03114 2.93134 2.93236 3.15707 3.19622 2.93765 3.03804 3.13592 3.17386 3.05520 3.10159 3.06354 3.01524 3.00439 2.98819 3.07000 3.21840 3.16106 3.32539 2.97314 3.15066 3.07714 3.19243 2.98036 2.97854 3.27725 3.10753 3.18408 3.16808 3.23030 3.22654 3.42406 3.10762 3.25679 0.23798 2.16487 2.53496 -1.82133 -1.42931 0.49758 -0.00822 1.90616 -1.53978 0.37460 2.50403 -1.86477 -3.03564 0.59897 -1.10400 0.93007 -1.71851 2.86170 -1.04317 2.59143 0.88846 -1.46994 0.46814 0.35888 2.29697 -0.28438 1.76071 -2.31731 1.41045 -2.82764 -0.62248 -1.09620 2.65777 0.89937 -2.77341 0.98055 -0.77784 -0.87278 -2.78165 -3.11325 1.26107 0.83561 -1.07325 3.04605 -1.44694 0.59158 2.38178 -0.94950 0.84069 -1.26804 2.75546 0.13568 2.98357 0.72388 -1.89590 1.40335 -1.14639 -3.09841 -0.83764 2.89580 0.94378 0.96813 3.02233 -0.96770 0.24763 -1.66553 2.16957 0.25641 1.16881 -0.81313 3.09812 1.11618 1.99397 0.19664 0.33301 -1.46432 -2.12224 2.36362 1.07227 -0.63026 -2.31182 -0.45339 -0.68990 1.16852 1.64889 -2.20771 -0.30332 -0.80135 -2.66165 1.31860 1.16846 -0.69184 -2.99478 0.98487 -0.60545 -2.83495 -0.92154 -2.51186 1.54182 1.29114 -3.02376 -0.90815 -2.25155 -0.28327 1.83234 -0.45370 1.51459 -2.65299 -1.98343 1.81415 -0.21302 -0.16444 1.87316 -2.27244 1.76218 -2.48341 -0.34582 -2.62522 -0.58762 1.54997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.001532 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.439418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 10 10 12 12 14 14 14 17 17 17 20 20 21 22 23 23 23 24 26 26 26 29 29 29 30 32 32 35 35 38 38 15 39 40 42 10 38 4 12 5 8 29 7 9 16 31 20 17 11 18 13 25 15 16 27 18 19 33 21 22 38 32 24 25 42 35 27 28 36 30 31 41 35 33 34 36 37 39 41 1.8289 1.8045 0.9647 0.9915 0.9903 1.7138 1.8362 0.982 0.978 0.9766 1.8197 0.9867 0.9648 1.8367 1.8315 1.7805 1.8692 0.9648 1.7785 0.9756 1.797 0.9784 0.9784 1.7399 0.9838 0.9647 1.8064 0.9792 0.9817 1.8511 1.8229 0.9789 0.9839 1.7208 1.8107 0.9891 0.9651 1.735 0.9819 0.9787 1.8167 1.7867 0.98 0.9665 0.9886 0.9649 0.9802 0.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 39 39 40 3 3 5 7 7 7 9 9 16 2 2 11 3 3 13 15 15 16 8 8 8 18 18 19 7 7 21 20 24 24 25 27 27 28 5 5 5 30 30 31 6 22 22 33 24 24 24 30 30 36 2 2 2 21 21 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 21 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 5 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 6 4 1 6 10 20 23 12 14 29 17 26 1 29 1 10 4 4 6 4 1 6 10 20 23 12 14 29 17 26 1 29 2 3 5 7 8 15 16 18 22 24 25 27 30 33 36 39 41 42 2 3 5 7 8 15 16 18 22 24 25 27 30 33 36 39 41 38 12 29 20 17 14 14 17 32 35 23 26 35 32 35 38 38 23 38 12 29 20 17 14 14 17 32 35 23 26 35 32 35 38 38 3 2 2 1 1 5 2 3 2 3 6 3 1 1 1 6 7 2 3 2 2 1 1 5 2 3 2 3 6 3 1 1 1 6 7 -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 -2 170.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2751 173.6576 167.9662 168.0326 180.8975 183.1295 168.3184 174.0702 179.6488 181.8553 175.0454 177.6929 175.544 172.7548 172.1257 171.2286 175.9097 184.4108 181.1429 190.5459 170.3647 180.5224 176.3076 182.9109 170.7692 170.663 187.7872 178.0684 182.4413 181.5106 185.0647 184.8736 196.2002 178.0555 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 39 39 40 40 42 42 15 15 39 39 40 40 15 15 15 40 40 40 42 42 42 5 5 8 8 3 3 3 5 5 5 3 3 3 8 8 8 7 7 9 9 31 31 9 9 16 16 31 31 2 2 2 11 11 11 11 11 11 18 18 18 7 9 16 3 3 13 13 15 15 16 16 8 8 18 18 19 19 7 22 7 7 21 21 20 20 20 25 25 25 42 42 42 27 27 27 28 28 28 5 5 5 31 31 31 41 41 41 5 30 41 5 5 5 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 12 12 12 12 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 12 12 12 12 17 17 17 17 17 17 29 29 29 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 17 17 17 17 17 17 38 38 38 38 38 38 31 31 31 23 23 23 23 26 26 26 26 32 32 32 32 32 32 21 21 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 38 38 38 38 38 38 38 38 16 27 16 27 16 27 24 25 24 25 24 25 2 21 41 2 21 41 2 21 41 13 25 13 25 18 19 33 18 19 33 30 31 41 30 31 41 15 27 15 27 15 27 21 22 21 22 21 22 8 19 33 8 19 33 21 39 41 21 39 41 29 29 29 24 42 24 42 28 36 28 36 22 34 22 34 22 34 38 38 33 34 33 34 2 39 41 30 36 37 30 36 37 24 30 37 24 30 37 24 36 37 24 36 37 24 36 37 6 6 6 2 21 39 2 21 39 2 21 13.6551 124.0675 145.2502 -104.3374 -81.8841 28.5282 -0.5077 109.1788 -88.2624 21.4241 143.4375 -106.8759 -173.9141 34.3069 -63.2486 53.2977 -98.4813 163.9632 -59.76 148.461 50.9055 -84.2328 26.8127 20.5447 131.5902 -16.282 100.8765 -132.7702 80.7923 -162.0491 -35.6959 -62.8212 152.3305 51.564 -158.8857 56.2661 -44.5005 -50.0119 -159.3953 -178.3718 72.2448 47.873 -61.5104 174.5086 -82.9207 33.8943 136.465 -54.3933 48.1774 -72.6669 157.9074 7.737 170.9206 41.4949 -108.6754 80.4425 -65.6584 -177.4837 -47.9702 165.929 54.1036 55.446 173.1552 -55.4621 14.2234 -95.3993 124.3406 14.7179 66.9647 -46.5763 177.5111 63.9702 114.2546 11.2844 19.094 -83.8762 -121.6417 135.3881 61.4357 -36.0973 -132.4196 -25.9414 -39.5021 66.9761 94.4616 -126.5057 -17.4035 -45.9105 -152.4916 75.5336 66.9499 -39.6312 -171.606 56.4137 -34.6907 -162.4324 -52.8133 -143.9177 88.3407 74.0094 -173.2115 -51.9881 -129.0312 -16.2521 104.9713 -26.0167 86.7623 -152.0142 -113.6527 103.9922 -12.1938 -9.4893 107.29 -130.2343 100.9422 -142.2785 -19.8029 -150.4338 -33.6545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0462355674 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1818,1.8969,2.2329;-1.2766,-1.6625,1.6418;-2.7957,-.6146,-.8444;-1.8165,-1.4767,-2.124;-.9867,-.9968,-1.955;2.9955,.2305,-.4353;2.9386,-.5989,.099;-1.6955,-2.3196,-1.6507;3.8028,.1619,-.954;-2.0605,-2.2665,1.6361;-2.1184,-2.6356,2.5229;-3.2663,-.2347,-.074;-3.0576,-.8529,.6411;2.3666,2.497,1.1192;1.5111,2.284,1.5325;2.6126,1.7012,.6114;-1.2672,-3.7195,-.4933;-1.5752,-3.303,.3438;-1.7496,-4.5476,-.5768;2.4825,-1.9833,1.0104;1.666,-1.5624,1.338;2.1577,-2.5558,.2833;-2.1776,2.2337,.5161;-1.6566,2.458,-.2785;-2.5364,1.3384,.3308;1.5685,4.1955,-.7982;1.9047,3.6067,-.0777;1.1641,4.938,-.3387;.353,.0776,-1.2895;.0799,1.0116,-1.4185;1.3232,.0998,-1.1815;1.4145,-3.4245,-1.0966;.4831,-3.5841,-.8455;1.3638,-2.6971,-1.7244;-.449,2.6673,-1.6038;.2943,3.2733,-1.3497;-.7022,2.908,-2.5003;.0368,-.6599,1.3893;-.0191,.215,1.8348;-.4754,2.0895,3.1286;.0366,-.4327,.4346;-.9596,2.0714,1.638; 0.000000 3.770651 0.000000 4.755027 3.096311 0.000000 5.747705 3.808852 1.827401 0.000000 5.153634 3.669351 2.156870 0.973369 0.000000 4.471149 5.113556 5.866827 5.377871 4.435478 0.000000 4.529805 4.612943 5.811453 5.322008 4.448088 0.988260 0.000000 5.928892 3.383395 2.183423 0.974227 1.531212 5.475848 5.243754 0.000000 5.389188 5.988898 6.644967 5.969142 5.028311 0.962037 1.560309 6.072403 0.000000 4.606554 0.989659 3.069602 3.849946 3.957467 6.007436 5.489541 3.307422 6.854546 0.000000 4.937511 1.559463 3.985196 4.798721 4.900795 6.566399 5.966310 4.206783 7.414570 0.962224 0.000000 4.402248 2.990260 0.979481 2.801278 3.052184 6.289450 6.218022 3.049602 7.134726 2.916641 3.718300 0.000000 4.285469 2.197457 1.527102 3.094371 3.323986 6.242718 6.025967 3.042777 7.116078 1.995653 2.757044 0.968008 0.000000 2.845034 5.554014 6.339341 6.618682 5.736025 2.819422 3.309444 6.882695 3.437109 6.523601 6.959097 6.373009 6.393052 0.000000 1.872422 4.832998 5.709659 6.211745 5.400497 3.208229 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0.4006048 0.2691227 0.2237567 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= 488 487 487 488 488 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= 1.11D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 2.14818001e-01 -4.81491368e-02 6.96322979e-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 0.002863657 0.000746796 -0.000483594 0.001891553 0.001609545 0.000263232 0.001034752 -0.001110595 -0.002153668 -0.002505713 0.000859139 -0.001934117 0.003400164 0.002287348 0.000948478 -0.001703965 0.002237865 0.000192721 0.000368218 -0.001073745 0.000507061 0.000521227 -0.003164243 0.001529363 0.002587368 0.000187744 -0.001576453 -0.002912135 0.000323936 -0.001394738 -0.000637981 -0.001253139 0.002433221 -0.002395238 0.002799113 -0.000451365 0.001130136 -0.003074609 0.003241739 0.001898463 0.001533341 0.000965871 -0.003405852 -0.001069986 0.001928915 0.000947350 -0.003043480 -0.001787012 0.001959137 0.001128289 -0.002211133 -0.001218677 0.000559467 0.001545524 -0.001167248 -0.002698650 -0.000444592 0.002461879 -0.000988206 0.001336087 -0.002944906 0.001927236 0.001399536 -0.000318941 -0.001654037 -0.000900765 -0.001757300 0.001502452 0.001210432 0.001896984 0.000565525 -0.002496911 -0.001299099 -0.001594257 -0.000482381 0.001436940 0.000536201 -0.002006889 0.000667165 -0.000745380 0.001105920 -0.000838918 0.003224305 0.000961034 -0.001518738 -0.002966502 -0.000301324 -0.000422561 0.001534459 -0.000299004 0.001802762 0.000424790 0.000507640 0.002574801 -0.001627643 0.001033424 -0.003536565 -0.000874647 0.000767339 0.000430322 0.002840639 -0.003040789 -0.001496084 -0.001096456 0.001238249 0.000089862 0.000276888 -0.000384884 -0.000993887 0.000737684 -0.002647896 0.001301009 -0.001706729 0.000528089 0.000074423 0.000245267 0.000296142 -0.000506642 0.000980173 0.002603069 0.000594690 0.000622449 -0.001797055 -0.000352412 0.000051649 0.000251483 0.003536565 0.001676552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74416027033 -1070.74416249048 -0.000002220153 -1070.74416249453 -0.000000004045 -1070.74416251425 -0.000000019719 -1070.74416251489 -0.000000000643 -1070.74416251493 -0.000000000043 -1070.74416251 6 1.067092138830e+03 -5.131686024610e+03 1.693263546673e+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) PT39491.500S Tue Nov 5 03:14:40 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 -0.806632 0.433713 0.377598 -0.722656 0.352086 -0.785714 0.418565 0.369343 0.348823 -0.786603 0.346699 -0.731885 0.341519 -0.746944 0.383171 0.387644 -0.771164 0.421175 0.346537 -0.776257 0.361773 0.397176 -0.753797 0.376226 0.395005 -0.755221 0.425280 0.315215 -0.820339 0.444069 0.391775 -0.674296 0.397798 0.296920 -0.807125 0.461554 0.341407 -0.831173 0.474951 0.346907 0.393807 0.423067 -0.00000 -19.13034 -19.12933 -19.12908 -19.12780 -19.12709 -19.12299 -19.12262 -19.12021 -19.11917 -19.11405 -19.11297 -19.11279 -19.11277 -19.11116 -1.03033 -1.02501 -1.02091 -1.01998 -1.01498 -1.01277 -1.01079 -1.00712 -1.00632 -1.00001 -0.99460 -0.99397 -0.99113 -0.98846 -0.54942 -0.54734 -0.54163 -0.53978 -0.53513 -0.53186 -0.53125 -0.52945 -0.52823 -0.52744 -0.52351 -0.51787 -0.51670 -0.51421 -0.44363 -0.43904 -0.43599 -0.42708 -0.41623 -0.41029 -0.39910 -0.39650 -0.39115 -0.38936 -0.38218 -0.38159 -0.37483 -0.36356 -0.33210 -0.33021 -0.32965 -0.32856 -0.32705 -0.32367 -0.32280 -0.32141 -0.32060 -0.31687 -0.31540 -0.31423 -0.31293 -0.31110 -0.00089 0.02544 0.03656 0.04284 0.05786 0.06419 0.07144 0.08179 0.08625 0.08728 0.10897 0.11177 0.11347 0.11677 0.11886 0.12855 0.13286 0.13548 0.14144 0.14541 0.14745 0.15640 0.16194 0.16359 0.16581 0.17448 0.17768 0.18065 0.18147 0.18712 0.18968 0.19487 0.20145 0.20786 0.21256 0.21477 0.21851 0.22013 0.22906 0.23117 0.23403 0.23886 0.24284 0.24428 0.25072 0.25804 0.26175 0.26395 0.26784 0.27118 0.27206 0.27367 0.27552 0.27883 0.28189 0.28478 0.28858 0.28926 0.29411 0.29655 0.30063 0.30145 0.30478 0.30954 0.31490 0.32243 0.33233 0.34275 0.35215 0.36980 0.38257 0.40026 0.41209 0.43416 0.43945 0.45108 0.45625 0.47064 0.47851 0.48389 0.50034 0.50787 0.51784 0.52833 0.53048 0.53435 0.54286 0.54619 0.55457 0.56441 0.56748 0.56998 0.57643 0.58395 0.59754 0.60002 0.60981 0.61128 0.62074 0.62459 0.63553 0.64189 0.64700 0.65144 0.65820 0.66885 0.67741 0.68827 0.69551 0.71419 0.73148 0.75117 0.92885 0.94251 0.94803 0.96206 0.96647 0.97091 0.98187 0.99593 1.00109 1.00513 1.00806 1.01935 1.03350 1.03593 1.03900 1.04474 1.04815 1.04974 1.05531 1.05679 1.06503 1.07251 1.07967 1.08225 1.09329 1.09509 1.10005 1.10144 1.10845 1.11078 1.11453 1.11827 1.12788 1.13233 1.13499 1.14447 1.15085 1.16531 1.17882 1.19753 1.20444 1.21968 1.23897 1.25722 1.25972 1.26700 1.27338 1.28947 1.29527 1.30431 1.30569 1.31758 1.32198 1.33059 1.34093 1.34568 1.35388 1.36466 1.36991 1.37362 1.38736 1.39559 1.40472 1.40891 1.41436 1.41764 1.42665 1.43794 1.44650 1.45540 1.46112 1.46863 1.47707 1.48536 1.49293 1.50285 1.50859 1.51477 1.55203 1.55224 1.56405 1.56863 1.57537 1.59041 1.59839 1.60957 1.62234 1.62751 1.63995 1.64554 1.65780 1.66504 1.67427 1.68755 1.68937 1.70187 1.71272 1.73545 1.74298 1.74825 1.75823 1.76128 1.76865 1.78440 1.79184 1.79990 1.81263 1.84446 1.84779 1.85969 1.87216 1.89042 2.02367 2.04662 2.04917 2.05153 2.06113 2.06708 2.08627 2.18282 2.19478 2.21059 2.23971 2.26298 2.28771 2.30475 2.31742 2.32751 2.33798 2.34551 2.35568 2.36641 2.38375 2.38910 2.40700 2.43336 2.44097 2.45672 2.46840 2.49774 2.53798 2.54610 2.55266 2.55618 2.58658 2.61126 2.64539 2.66413 2.68060 2.70167 2.70290 2.71498 2.72177 2.73706 2.74471 2.74645 2.76288 2.77564 2.77872 2.79213 2.80074 2.81444 2.83424 2.83689 2.86067 2.87919 2.89852 2.95754 3.07193 3.07477 3.07892 3.08383 3.09337 3.09505 3.10156 3.10862 3.11294 3.12012 3.12340 3.12575 3.13069 3.13504 3.13718 3.14463 3.14848 3.15165 3.15946 3.16378 3.16508 3.17431 3.17542 3.18141 3.18930 3.20103 3.20824 3.22491 3.30307 3.30632 3.30972 3.31529 3.31753 3.32620 3.33456 3.34107 3.34705 3.35292 3.36029 3.37255 3.39501 3.40203 3.69125 3.69351 3.70607 3.71416 3.71560 3.72599 3.72910 3.73584 3.74782 3.75498 3.75902 3.77739 3.77892 3.79002 3.90998 3.91251 3.91391 3.92799 3.93297 3.93665 3.94229 3.94680 3.95131 3.95781 3.96137 3.96711 3.99997 4.01672 5.00539 5.01029 5.01500 5.02400 5.02752 5.03252 5.03633 5.04413 5.05447 5.05919 5.06144 5.06599 5.14312 5.17498 5.37844 5.38161 5.39575 5.41673 5.42354 5.43449 5.44864 5.45986 5.47115 5.47648 5.50103 5.52819 5.53326 5.56791 5.65527 5.66329 5.66804 5.67302 5.68158 5.68269 5.68670 5.70194 5.70977 5.73022 5.73964 5.76221 5.77425 5.81583 49.87980 49.88814 49.89314 49.91048 49.91650 49.92338 49.92942 49.93510 49.94154 49.95029 49.95383 49.96498 49.97435 49.99491 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 -0.790157 0.412694 0.370391 -0.725969 0.359270 -0.773655 0.394758 0.361287 0.355503 -0.764336 0.353742 -0.750528 0.359723 -0.768313 0.396631 0.396488 -0.765494 0.403893 0.358705 -0.742831 0.353311 0.376331 -0.761772 0.383638 0.393058 -0.749377 0.415339 0.318581 -0.824536 0.442695 0.396958 -0.673482 0.392252 0.300343 -0.786180 0.439601 0.344450 -0.808336 0.440023 0.352809 0.403947 0.408546 -0.00000 -7.21211447e-04 -1.71111413e-01 8.68660830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 -0.4349 2.2079 2.2503 -79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063 17.8679 -29.0026 11.1347 1.8192 15.0183 -15.0063 104.3633 71.2445 55.4736 -61.3849 -82.0067 33.8018 -23.1212 -44.7616 -30.2232 -12.6851 -2520.3332 -2348.8258 -903.1691 163.2296 61.4974 -158.9489 -135.7308 131.1370 -97.4739 -1031.9614 -706.7477 -507.7472 -29.7780 91.4439 47.1329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7441625 5.821E-9 1.658E-5 -18.7431339,10.617472,8.1256618,10.4953499,-13.6029507,-6.7625026 C01 [X(H28O14)] -0.1505186 0.0277608 0.8720234 0.000007820 -0.000003214 0.000008288 -0.000008806 -0.000013149 0.000002632 -0.000021868 -0.000001884 -0.000000972 0.000036592 0.000017083 0.000021798 -0.000027982 -0.000023664 -0.000014753 0.000000836 -0.000031200 0.000011561 0.000017445 0.000018610 0.000005855 0.000009557 0.000000087 -0.000009428 -0.000010363 0.000016253 0.000001077 -0.000008367 -0.000005016 -0.000033482 0.000005753 0.000005242 0.000007669 0.000039959 -0.000035791 0.000009880 -0.000019285 0.000030270 -0.000037895 -0.000017713 0.000005880 0.000006278 -0.000006204 -0.000003931 0.000011430 0.000001948 0.000008605 0.000003832 0.000015424 0.000019357 -0.000016366 -0.000007902 -0.000007538 -0.000006860 0.000012788 -0.000008361 0.000005271 0.000006000 0.000006196 0.000028058 -0.000038974 -0.000003124 0.000014541 -0.000001760 0.000001747 -0.000013255 -0.000003375 0.000005510 -0.000013647 0.000001702 0.000006431 -0.000000325 -0.000003830 -0.000012247 0.000002435 -0.000010306 0.000008066 -0.000017530 0.000002053 -0.000010553 0.000012413 0.000005790 0.000003131 0.000017013 0.000072735 0.000025091 -0.000030834 -0.000010758 0.000003343 0.000013494 -0.000020242 -0.000010763 0.000011105 0.000025403 0.000014317 0.000002008 -0.000028198 -0.000013476 0.000013042 0.000008501 -0.000002630 0.000003970 0.000010182 -0.000022647 -0.000003230 -0.000001043 -0.000004843 0.000002338 0.000005683 0.000004746 -0.000001634 0.000022673 0.000034686 0.000015842 -0.000002329 -0.000016500 -0.000010485 -0.000019989 0.000002342 -0.000005550 -0.000022894 -0.000007710 -0.000005286 -0.000016654 0.000001251 -0.000010296 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:-.2,1.9194,2.3021;-1.2642,-1.6725,1.6968;-2.7726,-.6927,-.8549;-1.6925,-1.4832,-2.1119;-.8723,-1.0057,-1.8758;3.0789,.2027,-.4248;3.0381,-.641,.0852;-1.6118,-2.3422,-1.6545;3.911,.191,-.913;-2.0805,-2.2324,1.6682;-2.2356,-2.5383,2.57;-3.2691,-.3466,-.0815;-3.0184,-.9595,.635;2.2917,2.4225,1.1141;1.4367,2.2098,1.5394;2.5537,1.6227,.6152;-1.3387,-3.7686,-.4778;-1.6543,-3.3575,.3584;-1.7798,-4.6234,-.5514;2.4974,-2.0694,1.0002;1.7162,-1.6001,1.3584;2.1231,-2.5606,.2371;-2.1736,2.1497,.4644;-1.6458,2.3677,-.3306;-2.5406,1.254,.2882;1.5915,4.199,-.8314;1.8727,3.6,-.0962;1.2825,5.0048,-.3994;.4162,.0979,-1.2177;.1135,1.0121,-1.4093;1.3896,.1494,-1.1304;1.2656,-3.1699,-1.2516;.3728,-3.4485,-.9589;1.1137,-2.3283,-1.7021;-.4857,2.6722,-1.6872;.2427,3.2933,-1.4403;-.765,2.9151,-2.5783;.1115,-.6815,1.4469;.0345,.1701,1.9259;-.4756,2.2576,3.1626;.1195,-.4147,.4998;-.9647,2.0522,1.6852; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF226 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:-.2,1.9194,2.3021;-1.2642,-1.6725,1.6968;-2.7726,-.6927,-.8549;-1.6925,-1.4832,-2.1119;-.8723,-1.0057,-1.8758;3.0789,.2027,-.4248;3.0381,-.641,.0852;-1.6118,-2.3422,-1.6545;3.911,.191,-.913;-2.0805,-2.2324,1.6682;-2.2356,-2.5383,2.57;-3.2691,-.3466,-.0815;-3.0184,-.9595,.635;2.2917,2.4225,1.1141;1.4367,2.2098,1.5394;2.5537,1.6227,.6152;-1.3387,-3.7686,-.4778;-1.6543,-3.3575,.3584;-1.7798,-4.6234,-.5514;2.4974,-2.0694,1.0002;1.7162,-1.6001,1.3584;2.1231,-2.5606,.2371;-2.1736,2.1497,.4644;-1.6458,2.3677,-.3306;-2.5406,1.254,.2883;1.5915,4.199,-.8314;1.8727,3.6,-.0962;1.2825,5.0048,-.3994;.4162,.0979,-1.2177;.1135,1.0121,-1.4093;1.3896,.1494,-1.1304;1.2656,-3.1699,-1.2516;.3728,-3.4485,-.9589;1.1137,-2.3283,-1.7021;-.4857,2.6722,-1.6872;.2427,3.2933,-1.4403;-.765,2.9151,-2.5783;.1115,-.6815,1.4469;.0345,.1701,1.9259;-.4756,2.2576,3.1626;.1195,-.4147,.4998;-.9647,2.0522,1.6852; Optimization 14H2O CONF226 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/CONF226/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 10 10 12 12 14 14 14 17 17 17 20 20 21 22 23 23 23 24 26 26 26 29 29 29 30 32 32 35 35 38 38 15 39 40 42 10 38 4 12 5 8 29 7 9 16 31 20 17 11 18 13 25 15 16 27 18 19 33 21 22 38 32 24 25 42 35 27 28 36 30 31 41 35 33 34 36 37 39 41 1.8289 1.8045 0.9647 0.9915 0.9903 1.7138 1.8362 0.982 0.978 0.9766 1.8197 0.9867 0.9648 1.8367 1.8315 1.7805 1.8692 0.9648 1.7785 0.9756 1.797 0.9784 0.9784 1.7399 0.9838 0.9647 1.8064 0.9792 0.9817 1.8511 1.8229 0.9789 0.9839 1.7208 1.8107 0.9891 0.9651 1.735 0.9819 0.9787 1.8167 1.7867 0.98 0.9665 0.9886 0.9649 0.9802 0.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 39 39 40 3 3 5 7 7 7 9 9 16 2 2 11 3 3 13 15 15 16 8 8 8 18 18 19 7 7 21 20 24 24 25 27 27 28 5 5 5 30 30 31 6 22 22 33 24 24 24 30 30 36 2 2 2 21 21 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 21 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 5 8 8 9 16 31 16 31 31 11 18 18 13 25 25 16 27 27 18 19 33 19 33 33 21 22 22 38 25 42 42 28 36 36 30 31 41 31 41 41 29 33 34 34 30 36 37 36 37 37 21 39 41 39 41 41 87.1746 124.8817 114.169 124.2581 95.7623 106.7209 96.7678 96.1196 104.302 106.667 110.8912 97.8219 122.8546 126.8792 88.6781 106.5413 100.4508 121.7593 103.127 105.726 107.7151 106.1387 103.8284 105.2507 99.7471 124.147 80.533 106.7695 117.1437 124.7429 92.6202 96.7588 102.7113 161.2484 104.9802 102.1266 109.7261 105.3054 99.5435 110.1241 106.0114 140.2139 93.1613 105.9628 113.3827 95.3338 162.4161 106.2405 99.4119 104.0992 86.6813 112.9945 123.2837 107.3217 118.3308 106.6047 114.5764 111.5963 107.6787 121.5092 94.6726 103.6211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 4 6 4 1 6 10 20 23 12 14 29 17 26 1 29 1 10 4 4 6 4 1 6 10 20 23 12 14 29 17 26 1 29 1 2 3 5 7 8 15 16 18 22 24 25 27 30 33 36 39 41 42 2 3 5 7 8 15 16 18 22 24 25 27 30 33 36 39 41 42 38 12 29 20 17 14 14 17 32 35 23 26 35 32 35 38 38 23 38 12 29 20 17 14 14 17 32 35 23 26 35 32 35 38 38 23 3 2 2 1 1 5 2 3 2 3 6 3 1 1 1 6 7 2 3 2 2 1 1 5 2 3 2 3 6 3 1 1 1 6 7 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 -2 170.851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2751 173.6576 167.9662 168.0326 180.8975 183.1295 168.3184 174.0702 179.6488 181.8553 175.0454 177.6929 175.544 172.7548 172.1257 171.2286 175.9097 184.4108 181.1429 190.5459 170.3647 180.5224 176.3076 182.9109 170.7692 170.663 187.7872 178.0684 182.4413 181.5106 185.0647 184.8736 196.2002 178.0555 186.6014 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 39 39 40 40 42 42 15 15 39 39 40 40 15 15 15 40 40 40 