Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF116 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2079,1.9361,2.5209;-3.7506,.4918,.088;.4424,-2.396,-1.7781;-1.7133,-.4272,-2.9415;-1.9275,-.0379,-3.795;.0271,.9752,-1.4748;.6072,.2229,-1.2121;-1.0715,.1855,-2.5107;.6335,1.7251,-1.6772;-3.7361,1.1911,.7754;-4.0184,.7384,1.5767;-.2855,-2.8298,-2.2525;-.7728,-2.0854,-2.643;1.3937,-1.2094,-.6191;.8198,-1.329,.1645;2.2757,-.9861,-.2442;-.3886,-1.3941,1.5603;-.9991,-1.9808,1.0562;-.7019,-.4769,1.4018;1.95,-.7846,2.9528;2.0288,-1.2247,3.8042;1.1526,-1.1573,2.5345;3.6739,-.456,.6946;3.5398,.5073,.6047;3.2563,-.6596,1.5483;-3.6138,-.8266,-1.0675;-2.9849,-.631,-1.8004;-4.4363,-1.0863,-1.494;-1.0236,1.2264,1.0319;-2.0034,1.2879,.9756;-.6969,1.2179,.1055;-2.0062,-2.9248,-.0174;-2.6497,-2.2538,-.3091;-1.4049,-3.0015,-.7842;2.988,2.2625,.5478;3.6662,2.8632,.8737;2.318,2.2008,1.2771;1.7817,3.0153,-1.7792;1.2756,3.8086,-1.5791;1.4754,1.0433,2.8041;2.2517,2.8092,-.9421;.3608,1.789,2.0581; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520727/Gau-2787572.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520727/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF116/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 CONF116 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 7 9 10 10 12 12 14 14 15 16 17 17 17 18 19 20 20 20 20 23 23 24 26 26 26 29 29 29 32 32 35 35 35 38 38 37 40 42 10 26 12 14 5 8 13 27 7 8 9 31 14 38 11 30 13 34 15 16 17 23 18 19 22 32 29 21 22 25 40 24 25 35 27 28 33 30 31 42 33 34 36 37 41 39 41 1.688 0.9741 0.9764 0.9807 1.7584 0.9711 1.9121 0.9622 0.9863 1.9296 1.7207 0.9857 1.704 0.9854 1.7551 1.7383 1.7301 0.9626 1.747 0.9716 1.8543 0.9785 0.984 1.8474 1.7655 0.9854 0.982 1.8386 1.7487 1.7724 0.9616 0.9745 1.9221 1.8944 0.9767 0.972 1.8407 0.9853 0.9623 1.8819 0.9833 0.9823 1.8128 0.9744 0.9775 0.9628 0.9923 1.7496 0.962 0.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 37 37 40 12 5 5 5 8 8 13 7 7 7 8 8 9 2 2 11 3 3 13 4 3 3 3 7 7 15 15 15 15 18 18 19 21 21 21 22 22 25 17 16 16 24 20 2 2 2 27 27 28 19 19 19 30 30 31 18 18 33 24 24 24 36 36 37 9 9 39 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 22 23 23 23 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 40 42 42 14 8 13 27 13 27 27 8 9 31 9 31 31 11 30 30 13 34 34 12 7 15 16 15 16 16 18 19 22 19 22 22 22 25 40 25 40 40 20 24 25 25 23 27 28 33 28 33 33 30 31 42 31 42 42 33 34 34 36 37 41 37 41 41 39 41 41 100.2171 104.1748 103.7681 161.1186 106.3125 126.3971 118.1451 98.5748 105.3543 98.9657 100.8207 105.8643 96.2168 128.6553 110.2135 109.4818 104.1101 97.7267 102.7997 103.3025 96.1451 94.9617 164.7931 94.5558 96.7631 144.8526 96.2264 110.3982 104.3753 92.2767 93.0862 81.2265 106.0192 150.1119 103.4526 105.7846 128.3936 122.1088 105.5096 97.4828 92.8764 164.2759 97.9599 93.6606 103.2043 161.3383 112.9296 115.2853 110.0988 105.6339 97.0843 114.3189 104.6484 97.3651 92.3775 106.1418 140.7061 106.4094 101.0928 99.7718 103.0303 111.9282 96.9167 116.7723 105.4088 112.9291 111.168 104.6894 96.3686 104.3368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 6 4 6 14 14 17 17 23 4 10 6 26 12 1 1 35 1 10 6 4 6 14 14 17 17 23 4 10 6 26 12 1 1 35 1 2 7 8 9 15 16 18 19 24 27 30 31 33 34 37 40 41 42 2 7 8 9 15 16 18 19 24 27 30 31 33 34 37 40 41 42 26 14 6 38 17 23 32 29 35 26 29 29 32 32 35 20 38 29 26 14 6 38 17 23 32 29 35 26 29 29 32 32 35 20 38 29 6 1 2 1 1 1 2 4 2 1 4 2 1 1 3 2 2 16 6 1 2 1 1 1 2 4 2 1 4 2 1 1 3 2 2 16 -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 -2 176.