42 42 42 5 5 8 8 3 3 3 5 5 5 3 3 3 8 8 8 7 7 9 9 31 31 9 9 16 16 31 31 2 2 2 11 11 11 11 11 11 18 18 18 7 9 16 3 3 13 13 15 15 16 16 8 8 18 18 19 19 7 22 7 7 21 21 20 20 20 25 25 25 42 42 42 27 27 27 28 28 28 5 5 5 31 31 31 41 41 41 5 30 41 5 5 5 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 12 12 12 12 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 12 12 12 12 17 17 17 17 17 17 29 29 29 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 17 17 17 17 17 17 38 38 38 38 38 38 31 31 31 23 23 23 23 26 26 26 26 32 32 32 32 32 32 21 21 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 38 38 38 38 38 38 38 38 38 16 27 16 27 16 27 24 25 24 25 24 25 2 21 41 2 21 41 2 21 41 13 25 13 25 18 19 33 18 19 33 30 31 41 30 31 41 15 27 15 27 15 27 21 22 21 22 21 22 8 19 33 8 19 33 21 39 41 21 39 41 29 29 29 24 42 24 42 28 36 28 36 22 34 22 34 22 34 38 38 33 34 33 34 2 39 41 30 36 37 30 36 37 24 30 37 24 30 37 24 36 37 24 36 37 24 36 37 6 6 6 2 21 39 2 21 39 2 21 39 13.6551 124.0675 145.2502 -104.3374 -81.8841 28.5282 -0.5077 109.1788 -88.2624 21.4241 143.4375 -106.8759 -173.9141 34.3069 -63.2486 53.2977 -98.4813 163.9632 -59.76 148.461 50.9055 -84.2328 26.8127 20.5447 131.5902 -16.282 100.8765 -132.7702 80.7923 -162.0491 -35.6959 -62.8212 152.3305 51.564 -158.8857 56.2661 -44.5005 -50.0119 -159.3953 -178.3718 72.2448 47.873 -61.5104 174.5086 -82.9207 33.8943 136.465 -54.3933 48.1774 -72.6669 157.9074 7.737 170.9206 41.4949 -108.6754 80.4425 -65.6584 -177.4837 -47.9702 165.929 54.1036 55.446 173.1552 -55.4621 14.2234 -95.3993 124.3406 14.7179 66.9647 -46.5763 177.5111 63.9702 114.2546 11.2844 19.094 -83.8762 -121.6417 135.3881 61.4357 -36.0973 -132.4196 -25.9414 -39.5021 66.9761 94.4616 -126.5057 -17.4035 -45.9105 -152.4916 75.5336 66.9499 -39.6312 -171.606 56.4137 -34.6907 -162.4324 -52.8133 -143.9177 88.3407 74.0094 -173.2115 -51.9881 -129.0312 -16.2521 104.9713 -26.0167 86.7623 -152.0142 -113.6527 103.9922 -12.1938 -9.4893 107.29 -130.2343 100.9422 -142.2785 -19.8029 -150.4338 -33.6545 88.8212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00028 0.00039 0.00047 0.00066 0.00074 0.00082 0.00107 0.00126 0.00127 0.00136 0.00163 0.00205 0.00208 0.00239 0.00295 0.00307 0.00343 0.00352 0.00376 0.00385 0.00418 0.00445 0.00486 0.00512 0.00529 0.00551 0.00574 0.00590 0.00644 0.00662 0.00664 0.00707 0.00736 0.00767 0.00779 0.00829 0.00869 0.00875 0.00904 0.00909 0.00944 0.00968 0.00979 0.01030 0.01055 0.01069 0.01136 0.01139 0.01146 0.01202 0.01250 0.01259 0.01275 0.01298 0.01322 0.01383 0.01390 0.01417 0.01463 0.01482 0.01501 0.01549 0.01605 0.01632 0.01669 0.01699 0.01781 0.01793 0.01804 0.01876 0.01913 0.01995 0.02073 0.02244 0.02370 0.02933 0.03346 0.03910 0.04141 0.04379 0.04536 0.04555 0.04672 0.05107 0.05255 0.05321 0.05463 0.05746 0.06667 0.07455 0.08821 0.32208 0.35685 0.37479 0.39229 0.40690 0.41302 0.41684 0.42225 0.42558 0.42844 0.43685 0.43946 0.44507 0.45078 0.45714 0.46313 0.46431 0.46781 0.46844 0.46991 0.47461 0.52218 0.52671 0.52739 0.52769 0.52772 0.52795 0.52908 Angle between quadratic step and forces= 79.62 degrees. 1 2 3 0.00838734 0.00011648 0.00000003 0.00009552 0.00005134 0.00005134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 3.45614 3.41003 1.82306 1.87360 1.87132 3.23867 3.46990 1.85576 1.84821 1.84545 3.43870 1.86451 1.82328 3.47093 3.46101 3.36462 3.53219 1.82319 3.36089 1.84367 3.39587 1.84886 1.84892 3.28785 1.85904 1.82294 3.41361 1.85037 1.85514 3.49811 3.44475 1.84979 1.85931 3.25183 3.42171 1.86910 1.82374 3.27861 1.85557 1.84950 3.43308 3.37633 1.85193 1.82643 1.86819 1.82349 1.85226 1.85949 1.52148 2.17960 1.99262 2.16871 1.67137 1.86263 1.68892 1.67760 1.82041 1.86169 1.93542 1.70731 2.14422 2.21446 1.54772 1.85950 1.75320 2.12510 1.79991 1.84527 1.87998 1.85247 1.81215 1.83697 1.74092 2.16677 1.40557 1.86348 2.04454 2.17717 1.61653 1.68876 1.79265 2.81432 1.83225 1.78244 1.91508 1.83793 1.73736 1.92203 1.85025 2.44719 1.62597 1.84940 1.97890 1.66389 2.83470 1.85425 1.73507 1.81687 1.51287 1.97213 2.15171 1.87312 2.06526 1.86060 1.99973 1.94772 1.87935 2.12074 1.65235 1.80853 2.98191 2.98931 3.03090 2.93156 2.93272 3.15726 3.19621 2.93771 3.03810 3.13546 3.17397 3.05512 3.10133 3.06382 3.01514 3.00416 2.98850 3.07020 3.21858 3.16154 3.32565 2.97342 3.15071 3.07715 3.19240 2.98048 2.97863 3.27751 3.10788 3.18420 3.16796 3.22999 3.22665 3.42434 3.10765 3.25681 0.23833 2.16539 2.53509 -1.82103 -1.42915 0.49791 -0.00886 1.90553 -1.54047 0.37392 2.50346 -1.86534 -3.03537 0.59877 -1.10390 0.93022 -1.71882 2.86170 -1.04301 2.59113 0.88847 -1.47014 0.46797 0.35857 2.29668 -0.28418 1.76063 -2.31728 1.41009 -2.82829 -0.62301 -1.09644 2.65867 0.89996 -2.77308 0.98203 -0.77668 -0.87287 -2.78197 -3.11317 1.26091 0.83554 -1.07356 3.04575 -1.44724 0.59157 2.38176 -0.94934 0.84085 -1.26828 2.75600 0.13504 2.98313 0.72422 -1.89674 1.40399 -1.14595 -3.09768 -0.83724 2.89601 0.94429 0.96772 3.02213 -0.96800 0.24825 -1.66503 2.17015 0.25688 1.16875 -0.81291 3.09815 1.11649 1.99412 0.19695 0.33325 -1.46392 -2.12305 2.36297 1.07225 -0.63002 -2.31116 -0.45276 -0.68944 1.16895 1.64867 -2.20794 -0.30375 -0.80129 -2.66148 1.31831 1.16850 -0.69169 -2.99509 0.98460 -0.60547 -2.83498 -0.92177 -2.51184 1.54184 1.29171 -3.02311 -0.90736 -2.25202 -0.28365 1.83210 -0.45408 1.51429 -2.65315 -1.98361 1.81501 -0.21282 -0.16562 1.87256 -2.27302 1.76177 -2.48323 -0.34563 -2.62556 -0.58738 1.55022 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00427 0.00001 0.00017 0.00002 -0.00044 -0.00579 0.00025 -0.00067 0.00006 0.00707 -0.00019 -0.00000 0.00029 -0.00270 0.00269 -0.00146 0.00005 -0.00030 -0.00036 -0.00102 -0.00011 -0.00001 -0.00005 0.00005 0.00000 -0.00035 0.00013 -0.00015 -0.00186 0.00416 0.00012 0.00003 -0.00157 0.00020 0.00002 0.00002 -0.00014 0.00010 0.00015 0.00648 -0.00194 0.00011 0.00015 0.00004 0.00003 0.00023 -0.00030 -0.00265 0.00692 0.00147 -0.00807 -0.00075 0.00016 0.00845 0.00409 -0.00043 0.00019 0.00120 0.00040 -0.00060 -0.00479 0.00414 -0.00063 -0.00101 -0.00204 -0.00029 -0.00407 0.00352 0.00004 -0.00116 0.00010 -0.00242 0.00641 0.00249 0.00012 -0.00396 -0.00139 -0.00167 -0.00054 -0.00108 -0.00221 0.00044 0.00130 -0.00408 -0.00025 0.00107 0.00048 -0.00857 0.02369 -0.01098 0.00018 -0.00902 -0.00457 0.00420 0.00177 -0.00637 -0.00061 0.01012 -0.00659 -0.00323 0.00085 0.00081 -0.00027 -0.00535 0.00036 0.00390 0.00011 0.00194 0.00140 0.00266 0.00179 0.00358 -0.00161 -0.00187 -0.00222 0.00031 -0.00171 -0.00535 0.00326 -0.00140 0.00094 -0.00235 -0.00326 0.00051 0.00636 -0.00334 -0.00181 -0.00168 -0.00066 -0.00429 -0.00195 0.00181 -0.00227 0.00025 -0.00130 -0.00335 -0.00138 -0.00048 -0.00062 0.00136 0.00257 0.00001 -0.00720 0.00072 0.00066 -0.00700 -0.00818 -0.01567 -0.01685 -0.00501 -0.00619 0.01007 0.00957 0.01370 0.01321 0.02374 0.02325 -0.00937 0.00640 -0.00142 -0.01084 0.00492 -0.00290 -0.00798 0.00778 -0.00003 0.00126 0.00432 0.00217 0.00523 0.00034 0.00195 0.00393 0.00951 0.01111 0.01310 0.00353 -0.02623 -0.00966 -0.00430 -0.03406 -0.01750 0.00268 0.00387 0.00161 0.00281 0.00484 0.00604 0.00033 -0.00093 -0.00119 -0.00245 -0.00524 -0.00650 0.00285 -0.00327 0.00434 0.00607 -0.00005 0.00756 -0.01453 -0.00712 -0.01126 -0.01130 -0.00389 -0.00802 -0.00536 -0.00736 -0.00716 -0.00647 -0.00600 -0.00744 -0.00697 -0.00295 -0.00379 -0.00314 -0.00399 0.00588 0.01332 0.00731 0.01475 0.01496 0.02240 0.00345 0.00448 -0.01138 -0.01442 -0.01350 -0.01654 0.00541 -0.00160 0.00144 0.00132 -0.00383 0.01015 -0.00196 -0.00711 0.00687 0.00633 -0.00383 -0.00554 0.00595 -0.00420 -0.00592 -0.01491 -0.01893 -0.01735 0.01482 0.01081 0.01239 0.00557 0.00156 0.00314 0.02658 0.00010 0.01136 0.01903 0.01415 0.01453 0.00192 -0.00295 -0.00257 -0.00221 -0.00709 -0.00671 -0.00010 -0.00426 0.00001 0.00016 0.00004 -0.00042 -0.00580 0.00024 -0.00068 0.00008 0.00708 -0.00015 -0.00000 0.00028 -0.00267 0.00273 -0.00143 0.00005 -0.00028 -0.00036 -0.00107 -0.00010 -0.00003 -0.00009 0.00007 0.00000 -0.00035 0.00014 -0.00017 -0.00186 0.00415 0.00008 -0.00002 -0.00158 0.00017 -0.00001 0.00002 -0.00016 0.00017 0.00016 0.00640 -0.00186 0.00012 0.00015 0.00003 0.00003 0.00025 -0.00037 -0.00265 0.00690 0.00144 -0.00806 -0.00075 0.00013 0.00845 0.00404 -0.00050 0.00022 0.00115 0.00034 -0.00060 -0.00481 0.00423 -0.00064 -0.00102 -0.00202 -0.00029 -0.00410 0.00352 0.00005 -0.00114 0.00006 -0.00239 0.00639 0.00247 0.00011 -0.00396 -0.00141 -0.00164 -0.00057 -0.00110 -0.00220 0.00041 0.00128 -0.00406 -0.00025 0.00103 0.00050 -0.00877 0.02357 -0.01093 0.00004 -0.00911 -0.00440 0.00402 0.00176 -0.00637 -0.00061 0.01016 -0.00663 -0.00328 0.00089 0.00081 -0.00031 -0.00531 0.00034 0.00386 0.00008 0.00192 0.00143 0.00263 0.00170 0.00359 -0.00162 -0.00186 -0.00221 0.00031 -0.00170 -0.00540 0.00324 -0.00140 0.00092 -0.00235 -0.00325 0.00054 0.00633 -0.00337 -0.00182 -0.00166 -0.00061 -0.00434 -0.00197 0.00191 -0.00229 0.00023 -0.00135 -0.00338 -0.00139 -0.00056 -0.00059 0.00135 0.00259 -0.00002 -0.00721 0.00080 0.00069 -0.00698 -0.00819 -0.01567 -0.01687 -0.00500 -0.00620 0.01009 0.00956 0.01373 0.01320 0.02376 0.02323 -0.00932 0.00640 -0.00140 -0.01083 0.00490 -0.00291 -0.00796 0.00776 -0.00004 0.00128 0.00432 0.00216 0.00520 0.00030 0.00194 0.00390 0.00945 0.01109 0.01306 0.00350 -0.02647 -0.00962 -0.00430 -0.03427 -0.01741 0.00268 0.00386 0.00164 0.00282 0.00481 0.00599 0.00034 -0.00094 -0.00117 -0.00244 -0.00529 -0.00656 0.00284 -0.00329 0.00433 0.00607 -0.00006 0.00756 -0.01450 -0.00713 -0.01129 -0.01129 -0.00392 -0.00808 -0.00534 -0.00736 -0.00709 -0.00646 -0.00597 -0.00745 -0.00696 -0.00296 -0.00381 -0.00315 -0.00400 0.00590 0.01334 0.00731 0.01475 0.01495 0.02239 0.00343 0.00447 -0.01138 -0.01443 -0.01346 -0.01651 0.00538 -0.00161 0.00145 0.00129 -0.00385 0.01012 -0.00199 -0.00713 0.00684 0.00635 -0.00385 -0.00556 0.00598 -0.00422 -0.00593 -0.01474 -0.01874 -0.01718 0.01466 0.01066 0.01221 0.00555 0.00154 0.00310 0.02683 0.00006 0.01137 0.01904 0.01417 0.01451 0.00194 -0.00293 -0.00258 -0.00220 -0.00707 -0.00673 3.45605 3.40578 1.82307 1.87376 1.87137 3.23824 3.46410 1.85600 1.84753 1.84553 3.44578 1.86437 1.82328 3.47121 3.45834 3.36735 3.53076 1.82323 3.36061 1.84331 3.39480 1.84876 1.84889 3.28777 1.85911 1.82295 3.41327 1.85050 1.85497 3.49625 3.44889 1.84987 1.85928 3.25025 3.42187 1.86909 1.82376 3.27846 1.85574 1.84965 3.43949 3.37447 1.85205 1.82657 1.86822 1.82352 1.85252 1.85911 1.51884 2.18650 1.99406 2.16066 1.67061 1.86276 1.69736 1.68164 1.81991 1.86191 1.93656 1.70765 2.14362 2.20965 1.55195 1.85886 1.75218 2.12308 1.79962 1.84116 1.88351 1.85252 1.81101 1.83703 1.73852 2.17317 1.40804 1.86359 2.04058 2.17576 1.61489 1.68819 1.79155 2.81211 1.83266 