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7199 173.6774 171.3624 177.7321 169.3626 178.2078 179.1001 170.7234 175.0453 174.2699 182.9224 174.8591 172.9331 176.0895 172.7418 174.7675 167.9642 174.9036 170.5284 168.1942 177.9324 173.1762 175.9387 172.9438 188.706 175.8252 187.1686 184.8784 170.8641 189.8697 173.0562 183.9129 169.4401 184.3518 178.3574 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 37 37 37 42 42 42 37 37 37 40 40 40 40 40 40 42 42 42 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 13 13 13 8 8 8 9 9 9 31 31 31 7 7 7 8 8 8 9 9 9 7 7 8 8 31 31 11 11 11 30 30 30 14 14 12 12 12 5 8 27 2 2 2 11 11 11 3 34 3 3 13 13 3 3 3 7 7 7 16 16 16 3 3 7 7 15 15 15 15 15 18 18 18 22 22 22 15 15 19 19 22 22 15 18 19 21 25 40 21 22 40 16 16 16 25 25 25 16 24 2 2 27 27 28 28 24 24 36 36 37 37 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 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 26 26 26 26 26 26 12 12 14 14 14 13 13 13 29 29 29 29 29 29 13 13 32 32 32 32 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 22 22 22 22 22 22 25 25 25 35 35 35 35 35 35 25 25 32 32 32 32 32 32 38 38 38 38 38 38 21 22 25 21 22 25 19 30 31 19 30 31 24 36 41 24 36 41 7 9 31 7 9 31 7 9 31 2 28 33 2 28 33 2 28 33 3 15 16 3 15 16 3 15 16 19 30 42 19 30 42 19 30 42 39 41 39 41 39 41 27 28 33 27 28 33 13 34 7 15 16 12 12 12 19 31 42 19 31 42 4 4 18 33 18 33 18 19 22 18 19 22 18 19 22 24 25 24 25 24 25 30 31 42 30 31 42 30 31 42 33 34 33 34 33 34 20 20 20 17 17 17 23 23 23 36 37 41 36 37 41 20 20 18 34 18 34 18 34 9 39 9 39 9 39 140.2199 -106.0358 -0.4443 -114.5375 -0.7931 104.7984 100.9613 -144.1874 3.5459 -1.0045 113.8467 -98.42 9.6508 -104.566 130.6079 -96.8991 148.8841 24.058 -133.716 -13.5514 127.3671 -1.118 119.0467 -100.0349 98.5233 -141.3121 -0.3936 -93.9873 36.4984 153.1305 25.6042 156.09 -87.278 126.127 -103.3873 13.2448 4.4124 -92.5585 160.3859 -132.9513 130.0778 23.0221 115.17 18.1992 -88.8565 -25.9204 -132.2208 67.0436 76.8195 -29.4809 169.7834 -134.1391 119.5605 -41.1751 -151.286 -45.5253 89.1629 -165.0764 -51.0282 54.7325 -154.6081 82.4919 -48.5772 -50.4073 -173.3073 55.6237 50.5695 -46.0251 -48.6818 48.1533 175.219 166.7464 49.0977 -58.0528 -55.5676 44.9353 -165.7442 50.1697 150.6727 -60.0068 -49.7561 47.7677 6.752 109.0297 -96.8032 5.4745 -2.8026 -108.8671 147.6841 91.9923 -14.0722 -117.521 -156.0785 97.857 -5.5918 144.308 -112.3611 3.5683 106.8992 -95.7164 7.6146 130.1551 21.2854 -85.2652 38.2947 -70.575 -177.1256 -149.0394 102.0909 -4.4597 -100.9473 3.8546 -8.1837 96.6182 -169.3156 -64.5138 73.1385 152.3105 -17.9557 146.3213 -75.2412 19.8634 175.3563 49.8999 -48.6844 -170.8366 80.3245 -35.6997 94.8737 -13.9652 -129.9894 -43.9986 55.0656 -27.7148 -128.7336 88.4095 -12.6093 -162.1903 96.7909 54.2089 160.2065 -173.2259 -67.2283 -54.0351 51.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1295.0964062659 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= 1.19D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00151 0.00252 0.00288 0.00352 0.00382 0.00419 0.00432 0.00529 0.00565 0.00619 0.00707 0.00718 0.00832 0.00895 0.01085 0.01167 0.01220 0.01374 0.01393 0.01535 0.01834 0.01859 0.02090 0.02196 0.02325 0.02375 0.02516 0.02658 0.02795 0.03016 0.03073 0.03309 0.03614 0.03730 0.03810 0.03871 0.03986 0.04057 0.04178 0.04222 0.04300 0.04455 0.04513 0.04550 0.04621 0.04668 0.04846 0.04938 0.04973 0.04981 0.05100 0.05186 0.05284 0.05345 0.05460 0.05543 0.05680 0.05739 0.05799 0.05868 0.05920 0.06032 0.06086 0.06160 0.06236 0.06312 0.06471 0.06547 0.06602 0.06674 0.06744 0.06804 0.06855 0.06958 0.07044 0.07119 0.07227 0.07348 0.07569 0.07620 0.08008 0.08158 0.08353 0.08597 0.08957 0.10096 0.10306 0.11717 0.12687 0.13786 0.15756 0.34838 0.36089 0.38249 0.39141 0.41678 0.42168 0.43798 0.44069 0.45887 0.46503 0.47571 0.48243 0.48620 0.48806 0.49320 0.49737 0.50093 0.51103 0.51218 0.51556 0.51602 0.52576 0.54903 0.54966 0.54991 0.55044 0.55103 0.55864 -3.07916037e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3.27385 1.84795 1.84962 1.85784 3.36812 1.84395 3.53380 1.82348 1.86364 3.54256 3.34096 1.86104 3.29653 1.85828 3.36630 3.36965 3.37098 1.82382 3.38323 1.84681 3.51610 1.85429 1.85566 3.48076 3.45534 1.86112 1.85809 3.41233 3.37582 3.39890 1.82328 1.85217 3.52508 3.52779 1.84920 1.84631 3.50821 1.86193 1.82439 3.51448 1.85677 1.85877 3.43323 1.84904 1.85329 1.82440 1.87254 3.34792 1.82403 1.85998 1.77443 1.86388 1.82240 2.85625 1.85791 2.13927 2.10463 1.67685 1.91456 1.72095 1.81104 1.84914 1.69682 2.29080 1.84136 1.88535 1.83490 1.71708 1.91926 1.81481 1.69129 1.65013 2.92557 1.55767 1.72993 2.57576 1.69593 1.90456 1.82482 1.63310 1.64983 1.39389 1.84917 2.55468 1.87489 1.85643 2.26591 2.11023 1.92018 1.66557 1.55019 2.82080 1.73432 1.59253 1.81470 2.88821 1.92416 2.00243 1.96671 1.84655 1.69469 1.99844 1.84707 1.70566 1.49870 1.85556 2.48803 1.86970 1.77582 1.72778 1.80411 1.98464 1.63641 2.04309 1.84738 1.98485 1.92370 1.92371 1.70623 1.83503 3.02221 3.10074 3.03954 3.00932 3.13442 2.92433 3.11621 3.10274 2.96797 3.01525 3.03197 3.22884 3.04521 3.00770 3.03633 3.03330 3.06844 2.97800 3.11392 2.96733 2.88737 3.08563 2.98496 3.03114 3.00678 3.29128 3.07389 3.26323 3.20293 2.97467 3.31204 3.01230 3.21378 2.99554 3.24689 3.15635 2.36609 -1.95524 -0.03724 -2.01784 -0.05598 1.86202 1.85724 -2.51232 0.17330 0.02786 1.94149 -1.65608 0.16145 -1.84414 2.23684 -1.72581 2.55179 0.34958 -2.25956 -0.07009 2.28365 -0.06027 2.12919 -1.80026 1.65919 -2.43454 -0.08080 -1.69399 0.54387 2.58545 0.49428 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0.00003 -0.00042 -0.00001 -0.00008 -0.00053 -0.00011 -0.00056 0.00165 -0.00037 -0.00076 0.00146 -0.00057 0.00005 -0.00013 0.00033 -0.00002 -0.00019 0.00027 0.00118 0.00128 0.00121 0.00048 0.00059 0.00052 