1.78373 1.91102 1.83768 1.73839 1.92253 1.84148 2.47076 1.61504 1.84944 1.96979 1.65949 2.83872 1.85601 1.72870 1.81626 1.52304 1.96550 2.14843 1.87400 2.06607 1.86029 1.99443 1.94806 1.88321 2.12081 1.65427 1.80996 2.98454 2.99101 3.03449 2.92994 2.93086 3.15504 3.19652 2.93601 3.03270 3.13870 3.17258 3.05604 3.09897 3.06057 3.01568 3.01049 2.98513 3.06839 3.21692 3.16093 3.32131 2.97145 3.15262 3.07486 3.19263 2.97913 2.97526 3.27612 3.10732 3.18361 3.16931 3.23258 3.22663 3.41713 3.10845 3.25750 0.23134 2.15720 2.51942 -1.83791 -1.43415 0.49171 0.00123 1.91509 -1.52674 0.38712 2.52721 -1.84211 -3.04469 0.60517 -1.10530 0.91940 -1.71392 2.85879 -1.05097 2.59890 0.88843 -1.46886 0.47229 0.36073 2.30188 -0.28388 1.76257 -2.31338 1.41954 -2.81720 -0.60995 -1.09294 2.63220 0.89035 -2.77738 0.94776 -0.79409 -0.87020 -2.77812 -3.11154 1.26373 0.84035 -1.06757 3.04609 -1.44818 0.59040 2.37933 -0.95463 0.83430 -1.26543 2.75271 0.13937 2.98920 0.72416 -1.88918 1.38948 -1.15309 -3.10896 -0.84853 2.89208 0.93621 0.96238 3.01477 -0.97509 0.24178 -1.67100 2.16270 0.24991 1.16580 -0.81672 3.09500 1.11249 2.00002 0.21029 0.34056 -1.44917 -2.10810 2.38536 1.07568 -0.62554 -2.32254 -0.46720 -0.70290 1.15244 1.65404 -2.20955 -0.30230 -0.80000 -2.66533 1.32843 1.16651 -0.69882 -2.98825 0.99096 -0.60931 -2.84054 -0.91578 -2.51605 1.53590 1.27697 -3.04185 -0.92455 -2.23736 -0.27300 1.84431 -0.44853 1.51583 -2.65005 -1.95679 1.81507 -0.20146 -0.14658 1.88674 -2.25851 1.76372 -2.48615 -0.34821 -2.62776 -0.59445 1.54350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.039719 0.008421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113622e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1300.6189871723 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) -0.0464387826 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.794810 0.000000 4.838160 3.121902 0.000000 5.769668 3.837420 1.836192 0.000000 5.144246 3.655383 2.179772 0.978028 0.000000 4.597192 5.184619 5.935206 5.334355 4.379236 0.000000 4.685682 4.708660 5.886468 5.283514 4.389725 0.986658 0.000000 5.984058 3.435166 2.169703 0.976571 1.543412 5.476458 5.248080 0.000000 5.497718 6.088246 6.742005 5.969911 5.023836 0.964837 1.565397 6.121138 0.000000 4.601670 0.990260 3.035700 3.873127 3.940107 6.076982 5.589166 3.357342 6.959422 0.000000 4.907713 1.566986 3.927344 4.829937 4.896142 6.687674 6.130710 4.274741 7.573658 0.964788 0.000000 4.498360 2.989941 0.982024 2.810681 3.065680 6.380904 6.316212 3.033665 7.247994 2.833778 3.591903 0.000000 4.360088 2.170943 1.533428 3.094841 3.303373 6.296910 6.089762 3.021964 7.192827 1.888766 2.617139 0.975628 0.000000 2.805952 5.454676 6.263291 6.444860 5.541058 2.813397 3.316705 6.753163 3.422113 6.410273 6.872052 6.326109 6.313872 0.000000 1.828913 4.732036 5.645810 6.063213 5.228251 3.253191 3.578578 6.341536 4.026435 5.667499 6.090299 5.595215 5.541679 0.978372 0.000000 3.242967 5.157980 5.990959 5.925726 4.985078 1.836737 2.374776 6.182498 2.495462 6.119345 6.638653 6.186106 6.141375 0.978405 1.564176 0.000000 6.432544 3.021265 3.414581 2.831723 3.131377 5.940479 5.408829 1.869153 6.589921 2.741428 3.406913 3.948853 3.457026 7.351455 6.892987 6.738788 0.000000 5.808453 2.186921 3.134280 3.101105 3.336748 5.974193 5.428837 2.254803 6.721611 1.778505 2.429035 3.444782 2.772712 7.039180 6.476377 6.524935 0.983762 0.000000 7.310660 3.745380 4.065444 3.507614 3.957881 6.849345 6.283033 2.539393 7.462798 3.276254 3.781354 4.552973 4.045496 8.306333 7.836411 7.691087 0.964659 1.563959 0.000000 4.988091 3.846087 5.754064 5.252099 4.556064 2.744310 1.780482 4.899732 3.281484 4.629231 5.008468 6.114721 5.638198 4.498025 4.441545 3.712502 4.448302 4.393993 5.217695 0.000000 4.116898 3.000463 5.086363 4.865823 4.184920 2.878623 2.070819 4.550146 3.630995 3.861467 4.238489 5.338273 4.832210 4.070834 3.824384 3.411684 4.172128 3.930468 5.000961 0.979171 0.000000 5.452662 3.793895 5.352525 4.608472 3.981787 2.997910 2.131963 4.192321 3.477136 4.452675 4.943795 5.837714 5.399766 5.062491 4.992399 4.222331 3.735585 3.862425 4.484337 0.981698 1.531513 0.000000 2.706492 4.117658 3.190413 4.479618 4.138427 5.671820 5.923927 4.998258 6.538768 4.545406 5.139489 2.780235 3.226452 4.520536 3.767352 4.758935 6.050719 5.532644 6.860144 6.317074 5.476316 6.379667 0.000000 3.036895 4.536487 3.303158 4.243214 3.790241 5.197940 5.582449 4.892571 5.996245 5.034438 5.729762 3.172488 3.726527 4.194549 3.608805 4.368679 6.145775 5.766534 6.995862 6.214892 5.467989 6.230199 0.978868 0.000000 3.158609 3.489659 2.269414 3.737965 3.545803 5.761284 5.895261 4.191608 6.648021 3.777696 4.436282 1.797015 2.290866 5.039737 4.277590 5.118095 5.220920 4.696423 5.985600 6.077265 5.235576 6.025304 0.983902 1.556966 0.000000 4.269075 7.001512 6.555471 6.686675 5.852328 4.283438 5.133982 7.329781 4.631496 7.816263 8.462023 6.696955 7.071852 2.726026 3.098600 3.107387 8.496659 8.309652 9.448659 6.593013 6.199937 6.864122 4.478159 3.752856 5.196201 0.000000 3.587870 6.391795 6.370400 6.527896 5.649336 3.620053 4.401961 7.062612 4.055067 7.263495 7.852714 6.481795 6.726581 1.739856 2.190440 2.209055 8.047090 7.813655 9.009555 5.808176 5.401968 6.174742 4.334713 3.735385 5.012872 0.989085 0.000000 4.360761 7.447582 7.008036 7.340120 6.553538 5.127150 5.932248 7.995657 5.508673 8.243900 8.836958 7.032417 7.425659 3.158756 3.405116 3.752906 9.156920 8.895301 10.104541 7.312939 6.848499 7.638524 4.565288 3.941254 5.399755 0.965081 1.553577 0.000000 4.010819 3.801637 3.305300 2.783204 1.819684 2.780237 3.019567 3.202764 3.509297 4.471249 5.322362 3.881940 4.043157 3.789297 3.619828 3.202096 4.310087 4.325545 5.249409 3.734654 3.348012 3.478168 3.707579 3.192286 3.513841 4.283620 3.955281 5.049519 0.000000 3.833574 4.330535 3.397569 3.159453 2.293714 3.227694 3.676883 3.780012 3.916821 4.981144 5.827372 3.879554 4.227951 3.619602 3.446762 3.228933 5.082526 5.034213 6.006598 4.580890 4.129441 4.417432 3.167896 2.469058 3.159836 3.560105 3.393570 4.281082 0.981923 0.000000 4.176383 4.284327 4.255491 3.623329 2.646927 1.831488 2.195381 3.935918 2.531052 5.054400 5.835957 4.800995 4.876196 3.319438 3.372746 2.563736 4.818749 4.876460 5.758417 3.269504 3.059607 3.122835 4.386458 3.843744 4.321988 4.065626 3.634558 4.911287 0.978712 1.565451 0.000000 6.377877 4.163556 4.753990 3.512163 3.105408 3.917394 3.365136 3.021034 4.290468 4.538767 5.221266 5.468341 5.176660 6.158247 6.062989 5.302122 2.782008 3.339570 3.446305 2.792714 3.078881 1.822881 6.562777 6.323677 6.035619 7.387984 6.894570 8.218952 3.376495 4.340629 3.323759 0.000000 6.306827 3.589795 4.183090 3.075240 2.890990 4.575962 4.009503 2.376158 5.076087 3.794608 4.481634 4.863559 4.498425 6.515205 6.276103 5.740259 1.806406 2.419169 2.485926 3.202200 3.254434 2.298371 6.312609 6.188473 5.670651 7.744972 7.257782 8.520438 3.556035 4.490754 3.742705 0.979999 0.000000 5.983518 4.199664 4.300752 2.959276 2.392439 3.449566 3.121639 2.726000 3.846325 4.644462 5.432526 5.075651 4.940691 5.647020 5.586241 4.801413 3.096399 3.600887 3.868263 3.046969 3.203087 2.198464 5.962600 5.616808 5.490774 6.602414 6.188732 7.449818 2.570542 3.499251 2.557722 0.966503 1.534924 0.000000 4.069772 5.561854 4.152744 4.347919 3.703010 4.516495 5.151295 5.139435 5.107549 6.152823 6.952300 4.408896 4.999643 3.952710 3.784214 3.954834 6.608667 6.473577 7.496003 6.213215 5.690015 6.155608 2.784071 1.810688 3.183735 2.716267 2.992356 3.197758 2.767867 1.786677 3.192452 6.114459 6.223350 5.250140 0.000000 4.011176 6.063964 5.032215 5.197238 4.462558 4.315868 5.061564 5.936682 4.833049 6.752298 7.498756 5.237156 5.747017 3.388465 3.387921 3.515199 7.300530 7.146095 8.219123 6.308558 5.826529 6.373193 3.282397 2.377915 3.859223 1.734968 2.134813 2.256912 3.207837 2.285027 3.360886 6.546290 6.760156 5.694702 0.988606 0.000000 5.012939 6.290646 4.474036 4.519176 3.984705 5.174018 5.848374 5.404630 5.662074 6.801488 7.642427 4.810720 5.515057 4.818759 4.722338 4.783604 7.029460 6.982864 7.871880 6.949419 6.483876 6.800834 3.439183 2.475361 3.758883 3.202049 3.686126 3.647803 3.344137 2.399931 3.793178 6.550576 6.664222 5.638350 0.964947 1.566423 0.000000 2.755543 1.713829 3.690008 4.069688 3.480399 3.618051 3.228134 3.917412 4.557022 2.694292 3.196510 3.725076 3.245421 3.807743 3.181878 3.459082 3.916332 3.385792 4.807118 2.796091 1.851119 3.006865 3.768611 3.942758 3.481704 5.585676 4.880010 6.092126 2.792881 3.320577 2.994388 3.847816 3.675888 3.692203 4.628870 4.914463 5.468639 0.000000 1.804512 2.265953 4.044385 4.692601 4.081440 3.846477 3.614982 4.673494 4.804945 3.211211 3.592128 3.900009 3.501807 3.290490 2.505159 3.189735 4.814284 4.213458 5.692678 3.455193 2.506781 3.830364 3.306065 3.569972 3.238487 5.124302 4.385460 5.508058 3.167543 3.440803 3.343371 4.771597 4.640168 4.535376 4.425561 4.596621 5.335005 0.980175 0.000000 0.964721 4.268060 5.488228 6.579902 6.015977 5.452134 5.497081 6.756726 6.334287 4.996929 5.142874 5.010937 4.817081 3.446926 2.508717 4.008589 7.093134 6.386084 7.927330 5.677758 4.789617 6.206992 3.189813 3.685660 3.678779 4.898291 4.235095 4.829679 4.964507 4.774983 5.133541 7.209301 7.089819 6.871783 4.867455 4.772324 5.785670 3.453493 2.479289 0.000000 2.966242 2.220297 3.205714 3.353524 2.641269 3.161314 2.956554 3.369491 4.091227 3.083718 3.787037 3.438729 3.187739 3.625703 3.115112 3.176408 3.785574 3.438912 4.735499 2.939838 2.166024 2.947593 3.440299 3.398204 3.147318 5.022424 4.421213 5.615348 1.816709 2.383387 2.142165 3.459997 3.375716 3.081954 3.831221 4.186687 4.620032 0.983999 1.543786 3.819161 0.000000 0.991466 3.736787 4.153931 5.239013 4.694717 4.921729 5.082897 5.557274 5.829873 4.427575 4.844637 3.766377 3.793545 3.326809 2.410968 3.702529 6.220977 5.612570 7.087341 5.426135 4.542381 5.736722 1.720794 2.151050 2.252136 4.180406 3.690522 4.255971 3.762063 3.438087 4.134177 6.392905 6.248020 5.914624 3.462192 3.573087 4.354546 2.947591 2.144418 1.569737 2.943914 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:-1.8103,-.8923,2.2293;1.9458,-.6623,1.7397;1.6117,-2.3541,-.8627;2.0254,-1.0414,-2.0781;1.2912,-.4371,-1.8496;-1.2287,2.8364,-.3962;-.4367,3.0721,.1429;2.7922,-.685,-1.5895;-1.4857,3.6343,-.8739;2.7501,-1.2398,1.7214;3.0637,-1.3028,2.6316;1.432,-2.9562,-.108;1.902,-2.5293,.6327;-3.0939,1.3084,1.0534;-2.6163,.5664,1.476;-2.4162,1.8373,.5864;4.0059,.028,-.3597;3.7018,-.4274,.4575;4.9614,-.0956,-.4081;1.0628,3.0263,1.1018;.8761,2.1243,1.4338;1.6742,2.8583,.3523;-1.3029,-2.7841,.3616;-1.6635,-2.3432,-.4345;-.331,-2.8218,.2131;-4.4692,.0928,-.9621;-4.0232,.5432,-.2028;-5.1346,-.4808,-.5627;-.2031,.3857,-1.216;-.9543,-.2043,-1.4436;-.5845,1.2818,-1.1192;2.5819,2.2925,-1.1238;3.1382,1.5404,-.8319;1.8555,1.875,-1.6056;-2.3035,-1.324,-1.7873;-3.142,-.8549,-1.5542;-2.4108,-1.6484,-2.6897;.5545,.3017,1.4708;-.2342,-.0704,1.9183;-2.0601,-1.2859,3.0739;.3289,.2407,.515;-1.6575,-1.6423,1.5991; 