0.00043 0.00054 0.00047 -0.00021 -0.00064 -0.00081 0.00019 -0.00024 -0.00041 0.00025 -0.00018 -0.00035 -0.00014 0.00017 0.00036 -0.00067 -0.00036 -0.00017 -0.00060 -0.00029 -0.00010 0.00021 -0.00093 0.00069 -0.00005 -0.00118 0.00043 0.00015 -0.00098 0.00063 -0.00043 -0.00039 -0.00028 -0.00025 -0.00022 -0.00018 -0.00000 0.00012 0.00002 -0.00005 0.00008 -0.00003 0.00194 0.00222 -0.00195 -0.00211 -0.00165 -0.00162 -0.00144 -0.00142 0.00017 0.00013 -0.00171 -0.00001 -0.00004 -0.00188 0.00095 0.00162 -0.00062 -0.00030 -0.00030 0.00002 0.00027 0.00030 0.00048 -0.00005 -0.00002 0.00016 -0.00038 -0.00034 -0.00016 0.00003 -0.00007 -0.00024 -0.00034 -0.00007 -0.00016 0.00027 -0.00000 0.00053 -0.00073 -0.00100 -0.00046 0.00032 0.00006 0.00059 -0.00000 -0.00002 0.00018 0.00016 -0.00070 -0.00072 -0.00175 -0.00028 -0.00181 0.00077 0.00205 0.00197 -0.00102 -0.00246 -0.00198 0.00001 0.00011 0.00023 -0.00025 -0.00015 -0.00003 0.00210 0.00209 0.00003 0.00025 0.00001 0.00022 -0.00009 0.00013 0.00006 -0.00020 0.00033 0.00007 0.00014 -0.00011 3.27420 1.84793 1.84967 1.85789 3.36776 1.84397 3.53373 1.82348 1.86364 3.54225 3.34097 1.86105 3.29671 1.85832 3.36588 3.37011 3.37066 1.82383 3.38338 1.84685 3.51566 1.85428 1.85567 3.48084 3.45521 1.86111 1.85816 3.41249 3.37584 3.39805 1.82328 1.85216 3.52538 3.52854 1.84925 1.84628 3.50772 1.86193 1.82440 3.51411 1.85676 1.85883 3.43280 1.84906 1.85332 1.82441 1.87254 3.34771 1.82405 1.86002 1.77462 1.86380 1.82239 2.85643 1.85791 2.13868 2.10516 1.67693 1.91454 1.72088 1.81080 1.84913 1.69691 2.29132 1.84094 1.88533 1.83485 1.71697 1.91934 1.81450 1.69208 1.64970 2.92584 1.55739 1.72963 2.57646 1.69581 1.90430 1.82476 1.63398 1.64986 1.39388 1.84909 2.55504 1.87471 1.85649 2.26645 2.10930 1.92059 1.66510 1.55024 2.82102 1.73426 1.59280 1.81458 2.88810 1.92409 2.00214 1.96734 1.84655 1.69450 1.99833 1.84813 1.70539 1.49919 1.85566 2.48781 1.86912 1.77616 1.72754 1.80413 1.98476 1.63633 2.04336 1.84733 1.98467 1.92360 1.92350 1.70618 1.83504 3.02229 3.10045 3.03982 3.00990 3.13460 2.92448 3.11604 3.10296 2.96798 3.01515 3.03189 3.22879 3.04482 3.00756 3.03635 3.03366 3.06837 2.97811 3.11345 2.96737 2.88744 3.08552 2.98470 3.03086 3.00630 3.29106 3.07380 3.26314 3.20358 2.97506 3.31192 3.01250 3.21337 2.99485 3.24728 3.15552 2.36612 -1.95566 -0.03724 -2.01792 -0.05651 1.86191 1.85668 -2.51066 0.17293 0.02711 1.94294 -1.65665 0.16150 -1.84427 2.23717 -1.72583 2.55159 0.34985 -2.25838 -0.06881 2.28486 -0.05979 2.12978 -1.79973 1.65961 -2.43400 -0.08033 -1.69420 0.54323 2.58464 0.49447 2.73190 -1.50988 2.21053 -1.83522 0.20618 0.13833 -1.58960 2.82057 -2.36348 2.19177 0.31876 1.99268 0.26475 -1.60826 -0.42672 -2.31055 1.07902 1.41541 -0.46842 2.92115 -2.31538 2.08398 -0.80963 -2.69854 -0.80856 1.38959 -3.00362 -0.93463 0.95536 -2.93174 1.26590 -1.08565 -0.96900 -3.05455 0.87709 1.01422 -0.66894 -1.04738 0.64788 3.03370 2.94083 0.95221 -0.98566 -0.86953 0.89892 -2.65604 1.02621 2.79467 -0.76030 -0.90374 0.81228 0.14117 1.93493 -1.67738 0.11638 0.03934 -1.81203 2.59889 1.60113 -0.25024 -2.12251 -2.74522 1.68660 -0.18568 2.38273 -2.09088 