0.4006048 0.2691227 0.2237567 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= 1.11D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74416251491 -1070.74416251 1 1.067092145402e+03 -5.131686059578e+03 1.693263575069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.20D+01 1.32D+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= 2.13D+00 1.38D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.30D-02 1.16D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.58D-05 5.08D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.00D-07 2.17D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.17D-10 7.52D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.63D-14 2.61D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.06D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 704 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.696 -0.718 155.907 1.078 -0.805 155.322 149.525 -0.343 143.763 1.513 -1.502 145.152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15445.100S Tue Nov 5 03:47:15 2024 -19.13034 -19.12933 -19.12908 -19.12780 -19.12709 -19.12299 -19.12262 -19.12021 -19.11917 -19.11405 -19.11297 -19.11279 -19.11277 -19.11116 -1.03033 -1.02501 -1.02091 -1.01998 -1.01498 -1.01277 -1.01079 -1.00712 -1.00632 -1.00001 -0.99460 -0.99397 -0.99113 -0.98846 -0.54942 -0.54734 -0.54163 -0.53978 -0.53513 -0.53186 -0.53125 -0.52945 -0.52823 -0.52744 -0.52351 -0.51787 -0.51670 -0.51421 -0.44363 -0.43904 -0.43599 -0.42708 -0.41623 -0.41029 -0.39910 -0.39650 -0.39115 -0.38936 -0.38218 -0.38159 -0.37483 -0.36356 -0.33210 -0.33021 -0.32965 -0.32856 -0.32705 -0.32367 -0.32280 -0.32141 -0.32060 -0.31687 -0.31540 -0.31423 -0.31293 -0.31110 -0.00089 0.02544 0.03656 0.04284 0.05786 0.06419 0.07144 0.08179 0.08625 0.08728 0.10897 0.11177 0.11347 0.11677 0.11886 0.12855 0.13286 0.13548 0.14144 0.14541 0.14745 0.15640 0.16194 0.16359 0.16581 0.17448 0.17768 0.18065 0.18147 0.18712 0.18968 0.19487 0.20145 0.20786 0.21256 0.21477 0.21851 0.22013 0.22906 0.23117 0.23403 0.23886 0.24284 0.24428 0.25072 0.25804 0.26175 0.26395 0.26784 0.27118 0.27206 0.27367 0.27552 0.27883 0.28189 0.28478 0.28858 0.28926 0.29411 0.29655 0.30063 0.30145 0.30478 0.30954 0.31490 0.32243 0.33233 0.34275 0.35215 0.36980 0.38257 0.40026 0.41209 0.43416 0.43945 0.45108 0.45625 0.47064 0.47851 0.48389 0.50034 0.50787 0.51784 0.52833 0.53048 0.53435 0.54286 0.54619 0.55457 0.56441 0.56748 0.56998 0.57643 0.58395 0.59754 0.60002 0.60981 0.61128 0.62074 0.62459 0.63553 0.64189 0.64700 0.65144 0.65820 0.66885 0.67741 0.68827 0.69551 0.71419 0.73148 0.75117 0.92885 0.94251 0.94803 0.96206 0.96647 0.97091 0.98187 0.99593 1.00109 1.00513 1.00806 1.01935 1.03350 1.03593 1.03900 1.04474 1.04815 1.04974 1.05531 1.05679 1.06503 1.07251 1.07967 1.08225 1.09329 1.09509 1.10005 1.10144 1.10845 1.11078 1.11453 1.11827 1.12788 1.13233 1.13499 1.14447 1.15085 1.16531 1.17882 1.19753 1.20444 1.21968 1.23897 1.25722 1.25972 1.26700 1.27338 1.28947 1.29527 1.30431 1.30569 1.31758 1.32198 1.33059 1.34093 1.34568 1.35388 1.36466 1.36991 1.37362 1.38736 1.39559 1.40472 1.40891 1.41436 1.41764 1.42665 1.43794 1.44650 1.45540 1.46112 1.46863 1.47707 1.48536 1.49293 1.50285 1.50859 1.51477 1.55203 1.55224 1.56405 1.56863 1.57537 1.59041 1.59839 1.60957 1.62234 1.62751 1.63995 1.64554 1.65780 1.66504 1.67427 1.68755 1.68937 1.70187 1.71272 1.73545 1.74298 1.74825 1.75823 1.76128 1.76865 1.78440 1.79184 1.79990 1.81263 1.84446 1.84779 1.85969 1.87216 1.89042 2.02367 2.04662 2.04917 2.05153 2.06113 2.06708 2.08627 2.18282 2.19478 2.21059 2.23971 2.26298 2.28771 2.30475 2.31742 2.32751 2.33798 2.34551 2.35568 2.36641 2.38375 2.38910 2.40700 2.43336 2.44097 2.45672 2.46840 2.49774 2.53798 2.54610 2.55266 2.55618 2.58658 2.61126 2.64539 2.66413 2.68060 2.70167 2.70290 2.71498 2.72177 2.73706 2.74471 2.74645 2.76288 2.77564 2.77872 2.79213 2.80074 2.81444 2.83424 2.83689 2.86067 2.87919 2.89852 2.95754 3.07193 3.07477 3.07892 3.08383 3.09337 3.09505 3.10156 3.10862 3.11294 3.12012 3.12340 3.12575 3.13069 3.13504 3.13718 3.14463 3.14848 3.15165 3.15946 3.16378 3.16508 3.17431 3.17542 3.18141 3.18930 3.20103 3.20824 3.22491 3.30307 3.30632 3.30972 3.31529 3.31753 3.32620 3.33456 3.34107 3.34705 3.35292 3.36029 3.37255 3.39501 3.40203 3.69125 3.69351 3.70607 3.71416 3.71560 3.72599 3.72910 3.73584 3.74782 3.75498 3.75902 3.77739 3.77892 3.79002 3.90998 3.91251 3.91391 3.92799 3.93297 3.93665 3.94229 3.94680 3.95131 3.95781 3.96137 3.96711 3.99997 4.01672 5.00539 5.01029 5.01500 5.02400 5.02752 5.03252 5.03633 5.04413 5.05447 5.05919 5.06144 5.06599 5.14312 5.17498 5.37844 5.38161 5.39575 5.41673 5.42354 5.43449 5.44864 5.45986 5.47115 5.47648 5.50103 5.52819 5.53326 5.56791 5.65527 5.66329 5.66804 5.67302 5.68157 5.68269 5.68670 5.70194 5.70977 5.73022 5.73964 5.76221 5.77425 5.81583 49.87980 49.88814 49.89314 49.91048 49.91650 49.92338 49.92942 49.93510 49.94154 49.95029 49.95383 49.96498 49.97435 49.99491 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 -0.790157 0.412694 0.370391 -0.725969 0.359270 -0.773655 0.394758 0.361287 0.355503 -0.764336 0.353743 -0.750528 0.359723 -0.768313 0.396632 0.396488 -0.765494 0.403893 0.358705 -0.742831 0.353311 0.376331 -0.761772 0.383639 0.393058 -0.749377 0.415339 0.318581 -0.824537 0.442695 0.396958 -0.673482 0.392252 0.300343 -0.786180 0.439601 0.344451 -0.808337 0.440023 0.352809 0.403947 0.408546 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 -0.028802 -0.005413 -0.023394 0.002101 -0.020414 0.024806 -0.002896 -0.013189 0.014925 -0.015458 0.015117 0.019113 -0.002129 0.035634 0.00000 -7.21125838e-04 -1.71111380e-01 8.68660665e-01 1.61696234e+02 -7.17647473e-01 1.55906941e+02 1.07752794e+00 -8.05460713e-01 1.55322353e+02 -9.3026 -2.7628 -0.0010 -0.0006 0.0007 10.4074 19.9911 33.6571 40.6126 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 18.4891 33.3952 40.3640 45.0420 48.3731 56.3076 57.0227 60.5063 63.1057 65.5582 72.8794 78.1210 85.7809 88.2804 96.2917 138.6013 146.5227 149.4366 158.5851 165.0149 174.5096 177.9535 188.2475 191.0254 195.1786 200.6148 207.2494 209.8460 214.1884 219.8882 227.4521 233.7950 242.7229 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF226/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 CONF226 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 1300.6189871723 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) -0.0464387826 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.794810 0.000000 4.838160 3.121902 0.000000 5.769668 3.837420 1.836192 0.000000 5.144246 3.655383 2.179772 0.978028 0.000000 4.597192 5.184619 5.935206 5.334355 4.379236 0.000000 4.685682 4.708660 5.886468 5.283514 4.389725 0.986658 0.000000 5.984058 3.435166 2.169703 0.976571 1.543412 5.476458 5.248080 0.000000 5.497718 6.088246 6.742005 5.969911 5.023836 0.964837 1.565397 6.121138 0.000000 4.601670 0.990260 3.035700 3.873127 3.940107 6.076982 5.589166 3.357342 6.959422 0.000000 4.907713 1.566986 3.927344 4.829937 4.896142 6.687674 6.130710 4.274741 7.573658 0.964788 0.000000 4.498360 2.989941 0.982024 2.810681 3.065680 6.380904 6.316212 3.033665 7.247994 2.833778 3.591903 0.000000 4.360088 2.170943 1.533428 3.094841 3.303373 6.296910 6.089762 3.021964 7.192827 1.888766 2.617139 0.975628 0.000000 2.805952 5.454676 6.263291 6.444860 5.541058 2.813397 3.316705 6.753163 3.422113 6.410273 6.872052 6.326109 6.313872 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0.4006048 0.2691227 0.2237567 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= 1.11D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74416251499 -1070.74416251 1 1.067092135822e+03 -5.131686057008e+03 1.693263582079e+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. PT190.900S Tue Nov 5 03:47:40 2024 -19.13034 -19.12933 -19.12908 -19.12780 -19.12709 -19.12299 -19.12262 -19.12021 -19.11917 -19.11405 -19.11297 -19.11279 -19.11277 -19.11116 -1.03033 -1.02501 -1.02091 -1.01998 -1.01498 -1.01277 -1.01079 -1.00712 -1.00632 -1.00001 -0.99460 -0.99397 -0.99113 -0.98846 -0.54942 -0.54734 -0.54163 -0.53978 -0.53513 -0.53186 -0.53125 -0.52945 -0.52823 -0.52744 -0.52351 -0.51787 -0.51670 -0.51421 -0.44363 -0.43904 -0.43599 -0.42708 -0.41623 -0.41029 -0.39910 -0.39650 -0.39115 -0.38936 -0.38218 -0.38159 -0.37483 -0.36356 -0.33210 -0.33021 -0.32965 -0.32856 -0.32705 -0.32367 -0.32280 -0.32141 -0.32060 -0.31687 -0.31540 -0.31423 -0.31293 -0.31110 -0.00089 0.02544 0.03656 0.04284 0.05786 0.06419 0.07144 0.08179 0.08625 0.08728 0.10897 0.11177 0.11347 0.11677 0.11886 0.12855 0.13286 0.13548 0.14144 0.14541 0.14745 0.15640 0.16194 0.16359 0.16581 0.17448 0.17768 0.18065 0.18147 0.18712 0.18968 0.19487 0.20145 0.20786 0.21256 0.21477 0.21851 0.22013 0.22906 0.23117 0.23403 0.23886 0.24284 0.24428 0.25072 0.25804 0.26175 0.26395 0.26784 0.27118 0.27206 0.27367 0.27552 0.27883 0.28189 0.28478 0.28858 0.28926 0.29411 0.29655 0.30063 0.30145 0.30478 0.30954 0.31490 0.32243 0.33233 0.34275 0.35215 0.36980 0.38257 0.40026 0.41209 0.43416 0.43945 0.45108 0.45625 0.47064 0.47851 0.48389 0.50034 0.50787 0.51784 0.52833 0.53048 0.53435 0.54286 0.54619 0.55457 0.56441 0.56748 0.56998 0.57643 0.58395 0.59754 0.60002 0.60981 0.61128 0.62074 0.62459 0.63553 0.64189 0.64700 0.65144 0.65820 0.66885 0.67741 0.68827 0.69551 0.71419 0.73148 0.75117 0.92885 0.94251 0.94803 0.96206 0.96647 0.97091 0.98187 0.99593 1.00109 1.00513 1.00806 1.01935 1.03350 1.03593 1.03900 1.04474 1.04815 1.04974 1.05531 1.05679 1.06503 1.07251 1.07967 1.08225 1.09329 1.09509 1.10005 1.10144 1.10845 1.11078 1.11453 1.11827 1.12788 1.13233 1.13499 1.14447 1.15085 1.16531 1.17882 1.19753 1.20444 1.21968 1.23897 1.25722 1.25972 1.26700 1.27338 1.28947 1.29527 1.30431 1.30569 1.31758 1.32198 1.33059 1.34093 1.34568 1.35388 1.36466 1.36991 1.37362 1.38736 1.39559 1.40472 1.40891 1.41436 1.41764 1.42665 1.43794 1.44650 1.45540 1.46112 1.46863 1.47707 1.48536 1.49293 1.50285 1.50859 1.51477 1.55203 1.55224 1.56405 1.56863 1.57537 1.59041 1.59839 1.60957 1.62234 1.62751 1.63995 1.64554 1.65780 1.66504 1.67427 1.68755 1.68937 1.70187 1.71272 1.73545 1.74298 1.74825 1.75823 1.76128 1.76865 1.78440 1.79184 1.79990 1.81263 1.84446 1.84779 1.85969 1.87216 1.89042 2.02367 2.04662 2.04917 2.05153 2.06113 2.06708 2.08627 2.18282 2.19478 2.21059 2.23971 2.26298 2.28771 2.30475 2.31742 2.32751 2.33798 2.34551 2.35568 2.36641 2.38375 2.38910 2.40700 2.43336 2.44097 2.45672 2.46840 2.49774 2.53798 2.54610 2.55266 2.55618 2.58658 2.61126 2.64539 2.66413 2.68060 2.70167 2.70290 2.71498 2.72177 2.73706 2.74471 2.74645 2.76288 2.77564 2.77872 2.79213 2.80074 2.81444 2.83424 2.83689 2.86067 2.87919 2.89852 2.95754 3.07193 3.07477 3.07892 3.08383 3.09337 3.09505 3.10156 3.10862 3.11294 3.12012 3.12340 3.12575 3.13069 3.13504 3.13718 3.14463 3.14848 3.15165 3.15946 3.16378 3.16508 3.17431 3.17542 3.18141 3.18930 3.20103 3.20824 3.22491 3.30307 3.30632 3.30972 3.31529 3.31753 3.32620 3.33456 3.34107 3.34705 3.35292 3.36029 3.37255 3.39501 3.40203 3.69125 3.69351 3.70607 3.71416 3.71560 3.72599 3.72910 3.73584 3.74782 3.75498 3.75902 3.77739 3.77892 3.79002 3.90998 3.91251 3.91391 3.92799 3.93297 3.93665 3.94229 3.94680 3.95131 3.95781 3.96137 3.96711 3.99997 4.01672 5.00539 5.01029 5.01500 5.02400 5.02752 5.03252 5.03633 5.04413 5.05447 5.05919 5.06144 5.06599 5.14312 5.17498 5.37844 5.38161 5.39575 5.41673 5.42354 5.43449 5.44864 5.45986 5.47115 5.47648 5.50103 5.52819 5.53326 5.56791 5.65527 5.66329 5.66804 5.67302 5.68158 5.68269 5.68670 5.70194 5.70977 5.73022 5.73964 5.76221 5.77425 5.81583 49.87980 49.88814 49.89314 49.91048 49.91650 49.92338 49.92942 49.93510 49.94154 49.95029 49.95383 49.96498 49.97435 49.99491 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 -0.790157 0.412694 0.370391 -0.725969 0.359270 -0.773655 0.394758 0.361287 0.355503 -0.764336 0.353742 -0.750528 0.359723 -0.768313 0.396631 0.396488 -0.765494 0.403893 0.358705 -0.742831 0.353311 0.376331 -0.761771 0.383638 0.393058 -0.749378 0.415339 0.318581 -0.824536 0.442695 0.396958 -0.673482 0.392252 0.300343 -0.786180 0.439601 0.344450 -0.808336 0.440023 0.352809 0.403947 0.408546 -0.00000 -0.0018 -0.4349 2.2079 2.2503 -79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063 17.8679 -29.0026 11.1347 1.8192 15.0183 -15.0063 104.3633 71.2445 55.4736 -61.3849 -82.0067 33.8018 -23.1212 -44.7616 -30.2232 -12.6851 -2520.3332 -2348.8259 -903.1691 163.2296 61.4974 -158.9489 -135.7308 131.1369 -97.4738 -1031.9614 -706.7477 -507.7472 -29.7780 91.4439 47.1329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF226 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7441625 RMSD=1.309e-09 Dipole=-0.1505189,0.0277609,0.8720234 Quadrupole=-18.7431341,10.6174725,8.1256616,10.4953502,-13.6029511,-6.7625014 PG=C01 [X(H28O14)] 0 -0.2000294428 1.9193576861 2.3021418018 0 -1.2642426658 -1.6725227157 1.6968110473 0 -2.7726045489 -0.6927117368 -0.8548725918 0 -1.6925453733 -1.4832052055 -2.1119296523 0 -0.8723075501 -1.0057180019 -1.87580466 0 3.078882901 0.2027009963 -0.4247616642 0 3.0380866349 -0.6409748956 0.0851802352 0 -1.6118326335 -2.3422176723 -1.6544655907 0 3.9109834176 0.1909766034 -0.9130057356 0 -2.0805267453 -2.2324122516 1.668185643 0 -2.2355916623 -2.5382647225 2.5699756447 0 -3.2690597333 -0.3465982752 -0.0814980007 0 -3.0184321956 -0.9594803857 0.635028697 0 2.2917267614 2.4224797015 1.1141242836 0 1.4366732598 2.2098014579 1.5394047764 0 2.5537029365 1.6226523896 0.6152034567 0 -1.3387153087 -3.7686085662 -0.4777973156 0 -1.654266422 -3.3574900356 0.3583827684 0 -1.7797739466 -4.6233665658 -0.5514371639 0 2.4973614342 -2.0693994297 1.0002403575 0 1.7161925318 -1.6000555848 1.3583856155 0 2.1231140819 -2.5606136487 0.2371025027 0 -2.1735519168 2.1497096168 0.4644130381 0 -1.6457744217 2.3677261027 -0.330635695 0 -2.5406165152 1.2540014715 0.2882496213 0 1.5914715453 4.1989631782 -0.8313743187 0 1.8726824009 3.6000385803 -0.0961884448 0 1.282481955 5.0047812399 -0.3994431044 0 0.4161773384 0.0978840386 -1.2176862804 0 0.1135001091 1.012125647 -1.4093155562 0 1.38962806 0.1493752856 -1.1303981337 0 1.2655594323 -3.1698542699 -1.2516282969 0 0.3727533484 -3.4484575287 -0.9589237363 0 1.1137157894 -2.3283260291 -1.7020734695 0 -0.4857358263 2.672224182 -1.6871695775 0 0.2427395889 3.293284611 -1.4402923533 0 -0.7650152667 2.9151042608 -2.5783123972 0 0.1114868705 -0.6815069906 1.4468769666 0 0.0344588897 0.1701427561 1.9259417018 0 -0.4755690337 2.2575970154 3.1625830355 0 0.1195010489 -0.4147236484 0.4997672479 0 -0.9647169083 2.0522225107 1.6852104524 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:-.2,1.9194,2.3021;-1.2642,-1.6725,1.6968;-2.7726,-.6927,-.8549;-1.6925,-1.4832,-2.1119;-.8723,-1.0057,-1.8758;3.0789,.2027,-.4248;3.0381,-.641,.0852;-1.6118,-2.3422,-1.6545;3.911,.191,-.913;-2.0805,-2.2324,1.6682;-2.2356,-2.5383,2.57;-3.2691,-.3466,-.0815;-3.0184,-.9595,.635;2.2917,2.4225,1.1141;1.4367,2.2098,1.5394;2.5537,1.6227,.6152;-1.3387,-3.7686,-.4778;-1.6543,-3.3575,.3584;-1.7798,-4.6234,-.5514;2.4974,-2.0694,1.0002;1.7162,-1.6001,1.3584;2.1231,-2.5606,.2371;-2.1736,2.1497,.4644;-1.6458,2.3677,-.3306;-2.5406,1.254,.2883;1.5915,4.199,-.8314;1.8727,3.6,-.0962;1.2825,5.0048,-.3994;.4162,.0979,-1.2177;.1135,1.0121,-1.4093;1.3896,.1494,-1.1304;1.2656,-3.1699,-1.2516;.3728,-3.4485,-.9589;1.1137,-2.3283,-1.7021;-.4857,2.6722,-1.6872;.2427,3.2933,-1.4403;-.765,2.9151,-2.5783;.1115,-.6815,1.4469;.0345,.1701,1.9259;-.4756,2.2576,3.1626;.1195,-.4147,.4998;-.9647,2.0522,1.6852; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF226/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 CONF226 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 1300.6189871723 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) -0.0464387826 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.794810 0.000000 4.838160 3.121902 0.000000 5.769668 3.837420 1.836192 0.000000 5.144246 3.655383 2.179772 0.978028 0.000000 4.597192 5.184619 5.935206 5.334355 4.379236 0.000000 4.685682 4.708660 5.886468 5.283514 4.389725 0.986658 0.000000 5.984058 3.435166 2.169703 0.976571 1.543412 5.476458 5.248080 0.000000 5.497718 6.088246 6.742005 5.969911 5.023836 0.964837 1.565397 6.121138 0.000000 4.601670 0.990260 3.035700 3.873127 3.940107 6.076982 5.589166 3.357342 6.959422 0.000000 4.907713 1.566986 3.927344 4.829937 4.896142 6.687674 6.130710 4.274741 7.573658 0.964788 0.000000 4.498360 2.989941 0.982024 2.810681 3.065680 6.380904 6.316212 3.033665 7.247994 2.833778 3.591903 0.000000 4.360088 2.170943 1.533428 3.094841 3.303373 6.296910 6.089762 3.021964 7.192827 1.888766 2.617139 0.975628 0.000000 2.805952 5.454676 6.263291 6.444860 5.541058 2.813397 3.316705 6.753163 3.422113 6.410273 6.872052 6.326109 6.313872 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4.542381 5.736722 1.720794 2.151050 2.252136 4.180406 3.690522 4.255971 3.762063 3.438087 4.134177 6.392905 6.248020 5.914624 3.462192 3.573087 4.354546 2.947591 2.144418 1.569737 2.943914 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:-1.8103,-.8923,2.2293;1.9458,-.6623,1.7397;1.6117,-2.3541,-.8627;2.0254,-1.0414,-2.0781;1.2912,-.4371,-1.8496;-1.2287,2.8364,-.3962;-.4367,3.0721,.1429;2.7922,-.685,-1.5895;-1.4857,3.6343,-.8739;2.7501,-1.2398,1.7214;3.0637,-1.3028,2.6316;1.432,-2.9562,-.108;1.902,-2.5293,.6327;-3.0939,1.3084,1.0534;-2.6163,.5664,1.476;-2.4162,1.8373,.5864;4.0059,.028,-.3597;3.7018,-.4274,.4575;4.9614,-.0956,-.4081;1.0628,3.0263,1.1018;.8761,2.1243,1.4338;1.6742,2.8583,.3523;-1.3029,-2.7841,.3616;-1.6635,-2.3432,-.4345;-.331,-2.8218,.2131;-4.4692,.0928,-.9621;-4.0232,.5432,-.2028;-5.1346,-.4808,-.5627;-.2031,.3857,-1.216;-.9543,-.2043,-1.4436;-.5845,1.2818,-1.1192;2.5819,2.2925,-1.1238;3.1382,1.5404,-.8319;1.8555,1.875,-1.6056;-2.3035,-1.324,-1.7873;-3.142,-.8549,-1.5542;-2.4108,-1.6484,-2.6897;.5545,.3017,1.4708;-.2342,-.0704,1.9183;-2.0601,-1.2859,3.0739;.3289,.2407,.515;-1.6575,-1.6423,1.5991; 0.4006048 0.2691227 0.2237567 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= 1.11D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74416251499 -1070.74416251 1 1.067092135822e+03 -5.131686057008e+03 1.693263582079e+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. PT11959.400S Tue Nov 5 04:16:19 2024 -19.13034 -19.12933 -19.12908 -19.12780 -19.12709 -19.12299 -19.12262 -19.12021 -19.11917 -19.11405 -19.11297 -19.11279 -19.11277 -19.11116 -1.03033 -1.02501 -1.02091 -1.01998 -1.01498 -1.01277 -1.01079 -1.00712 -1.00632 -1.00001 -0.99460 -0.99397 -0.99113 -0.98846 -0.54942 -0.54734 -0.54163 -0.53978 -0.53513 -0.53186 -0.53125 -0.52945 -0.52823 -0.52744 -0.52351 -0.51787 -0.51670 -0.51421 -0.44363 -0.43904 -0.43599 -0.42708 -0.41623 -0.41029 -0.39910 -0.39650 -0.39115 -0.38936 -0.38218 -0.38159 -0.37483 -0.36356 -0.33210 -0.33021 -0.32965 -0.32856 -0.32705 -0.32367 -0.32280 -0.32141 -0.32060 -0.31687 -0.31540 -0.31423 -0.31293 -0.31110 -0.00089 0.02544 0.03656 0.04284 0.05786 0.06419 0.07144 0.08179 0.08625 0.08728 0.10897 0.11177 0.11347 0.11677 0.11886 0.12855 0.13286 0.13548 0.14144 0.14541 0.14745 0.15640 0.16194 0.16359 0.16581 0.17448 0.17768 0.18065 0.18147 0.18712 0.18968 0.19487 0.20145 0.20786 0.21256 0.21477 0.21851 0.22013 0.22906 0.23117 0.23403 0.23886 0.24284 0.24428 0.25072 0.25804 0.26175 0.26395 0.26784 0.27118 0.27206 0.27367 0.27552 0.27883 0.28189 0.28478 0.28858 0.28926 0.29411 0.29655 0.30063 0.30145 0.30478 0.30954 0.31490 0.32243 0.33233 0.34275 0.35215 0.36980 0.38257 0.40026 0.41209 0.43416 0.43945 0.45108 0.45625 0.47064 0.47851 0.48389 0.50034 0.50787 0.51784 0.52833 0.53048 0.53435 0.54286 0.54619 0.55457 0.56441 0.56748 0.56998 0.57643 0.58395 0.59754 0.60002 0.60981 0.61128 0.62074 0.62459 0.63553 0.64189 0.64700 0.65144 0.65820 0.66885 0.67741 0.68827 0.69551 0.71419 0.73148 0.75117 0.92885 0.94251 0.94803 0.96206 0.96647 0.97091 0.98187 0.99593 1.00109 1.00513 1.00806 1.01935 1.03350 1.03593 1.03900 1.04474 1.04815 1.04974 1.05531 1.05679 1.06503 1.07251 1.07967 1.08225 1.09329 1.09509 1.10005 1.10144 1.10845 1.11078 1.11453 1.11827 1.12788 1.13233 1.13499 1.14447 1.15085 1.16531 1.17882 1.19753 1.20444 1.21968 1.23897 1.25722 1.25972 1.26700 1.27338 1.28947 1.29527 1.30431 1.30569 1.31758 1.32198 1.33059 1.34093 1.34568 1.35388 1.36466 1.36991 1.37362 1.38736 1.39559 1.40472 1.40891 1.41436 1.41764 1.42665 1.43794 1.44650 1.45540 1.46112 1.46863 1.47707 1.48536 1.49293 1.50285 1.50859 1.51477 1.55203 1.55224 1.56405 1.56863 1.57537 1.59041 1.59839 1.60957 1.62234 1.62751 1.63995 1.64554 1.65780 1.66504 1.67427 1.68755 1.68937 1.70187 1.71272 1.73545 1.74298 1.74825 1.75823 1.76128 1.76865 1.78440 1.79184 1.79990 1.81263 1.84446 1.84779 1.85969 1.87216 1.89042 2.02367 2.04662 2.04917 2.05153 2.06113 2.06708 2.08627 2.18282 2.19478 2.21059 2.23971 2.26298 2.28771 2.30475 2.31742 2.32751 2.33798 2.34551 2.35568 2.36641 2.38375 2.38910 2.40700 2.43336 2.44097 2.45672 2.46840 2.49774 2.53798 2.54610 2.55266 2.55618 2.58658 2.61126 2.64539 2.66413 2.68060 2.70167 2.70290 2.71498 2.72177 2.73706 2.74471 2.74645 2.76288 2.77564 2.77872 2.79213 2.80074 