0.07083 1.88041 -1.66656 0.14303 2.30570 0.39849 -1.46389 0.67221 -1.23500 -3.09738 -2.59275 1.78323 -0.07915 -1.82896 0.00477 -0.17990 1.65383 -3.04513 -1.21140 1.19657 2.61362 -0.40224 2.59102 -1.16315 0.42018 3.02467 0.68495 -0.97873 -3.00293 1.39488 -0.57843 1.67358 -0.21179 -2.18511 -0.62783 1.11705 -0.42824 -2.17979 1.55678 -0.19477 -2.81238 1.71926 0.93375 2.90220 -2.97492 -1.00647 -0.88121 1.08724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001502 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.348069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 7 9 10 10 12 12 14 14 15 16 17 17 17 18 19 20 20 20 20 23 23 24 26 26 26 29 29 29 32 32 35 35 35 38 38 37 40 42 10 26 12 14 5 8 13 27 7 8 9 31 14 38 11 30 13 34 15 16 17 23 18 19 22 32 29 21 22 25 40 24 25 35 27 28 33 30 31 42 33 34 36 37 41 39 41 1.7324 0.9779 0.9788 0.9831 1.7823 0.9758 1.87 0.9649 0.9862 1.8746 1.768 0.9848 1.7444 0.9834 1.7814 1.7831 1.7838 0.9651 1.7903 0.9773 1.8606 0.9812 0.982 1.8419 1.8285 0.9849 0.9833 1.8057 1.7864 1.7986 0.9648 0.9801 1.8654 1.8668 0.9786 0.977 1.8565 0.9853 0.9654 1.8598 0.9826 0.9836 1.8168 0.9785 0.9807 0.9654 0.9909 1.7716 0.9652 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 37 37 40 12 5 5 5 8 8 13 7 7 7 8 8 9 2 2 11 3 3 13 4 3 3 3 7 7 15 15 15 15 18 18 19 21 21 21 22 22 25 17 16 16 24 20 2 2 2 27 27 28 19 19 19 30 30 31 18 18 33 24 24 24 36 36 37 9 9 39 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 22 23 23 23 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 40 42 42 14 8 13 27 13 27 27 8 9 31 9 31 31 11 30 30 13 34 34 12 7 15 16 15 16 16 18 19 22 19 22 22 22 25 40 25 40 40 20 24 25 25 23 27 28 33 28 33 33 30 31 42 31 42 42 33 34 34 36 37 41 37 41 41 39 41 41 101.6674 106.7923 104.4156 163.6509 106.4504 122.5711 120.5864 96.0765 109.6964 98.6031 103.7652 105.9481 97.2206 131.2532 105.5023 108.0224 105.1321 98.3813 109.9653 103.9811 96.9038 94.5454 167.6227 89.248 99.1174 147.5803 97.1695 109.123 104.5542 93.5697 94.528 79.8637 105.9495 146.3726 107.4232 106.3654 129.8272 120.9075 110.0183 95.4302 88.8196 161.6199 99.3694 91.2452 103.9749 165.4823 110.246 114.7309 112.684 105.7997 97.0987 114.5024 105.8294 97.7273 85.8693 106.3155 142.5537 107.1258 101.7469 98.9948 103.368 113.7114 93.7595 117.0604 105.8472 113.7235 110.2202 110.2206 97.7598 105.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 6 4 6 14 14 17 17 23 4 10 6 26 12 1 1 35 1 10 6 4 6 14 14 17 17 23 4 10 6 26 12 1 1 35 2 7 8 9 15 16 18 19 24 27 30 31 33 34 37 40 41 42 2 7 8 9 15 16 18 19 24 27 30 31 33 34 37 40 41 26 14 6 38 17 23 32 29 35 26 29 29 32 32 35 20 38 29 26 14 6 38 17 23 32 29 35 26 29 29 32 32 35 20 38 6 1 2 1 1 1 2 4 2 1 4 2 1 1 3 2 2 16 6 1 2 1 1 1 2 4 2 1 4 2 1 1 3 2 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 -2 173.16 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6595 174.1527 172.4214 179.589 167.5515 178.5456 177.774 170.0522 172.7614 173.7192 184.9987 174.4775 172.3285 173.9688 173.7954 175.8087 170.6269 178.4144 170.0158 165.4339 176.7936 171.0257 173.6715 172.2758 188.5766 176.1209 186.9691 183.5141 