2.81444 2.83424 2.83689 2.86067 2.87919 2.89852 2.95754 3.07193 3.07477 3.07892 3.08383 3.09337 3.09505 3.10156 3.10862 3.11294 3.12012 3.12340 3.12575 3.13069 3.13504 3.13718 3.14463 3.14848 3.15165 3.15946 3.16378 3.16508 3.17431 3.17542 3.18141 3.18930 3.20103 3.20824 3.22491 3.30307 3.30632 3.30972 3.31529 3.31753 3.32620 3.33456 3.34107 3.34705 3.35292 3.36029 3.37255 3.39501 3.40203 3.69125 3.69351 3.70607 3.71416 3.71560 3.72599 3.72910 3.73584 3.74782 3.75498 3.75902 3.77739 3.77892 3.79002 3.90998 3.91251 3.91391 3.92799 3.93297 3.93665 3.94229 3.94680 3.95131 3.95781 3.96137 3.96711 3.99997 4.01672 5.00539 5.01029 5.01500 5.02400 5.02752 5.03252 5.03633 5.04413 5.05447 5.05919 5.06144 5.06599 5.14312 5.17498 5.37844 5.38161 5.39575 5.41673 5.42354 5.43449 5.44864 5.45986 5.47115 5.47648 5.50103 5.52819 5.53326 5.56791 5.65527 5.66329 5.66804 5.67302 5.68158 5.68269 5.68670 5.70194 5.70977 5.73022 5.73964 5.76221 5.77425 5.81583 49.87980 49.88814 49.89314 49.91048 49.91650 49.92338 49.92942 49.93510 49.94154 49.95029 49.95383 49.96498 49.97435 49.99491 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 -0.790157 0.412694 0.370391 -0.725969 0.359270 -0.773655 0.394758 0.361287 0.355503 -0.764336 0.353742 -0.750528 0.359723 -0.768313 0.396631 0.396488 -0.765494 0.403893 0.358705 -0.742831 0.353311 0.376331 -0.761771 0.383638 0.393058 -0.749378 0.415339 0.318581 -0.824536 0.442695 0.396958 -0.673482 0.392252 0.300343 -0.786180 0.439601 0.344450 -0.808336 0.440023 0.352809 0.403947 0.408546 -0.00000 -0.0018 -0.4349 2.2079 2.2503 -79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063 17.8679 -29.0026 11.1347 1.8192 15.0183 -15.0063 104.3633 71.2445 55.4736 -61.3849 -82.0067 33.8018 -23.1212 -44.7616 -30.2232 -12.6851 -2520.3332 -2348.8259 -903.1691 163.2296 61.4974 -158.9489 -135.7308 131.1369 -97.4738 -1031.9614 -706.7477 -507.7472 -29.7780 91.4439 47.1329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF226 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7441625 RMSD=1.309e-09 Dipole=-0.1505189,0.0277609,0.8720234 Quadrupole=-18.7431341,10.6174725,8.1256616,10.4953502,-13.6029511,-6.7625014 PG=C01 [X(H28O14)] 0 -0.2000294428 1.9193576861 2.3021418018 0 -1.2642426658 -1.6725227157 1.6968110473 0 -2.7726045489 -0.6927117368 -0.8548725918 0 -1.6925453733 -1.4832052055 -2.1119296523 0 -0.8723075501 -1.0057180019 -1.87580466 0 3.078882901 0.2027009963 -0.4247616642 0 3.0380866349 -0.6409748956 0.0851802352 0 -1.6118326335 -2.3422176723 -1.6544655907 0 3.9109834176 0.1909766034 -0.9130057356 0 -2.0805267453 -2.2324122516 1.668185643 0 -2.2355916623 -2.5382647225 2.5699756447 0 -3.2690597333 -0.3465982752 -0.0814980007 0 -3.0184321956 -0.9594803857 0.635028697 0 2.2917267614 2.4224797015 1.1141242836 0 1.4366732598 2.2098014579 1.5394047764 0 2.5537029365 1.6226523896 0.6152034567 0 -1.3387153087 -3.7686085662 -0.4777973156 0 -1.654266422 -3.3574900356 0.3583827684 0 -1.7797739466 -4.6233665658 -0.5514371639 0 2.4973614342 -2.0693994297 1.0002403575 0 1.7161925318 -1.6000555848 1.3583856155 0 2.1231140819 -2.5606136487 0.2371025027 0 -2.1735519168 2.1497096168 0.4644130381 0 -1.6457744217 2.3677261027 -0.330635695 0 -2.5406165152 1.2540014715 0.2882496213 0 1.5914715453 4.1989631782 -0.8313743187 0 1.8726824009 3.6000385803 -0.0961884448 0 1.282481955 5.0047812399 -0.3994431044 0 0.4161773384 0.0978840386 -1.2176862804 0 0.1135001091 1.012125647 -1.4093155562 0 1.38962806 0.1493752856 -1.1303981337 0 1.2655594323 -3.1698542699 -1.2516282969 0 0.3727533484 -3.4484575287 -0.9589237363 0 1.1137157894 -2.3283260291 -1.7020734695 0 -0.4857358263 2.672224182 -1.6871695775 0 0.2427395889 3.293284611 -1.4402923533 0 -0.7650152667 2.9151042608 -2.5783123972 0 0.1114868705 -0.6815069906 1.4468769666 0 0.0344588897 0.1701427561 1.9259417018 0 -0.4755690337 2.2575970154 3.1625830355 0 0.1195010489 -0.4147236484 0.4997672479 0 -0.9647169083 2.0522225107 1.6852104524 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:-.2,1.9194,2.3021;-1.2642,-1.6725,1.6968;-2.7726,-.6927,-.8549;-1.6925,-1.4832,-2.1119;-.8723,-1.0057,-1.8758;3.0789,.2027,-.4248;3.0381,-.641,.0852;-1.6118,-2.3422,-1.6545;3.911,.191,-.913;-2.0805,-2.2324,1.6682;-2.2356,-2.5383,2.57;-3.2691,-.3466,-.0815;-3.0184,-.9595,.635;2.2917,2.4225,1.1141;1.4367,2.2098,1.5394;2.5537,1.6227,.6152;-1.3387,-3.7686,-.4778;-1.6543,-3.3575,.3584;-1.7798,-4.6234,-.5514;2.4974,-2.0694,1.0002;1.7162,-1.6001,1.3584;2.1231,-2.5606,.2371;-2.1736,2.1497,.4644;-1.6458,2.3677,-.3306;-2.5406,1.254,.2883;1.5915,4.199,-.8314;1.8727,3.6,-.0962;1.2825,5.0048,-.3994;.4162,.0979,-1.2177;.1135,1.0121,-1.4093;1.3896,.1494,-1.1304;1.2656,-3.1699,-1.2516;.3728,-3.4485,-.9589;1.1137,-2.3283,-1.7021;-.4857,2.6722,-1.6872;.2427,3.2933,-1.4403;-.765,2.9151,-2.5783;.1115,-.6815,1.4469;.0345,.1701,1.9259;-.4756,2.2576,3.1626;.1195,-.4147,.4998;-.9647,2.0522,1.6852; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF226/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 CONF226 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 1300.6189871723 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) -0.0464387826 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.794810 0.000000 4.838160 3.121902 0.000000 5.769668 3.837420 1.836192 0.000000 5.144246 3.655383 2.179772 0.978028 0.000000 4.597192 5.184619 5.935206 5.334355 4.379236 0.000000 4.685682 4.708660 5.886468 5.283514 4.389725 0.986658 0.000000 5.984058 3.435166 2.169703 0.976571 1.543412 5.476458 5.248080 0.000000 5.497718 6.088246 6.742005 5.969911 5.023836 0.964837 1.565397 6.121138 0.000000 4.601670 0.990260 3.035700 3.873127 3.940107 6.076982 5.589166 3.357342 6.959422 0.000000 4.907713 1.566986 3.927344 4.829937 4.896142 6.687674 6.130710 4.274741 7.573658 0.964788 0.000000 4.498360 2.989941 0.982024 2.810681 3.065680 6.380904 6.316212 3.033665 7.247994 2.833778 3.591903 0.000000 4.360088 2.170943 1.533428 3.094841 3.303373 6.296910 6.089762 3.021964 7.192827 1.888766 2.617139 0.975628 0.000000 2.805952 5.454676 6.263291 6.444860 5.541058 2.813397 3.316705 6.753163 3.422113 6.410273 6.872052 6.326109 6.313872 0.000000 1.828913 4.732036 5.645810 6.063213 5.228251 3.253191 3.578578 6.341536 4.026435 5.667499 6.090299 5.595215 5.541679 0.978372 0.000000 3.242967 5.157980 5.990959 5.925726 4.985078 1.836737 2.374776 6.182498 2.495462 6.119345 6.638653 6.186106 6.141375 0.978405 1.564176 0.000000 6.432544 3.021265 3.414581 2.831723 3.131377 5.940479 5.408829 1.869153 6.589921 2.741428 3.406913 3.948853 3.457026 7.351455 6.892987 6.738788 0.000000 5.808453 2.186921 3.134280 3.101105 3.336748 5.974193 5.428837 2.254803 6.721611 1.778505 2.429035 3.444782 2.772712 7.039180 6.476377 6.524935 0.983762 0.000000 7.310660 3.745380 4.065444 3.507614 3.957881 6.849345 6.283033 2.539393 7.462798 3.276254 3.781354 4.552973 4.045496 8.306333 7.836411 7.691087 0.964659 1.563959 0.000000 4.988091 3.846087 5.754064 5.252099 4.556064 2.744310 1.780482 4.899732 3.281484 4.629231 5.008468 6.114721 5.638198 4.498025 4.441545 3.712502 4.448302 4.393993 5.217695 0.000000 4.116898 3.000463 5.086363 4.865823 4.184920 2.878623 2.070819 4.550146 3.630995 3.861467 4.238489 5.338273 4.832210 4.070834 3.824384 3.411684 4.172128 3.930468 5.000961 0.979171 0.000000 5.452662 3.793895 5.352525 4.608472 3.981787 2.997910 2.131963 4.192321 3.477136 4.452675 4.943795 5.837714 5.399766 5.062491 4.992399 4.222331 3.735585 3.862425 4.484337 0.981698 1.531513 0.000000 2.706492 4.117658 3.190413 4.479618 4.138427 5.671820 5.923927 4.998258 6.538768 4.545406 5.139489 2.780235 3.226452 4.520536 3.767352 4.758935 6.050719 5.532644 6.860144 6.317074 5.476316 6.379667 0.000000 3.036895 4.536487 3.303158 4.243214 3.790241 5.197940 5.582449 4.892571 5.996245 5.034438 5.729762 3.172488 3.726527 4.194549 3.608805 4.368679 6.145775 5.766534 6.995862 6.214892 5.467989 6.230199 0.978868 0.000000 3.158609 3.489659 2.269414 3.737965 3.545803 5.761284 5.895261 4.191608 6.648021 3.777696 4.436282 1.797015 2.290866 5.039737 4.277590 5.118095 5.220920 4.696423 5.985600 6.077265 5.235576 6.025304 0.983902 1.556966 0.000000 4.269075 7.001512 6.555471 6.686675 5.852328 4.283438 5.133982 7.329781 4.631496 7.816263 8.462023 6.696955 7.071852 2.726026 3.098600 3.107387 8.496659 8.309652 9.448659 6.593013 6.199937 6.864122 4.478159 3.752856 5.196201 0.000000 3.587870 6.391795 6.370400 6.527896 5.649336 3.620053 4.401961 7.062612 4.055067 7.263495 7.852714 6.481795 6.726581 1.739856 2.190440 2.209055 8.047090 7.813655 9.009555 5.808176 5.401968 6.174742 4.334713 3.735385 5.012872 0.989085 0.000000 4.360761 7.447582 7.008036 7.340120 6.553538 5.127150 5.932248 7.995657 5.508673 8.243900 8.836958 7.032417 7.425659 3.158756 3.405116 3.752906 9.156920 8.895301 10.104541 7.312939 6.848499 7.638524 4.565288 3.941254 5.399755 0.965081 1.553577 0.000000 4.010819 3.801637 3.305300 2.783204 1.819684 2.780237 3.019567 3.202764 3.509297 4.471249 5.322362 3.881940 4.043157 3.789297 3.619828 3.202096 4.310087 4.325545 5.249409 3.734654 3.348012 3.478168 3.707579 3.192286 3.513841 4.283620 3.955281 5.049519 0.000000 3.833574 4.330535 3.397569 3.159453 2.293714 3.227694 3.676883 3.780012 3.916821 4.981144 5.827372 3.879554 4.227951 3.619602 3.446762 3.228933 5.082526 5.034213 6.006598 4.580890 4.129441 4.417432 3.167896 2.469058 3.159836 3.560105 3.393570 4.281082 0.981923 0.000000 4.176383 4.284327 4.255491 3.623329 2.646927 1.831488 2.195381 3.935918 2.531052 5.054400 5.835957 4.800995 4.876196 3.319438 3.372746 2.563736 4.818749 4.876460 5.758417 3.269504 3.059607 3.122835 4.386458 3.843744 4.321988 4.065626 3.634558 4.911287 0.978712 1.565451 0.000000 6.377877 4.163556 4.753990 3.512163 3.105408 3.917394 3.365136 3.021034 4.290468 4.538767 5.221266 5.468341 5.176660 6.158247 6.062989 5.302122 2.782008 3.339570 3.446305 2.792714 3.078881 1.822881 6.562777 6.323677 6.035619 7.387984 6.894570 8.218952 3.376495 4.340629 3.323759 0.000000 6.306827 3.589795 4.183090 3.075240 2.890990 4.575962 4.009503 2.376158 5.076087 3.794608 4.481634 4.863559 4.498425 6.515205 6.276103 5.740259 1.806406 2.419169 2.485926 3.202200 3.254434 2.298371 6.312609 6.188473 5.670651 7.744972 7.257782 8.520438 3.556035 4.490754 3.742705 0.979999 0.000000 5.983518 4.199664 4.300752 2.959276 2.392439 3.449566 3.121639 2.726000 3.846325 4.644462 5.432526 5.075651 4.940691 5.647020 5.586241 4.801413 3.096399 3.600887 3.868263 3.046969 3.203087 2.198464 5.962600 5.616808 5.490774 6.602414 6.188732 7.449818 2.570542 3.499251 2.557722 0.966503 1.534924 0.000000 4.069772 5.561854 4.152744 4.347919 3.703010 4.516495 5.151295 5.139435 5.107549 6.152823 6.952300 