170.436 189.766 172.592 184.1362 171.6317 186.033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 37 37 37 42 42 42 37 37 37 40 40 40 40 40 40 42 42 42 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 13 13 13 8 8 8 9 9 9 31 31 31 7 7 7 8 8 8 9 9 9 7 7 8 8 31 31 11 11 11 30 30 30 14 14 12 12 12 5 8 27 2 2 2 11 11 11 3 34 3 3 13 13 3 3 3 7 7 7 16 16 16 3 3 7 7 15 15 15 15 15 18 18 18 22 22 22 15 15 19 19 22 22 15 18 19 21 25 40 21 22 40 16 16 16 25 25 25 16 24 2 2 27 27 28 28 24 24 36 36 37 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 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 26 26 26 26 26 26 12 12 14 14 14 13 13 13 29 29 29 29 29 29 13 13 32 32 32 32 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 22 22 22 22 22 22 25 25 25 35 35 35 35 35 35 25 25 32 32 32 32 32 32 38 38 38 38 38 21 22 25 21 22 25 19 30 31 19 30 31 24 36 41 24 36 41 7 9 31 7 9 31 7 9 31 2 28 33 2 28 33 2 28 33 3 15 16 3 15 16 3 15 16 19 30 42 19 30 42 19 30 42 39 41 39 41 39 41 27 28 33 27 28 33 13 34 7 15 16 12 12 12 19 31 42 19 31 42 4 4 18 33 18 33 18 19 22 18 19 22 18 19 22 24 25 24 25 24 25 30 31 42 30 31 42 30 31 42 33 34 33 34 33 34 20 20 20 17 17 17 23 23 23 36 37 41 36 37 41 20 20 18 34 18 34 18 34 9 39 9 39 9 135.567 -112.0268 -2.1335 -115.6136 -3.2074 106.6859 106.4123 -143.9452 9.9293 1.5965 111.2391 -94.8864 9.2505 -105.6612 128.1615 -98.8817 146.2067 20.0294 -129.463 -4.0161 130.8433 -3.4534 121.9935 -103.1471 95.0643 -139.4888 -4.6294 -97.0587 31.1617 148.1354 28.3201 156.5405 -86.4858 126.6396 -105.1401 11.8337 7.9337 -91.087 161.5861 -135.3793 125.6 18.2732 114.2066 15.1859 -92.141 -24.4612 -132.3315 61.784 81.0995 -26.7709 167.3446 -132.6701 119.4596 -46.4249 -154.5904 -46.3046 79.6338 -172.0804 -53.5374 54.7484 -167.9759 72.5238 -62.2041 -55.5171 -175.0174 50.2547 57.9998 -38.4546 -59.899 37.2417 173.9127 168.5901 54.6401 -56.3928 -49.8304 51.4968 -152.0823 58.7979 160.125 -43.454 -51.8352 46.4474 8.1235 110.8804 -96.0899 6.667 2.2388 -103.8389 148.8777 91.7411 -14.3365 -121.6199 -157.2679 96.6544 -10.629 136.5187 -119.7945 4.072 107.7588 -95.4826 8.2041 132.0915 22.8318 -83.9053 38.5565 -70.7032 -177.4402 -148.5722 102.1681 -4.569 -104.7916 0.2746 -10.3179 94.7484 -174.4334 -69.3672 68.6586 149.7654 -22.943 148.4104 -66.7611 23.9614 173.3591 39.3858 -55.9638 -172.0557 79.9147 -33.1549 95.9035 -12.1261 -125.1956 -36.0924 63.8823 -24.5384 -124.9069 89.1964 -11.1721 -161.1324 98.4992 53.4964 166.2951 -170.4692 -57.6705 -50.498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0459631475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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6.640903 1.816786 2.664697 2.306658 5.582319 5.520051 5.728796 3.138680 3.753751 2.222422 4.310321 4.428621 1.546239 3.730944 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3935128 0.2378203 0.2308667 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= 488 487 488 488 488 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= 1.42D-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= 487 483 483 487 487 MxSgAt= 42 MxSgA2= 42. 