4.408896 4.999643 3.952710 3.784214 3.954834 6.608667 6.473577 7.496003 6.213215 5.690015 6.155608 2.784071 1.810688 3.183735 2.716267 2.992356 3.197758 2.767867 1.786677 3.192452 6.114459 6.223350 5.250140 0.000000 4.011176 6.063964 5.032215 5.197238 4.462558 4.315868 5.061564 5.936682 4.833049 6.752298 7.498756 5.237156 5.747017 3.388465 3.387921 3.515199 7.300530 7.146095 8.219123 6.308558 5.826529 6.373193 3.282397 2.377915 3.859223 1.734968 2.134813 2.256912 3.207837 2.285027 3.360886 6.546290 6.760156 5.694702 0.988606 0.000000 5.012939 6.290646 4.474036 4.519176 3.984705 5.174018 5.848374 5.404630 5.662074 6.801488 7.642427 4.810720 5.515057 4.818759 4.722338 4.783604 7.029460 6.982864 7.871880 6.949419 6.483876 6.800834 3.439183 2.475361 3.758883 3.202049 3.686126 3.647803 3.344137 2.399931 3.793178 6.550576 6.664222 5.638350 0.964947 1.566423 0.000000 2.755543 1.713829 3.690008 4.069688 3.480399 3.618051 3.228134 3.917412 4.557022 2.694292 3.196510 3.725076 3.245421 3.807743 3.181878 3.459082 3.916332 3.385792 4.807118 2.796091 1.851119 3.006865 3.768611 3.942758 3.481704 5.585676 4.880010 6.092126 2.792881 3.320577 2.994388 3.847816 3.675888 3.692203 4.628870 4.914463 5.468639 0.000000 1.804512 2.265953 4.044385 4.692601 4.081440 3.846477 3.614982 4.673494 4.804945 3.211211 3.592128 3.900009 3.501807 3.290490 2.505159 3.189735 4.814284 4.213458 5.692678 3.455193 2.506781 3.830364 3.306065 3.569972 3.238487 5.124302 4.385460 5.508058 3.167543 3.440803 3.343371 4.771597 4.640168 4.535376 4.425561 4.596621 5.335005 0.980175 0.000000 0.964721 4.268060 5.488228 6.579902 6.015977 5.452134 5.497081 6.756726 6.334287 4.996929 5.142874 5.010937 4.817081 3.446926 2.508717 4.008589 7.093134 6.386084 7.927330 5.677758 4.789617 6.206992 3.189813 3.685660 3.678779 4.898291 4.235095 4.829679 4.964507 4.774983 5.133541 7.209301 7.089819 6.871783 4.867455 4.772324 5.785670 3.453493 2.479289 0.000000 2.966242 2.220297 3.205714 3.353524 2.641269 3.161314 2.956554 3.369491 4.091227 3.083718 3.787037 3.438729 3.187739 3.625703 3.115112 3.176408 3.785574 3.438912 4.735499 2.939838 2.166024 2.947593 3.440299 3.398204 3.147318 5.022424 4.421213 5.615348 1.816709 2.383387 2.142165 3.459997 3.375716 3.081954 3.831221 4.186687 4.620032 0.983999 1.543786 3.819161 0.000000 0.991466 3.736787 4.153931 5.239013 4.694717 4.921729 5.082897 5.557274 5.829873 4.427575 4.844637 3.766377 3.793545 3.326809 2.410968 3.702529 6.220977 5.612570 7.087341 5.426135 4.542381 5.736722 1.720794 2.151050 2.252136 4.180406 3.690522 4.255971 3.762063 3.438087 4.134177 6.392905 6.248020 5.914624 3.462192 3.573087 4.354546 2.947591 2.144418 1.569737 2.943914 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:-1.8103,-.8923,2.2293;1.9458,-.6623,1.7397;1.6117,-2.3541,-.8627;2.0254,-1.0414,-2.0781;1.2912,-.4371,-1.8496;-1.2287,2.8364,-.3962;-.4367,3.0721,.1429;2.7922,-.685,-1.5895;-1.4857,3.6343,-.8739;2.7501,-1.2398,1.7214;3.0637,-1.3028,2.6316;1.432,-2.9562,-.108;1.902,-2.5293,.6327;-3.0939,1.3084,1.0534;-2.6163,.5664,1.476;-2.4162,1.8373,.5864;4.0059,.028,-.3597;3.7018,-.4274,.4575;4.9614,-.0956,-.4081;1.0628,3.0263,1.1018;.8761,2.1243,1.4338;1.6742,2.8583,.3523;-1.3029,-2.7841,.3616;-1.6635,-2.3432,-.4345;-.331,-2.8218,.2131;-4.4692,.0928,-.9621;-4.0232,.5432,-.2028;-5.1346,-.4808,-.5627;-.2031,.3857,-1.216;-.9543,-.2043,-1.4436;-.5845,1.2818,-1.1192;2.5819,2.2925,-1.1238;3.1382,1.5404,-.8319;1.8555,1.875,-1.6056;-2.3035,-1.324,-1.7873;-3.142,-.8549,-1.5542;-2.4108,-1.6484,-2.6897;.5545,.3017,1.4708;-.2342,-.0704,1.9183;-2.0601,-1.2859,3.0739;.3289,.2407,.515;-1.6575,-1.6423,1.5991; 0.4006048 0.2691227 0.2237567 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= 6.52D-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= 868 868 868 868 868 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75519244727 -1070.78096600379 -0.025773556526 -1070.78106782000 -0.000101816210 -1070.78108565042 -0.000017830420 -1070.78109523468 -0.000009584257 -1070.78109531608 -0.000000081403 -1070.78109533183 -0.000000015747 -1070.78109533234 -0.000000000512 -1070.78109533 8 1.066994840770e+03 -5.132030229272e+03 1.693668116577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91053 1.92069 1.94229 1.95881 1.98295 2.01801 2.04296 2.05677 2.06974 2.07785 2.08931 2.09309 2.12218 2.14094 2.16602 2.18468 2.19432 2.21315 2.22327 2.24105 2.25025 2.25873 2.28144 2.28388 2.30137 2.32291 2.33500 2.34653 2.35714 2.36609 2.40154 2.42649 2.68841 2.70580 2.71843 2.72849 2.73652 2.74395 2.75813 2.76254 2.77850 2.79031 2.81157 2.81788 2.82573 2.83852 2.84011 2.85383 2.86667 2.87628 2.89167 2.90038 2.90894 2.93402 2.97222 3.00518 3.01791 3.05268 3.07006 3.10147 3.11422 3.14131 3.16315 3.16902 3.17480 3.17786 3.18539 3.18971 3.20947 3.22086 3.23210 3.24201 3.26165 3.26602 3.27775 3.28524 3.29094 3.29655 3.30782 3.31783 3.32698 3.32874 3.33314 3.33494 3.34795 3.35204 3.36442 3.37364 3.38010 3.39544 3.40186 3.41253 3.42217 3.42412 3.42570 3.43194 3.43844 3.44225 3.45587 3.45973 3.46513 3.46993 3.47107 3.48022 3.48547 3.48917 3.49183 3.49992 3.50631 3.51692 3.51961 3.52856 3.54009 3.54305 3.55386 3.55710 3.56057 3.57258 3.58266 3.59343 3.59832 3.60319 3.61746 3.61830 3.63026 3.64011 3.64581 3.67220 3.70029 3.71755 3.82624 3.82898 3.83764 3.85181 3.85465 3.86967 3.90663 3.94210 3.95646 3.97790 3.98601 3.99958 4.00503 4.01511 4.01905 4.03636 4.04818 4.05263 4.06753 4.07600 4.11281 4.11743 4.12488 4.13830 4.14203 4.15024 4.16165 4.16732 4.18066 4.18590 4.19012 4.20084 4.20918 4.21345 4.22623 4.23687 4.24708 4.25967 4.27012 4.28334 4.29162 4.30409 4.30855 4.34069 4.34892 4.36325 4.36997 4.39985 4.40677 4.41452 4.42637 4.42899 4.44255 4.44613 4.45700 4.50917 4.64364 4.64604 4.64658 4.65067 4.65679 4.65986 4.69226 4.72206 4.73592 4.75246 4.76674 4.77275 4.80015 4.81365 4.83499 4.85552 4.85990 4.86793 4.87272 4.87920 4.88963 4.90131 4.90751 4.91379 4.92400 4.93372 4.93739 4.95977 5.02386 5.03327 5.05089 5.05474 5.05783 5.06408 5.07877 5.14173 5.15424 5.16452 5.16884 5.17000 5.17625 5.18222 5.19296 5.19540 5.21345 5.21947 5.23444 5.24382 5.24764 5.25496 5.26472 5.26567 5.27063 5.27928 5.28154 5.29106 5.29562 5.29904 5.30164 5.31075 5.31618 5.32001 5.33539 5.33786 5.35236 5.35570 5.35699 5.36725 5.37112 5.38403 5.38678 5.38856 5.39634 5.40730 5.41510 5.41767 5.42054 5.42240 5.43001 5.43226 5.44291 5.44856 5.45370 5.46078 5.47171 5.47441 5.48051 5.48673 5.49079 5.50450 5.50772 5.51840 5.52991 5.54107 5.54758 5.55347 5.55535 5.56583 5.57430 5.57999 5.58400 5.58773 5.58845 5.59465 5.59602 5.60762 5.61323 5.62268 5.62732 5.62938 5.63109 5.64757 5.65067 5.66227 5.67690 5.69589 5.70128 5.70576 5.72432 5.73748 5.74065 5.75653 5.76451 5.77551 5.78108 5.78993 5.79797 5.82001 5.84041 5.86366 5.86970 5.88103 5.89444 5.91369 5.92236 5.92925 5.95927 5.96748 5.99654 6.01019 6.93387 6.95163 6.95707 6.96185 6.97111 6.97938 6.98643 6.98926 6.99879 7.00422 7.01164 7.02176 7.02470 7.03191 7.03575 7.04967 7.05458 7.07062 7.07738 7.07944 7.08804 7.10078 7.10704 7.12204 7.13693 7.14537 7.15964 7.19780 14.36829 14.37522 14.37967 14.38145 14.38290 14.38598 14.38654 14.38708 14.39000 14.39159 14.39394 14.39545 14.40283 14.40468 14.40850 14.41026 14.41452 14.41970 14.42091 14.43268 14.43512 14.44047 14.44341 14.44587 14.45384 14.45571 14.45708 14.45944 14.46628 14.47871 14.48001 14.48473 14.48640 14.49325 14.49942 14.50715 14.51708 14.52353 14.53490 14.54527 14.56966 14.58870 14.66944 14.67346 14.67558 14.67893 14.68055 14.68343 14.68700 14.69524 14.69989 14.70874 14.71173 14.71987 14.72219 14.73033 15.05866 15.05940 15.06077 15.06246 15.06755 15.06904 15.07336 15.07595 15.08264 15.08710 15.09056 15.09361 15.09681 15.12017 50.01948 50.02411 50.02902 50.03647 50.04135 50.05034 50.05764 50.06483 50.07772 50.07902 50.08557 50.09605 50.12013 50.13709 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 -0.790026 0.497702 0.409476 -0.815028 0.411501 -0.737723 0.435072 0.391297 0.312584 -0.786245 0.313919 -0.785697 0.354810 -0.876996 0.436760 0.439827 -0.735498 0.430992 0.306855 -0.839764 0.399537 0.407803 -0.878624 0.436037 0.442318 -0.832108 0.516651 0.296737 -0.826508 0.471176 0.376910 -0.705894 0.419928 0.295080 -0.785753 0.490292 0.300237 -0.893986 0.435466 0.309899 0.475202 0.475786 -0.00000 -0.0415 -0.3967 2.1132 2.1506 -78.8431 -124.2297 -85.5433 1.6604 14.6740 -14.5534 17.3623 -28.0243 10.6620 1.6604 14.6740 -14.5534 101.8059 70.4408 54.0782 -59.0786 -79.1427 32.0749 -23.2305 -44.2071 -29.3172 -12.2153 -2506.2861 -2309.3306 -896.2690 157.4369 61.4179 -152.1617 -132.4755 127.6652 -92.7807 -1018.4636 -698.6655 -501.5825 -30.9880 88.5673 44.6482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF226 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7810953 RMSD=6.556e-09 Dipole=-0.1315075,0.0386591,0.8349165 Quadrupole=-18.0582053,10.284042,7.7741633,10.2217296,-13.2209563,-6.6319616 PG=C01 [X(H28O14)] 0 -0.2000294428 1.9193576861 2.3021418018 0 -1.2642426658 -1.6725227157 1.6968110473 0 -2.7726045489 -0.6927117368 -0.8548725918 0 -1.6925453733 -1.4832052055 -2.1119296523 0 -0.8723075501 -1.0057180019 -1.87580466 0 3.078882901 0.2027009963 -0.4247616642 0 3.0380866349 -0.6409748956 0.0851802352 0 -1.6118326335 -2.3422176723 -1.6544655907 0 3.9109834176 0.1909766034 -0.9130057356 0 -2.0805267453 -2.2324122516 1.668185643 0 -2.2355916623 -2.5382647225 2.5699756447 0 -3.2690597333 -0.3465982752 -0.0814980007 0 -3.0184321956 -0.9594803857 0.635028697 0 2.2917267614 2.4224797015 1.1141242836 0 1.4366732598 2.2098014579 1.5394047764 0 2.5537029365 1.6226523896 0.6152034567 0 -1.3387153087 -3.7686085662 -0.4777973156 0 -1.654266422 -3.3574900356 0.3583827684 0 -1.7797739466 -4.6233665658 -0.5514371639 0 2.4973614342 -2.0693994297 1.0002403575 0 1.7161925318 -1.6000555848 1.3583856155 0 2.1231140819 -2.5606136487 0.2371025027 0 -2.1735519168 2.1497096168 0.4644130381 0 -1.6457744217 2.3677261027 -0.330635695 0 -2.5406165152 1.2540014715 0.2882496213 0 1.5914715453 4.1989631782 -0.8313743187 0 1.8726824009 3.6000385803 -0.0961884448 0 1.282481955 5.0047812399 -0.3994431044 0 0.4161773384 0.0978840386 -1.2176862804 0 0.1135001091 1.012125647 -1.4093155562 0 1.38962806 0.1493752856 -1.1303981337 0 1.2655594323 -3.1698542699 -1.2516282969 0 0.3727533484 -3.4484575287 -0.9589237363 0 1.1137157894 -2.3283260291 -1.7020734695 0 -0.4857358263 2.672224182 -1.6871695775 0 0.2427395889 3.293284611 -1.4402923533 0 -0.7650152667 2.9151042608 -2.5783123972 0 0.1114868705 -0.6815069906 1.4468769666 0 0.0344588897 0.1701427561 1.9259417018 0 -0.4755690337 2.2575970154 3.1625830355 0 0.1195010489 -0.4147236484 0.4997672479 0 -0.9647169083 2.0522225107 1.6852104524