1 -5.61696754e-01 1.85961999e+00 1.76984336e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000446091 0.001896606 0.001197791 -0.000048796 -0.002305556 -0.002557252 0.003373136 0.001783613 0.002138674 -0.000177801 -0.002880267 0.000445048 -0.000670933 0.000834908 -0.002571481 -0.000868226 0.000068550 -0.000465321 0.000995595 -0.000718578 -0.000123397 0.001384195 0.001529663 0.000592174 -0.000279588 -0.000138573 0.000055701 -0.000489267 0.002647382 0.000231387 -0.001524723 -0.000399872 0.003051287 -0.000560940 -0.003401666 -0.000342199 -0.002550587 0.003149874 -0.001843764 -0.000122154 -0.001793722 -0.002233542 -0.000841796 -0.000610182 0.002420276 0.000231571 0.000036459 -0.000421502 0.002142052 -0.001070964 0.000997603 -0.000240941 -0.000212283 0.000238846 -0.000583090 0.001681389 0.000220744 0.002912636 0.002819411 -0.001892815 0.000561642 -0.001309923 0.003078974 -0.003374312 -0.001522809 -0.001893773 0.002298904 -0.001288148 -0.001201700 0.000080619 0.003220438 -0.000695906 -0.001786691 -0.001063914 0.003422624 0.000610624 -0.000302306 0.003060695 0.001146641 -0.000034152 -0.001685002 -0.002838278 -0.000892719 -0.000952369 0.001063239 0.000792917 0.002374292 -0.000332794 0.000501207 -0.000181454 0.000280936 0.000285662 -0.001888161 -0.000490281 -0.001856922 0.001804808 -0.002846664 0.002305150 -0.000754172 0.001922500 -0.000873926 -0.002072835 0.000253545 -0.001311496 -0.001776627 0.002265356 0.001769599 0.000499466 -0.000182301 0.000143556 0.000508466 0.000684061 -0.000186788 -0.002854977 -0.001733628 0.003482907 -0.000284836 0.001255467 -0.003057316 0.001133850 0.001763492 -0.001141398 0.002571612 -0.003128509 -0.000575808 -0.001351235 0.003482907 0.001685637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74564649094 -1070.74564807617 -0.000001585233 -1070.74564807607 0.000000000102 -1070.74564809549 -0.000000019421 -1070.74564809580 -0.000000000313 -1070.74564809588 -0.000000000077 -1070.74564810 6 1.067086923817e+03 -5.104263937245e+03 1.679729691047e+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) PT24227.200S Tue Nov 5 05:11:51 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 -0.707391 0.405153 0.361962 -0.751885 0.350887 -0.890945 0.429482 0.407459 0.484110 -0.707888 0.303671 -0.696573 0.351499 -0.883529 0.402470 0.446445 -0.882591 0.461578 0.420718 -0.730614 0.352936 0.375925 -0.728541 0.383796 0.359224 -0.755815 0.422359 0.340497 -0.903613 0.464745 0.414877 -0.763823 0.375924 0.365832 -0.771337 0.337353 0.423161 -0.736016 0.312373 0.354969 0.420198 0.380954 -0.00000 -19.13165 -19.13125 -19.13089 -19.12922 -19.12362 -19.12334 -19.11814 -19.11809 -19.11619 -19.11543 -19.11539 -19.11464 -19.11405 -19.11337 -1.03046 -1.02654 -1.02117 -1.01920 -1.01597 -1.01276 -1.01001 -1.00809 -1.00451 -1.00074 -0.99627 -0.99550 -0.99295 -0.98484 -0.54877 -0.54683 -0.54118 -0.53768 -0.53680 -0.53553 -0.53181 -0.53107 -0.52543 -0.52404 -0.52110 -0.51945 -0.51857 -0.51622 -0.44223 -0.43610 -0.42831 -0.41893 -0.41618 -0.41292 -0.40414 -0.40136 -0.39638 -0.39201 -0.38682 -0.38142 -0.37759 -0.36636 -0.33351 -0.33042 -0.32845 -0.32626 -0.32424 -0.32300 -0.32201 -0.32054 -0.31881 -0.31722 -0.31704 -0.31637 -0.31373 -0.31168 -0.00005 0.02389 0.03747 0.04355 0.06155 0.06346 0.07180 0.07570 0.09286 0.09495 0.09975 0.10809 0.11007 0.11588 0.12268 0.12689 0.13309 0.13482 0.14051 0.14475 0.14881 0.15181 0.15847 0.16050 0.16856 0.17021 0.17889 0.18153 0.18405 0.18489 0.18913 0.19793 0.19910 0.20247 0.20775 0.21138 0.22393 0.22683 0.22836 0.23076 0.23843 0.23917 0.24169 0.24431 0.24778 0.25170 0.25490 0.25848 0.26241 0.26259 0.26784 0.27083 0.27455 0.27622 0.27716 0.28469 0.28621 0.29039 0.29133 0.29461 0.29670 0.30168 0.30599 0.31253 0.31887 0.32854 0.33975 0.35256 0.35466 0.37272 0.39359 0.40525 0.41474 0.43919 0.45150 0.45598 0.46581 0.47057 0.48194 0.49344 0.50144 0.51208 0.52046 0.52211 0.53047 0.53676 0.54239 0.54800 0.56071 0.56283 0.57187 0.57748 0.58425 0.58682 0.59175 0.59442 0.60145 0.60962 0.61289 0.62944 0.63380 0.64462 0.65334 0.65590 0.66065 0.66901 0.67059 0.68526 0.69219 0.70639 0.70986 0.72062 0.94293 0.94637 0.95345 0.96588 0.97084 0.97857 0.98622 0.99344 0.99915 1.00373 1.01284 1.01578 1.01864 1.02955 1.03261 1.03708 1.04808 1.04982 1.05200 1.05789 1.06018 1.06992 1.07722 1.08366 1.09286 1.09626 1.10305 1.10832 1.11194 1.11714 1.12302 1.12747 1.13750 1.14080 1.14776 1.15166 1.16729 1.17815 1.18395 1.19724 1.21186 1.22332 1.23210 1.25100 1.25978 1.27298 1.28585 1.28598 1.29310 1.29590 1.31215 1.31519 1.31941 1.32706 1.33941 1.34567 1.35688 1.35919 1.36915 1.37549 1.38568 1.38908 1.39446 1.40499 1.41618 1.42177 1.43219 1.44030 1.45031 1.45482 1.46735 1.47188 1.47539 1.48168 1.48797 1.50510 1.50868 1.51915 1.52884 1.54970 1.56364 1.57376 1.57964 1.58277 1.59523 1.59893 1.60997 1.62204 1.62414 1.63203 1.64401 1.64771 1.66187 1.67312 1.68054 1.69469 1.71472 1.72191 1.72347 1.73948 1.74320 1.75931 1.76300 1.77313 1.78562 1.79014 1.80321 1.82844 1.83748 1.85358 1.86474 1.89026 2.02112 2.02433 2.03786 2.04311 2.04531 2.05014 2.19795 2.23826 2.24988 2.26160 2.26900 2.28080 2.29900 2.31542 2.31798 2.33134 2.34824 2.36100 2.38107 2.38307 2.39930 2.41579 2.42251 2.42966 2.44320 2.45162 2.46568 2.50645 2.54815 2.55923 2.58203 2.58524 2.60254 2.61053 2.67060 2.68468 2.69685 2.70559 2.71036 2.71203 2.72553 2.73432 2.73515 2.76435 2.77365 2.77889 2.79692 2.81153 2.81980 2.83310 2.83603 2.84793 2.86173 2.87043 2.88423 2.91606 3.06956 3.07614 3.08081 3.08282 3.09060 3.09673 3.09875 3.10415 3.10927 3.11389 3.12087 3.12339 3.12707 3.13285 3.14239 3.14613 3.15080 3.15733 3.15978 3.16133 3.16570 3.16901 3.17587 3.18111 3.18400 3.19092 3.21649 3.22430 3.29830 3.30352 3.31161 3.32043 3.32312 3.33204 3.33880 3.34131 3.35341 3.36166 3.36997 3.37436 3.38152 3.40979 3.68567 3.69073 3.70187 3.71089 3.71606 3.72234 3.73335 3.74187 3.74458 3.76964 3.77510 3.78598 3.80532 3.83412 3.89980 3.90035 3.91690 3.92188 3.92790 3.92967 3.93236 3.93649 3.94921 3.95464 3.97413 3.98314 4.00652 4.02579 5.01023 5.01199 5.01778 5.02266 5.03737 5.04318 5.04776 5.06250 5.06949 5.07744 5.09068 5.10414 5.11980 5.14517 5.35920 5.39052 5.39438 5.40135 5.42992 5.43701 5.44517 5.46164 5.48994 5.49330 5.49768 5.52469 5.54061 5.57087 5.64729 5.66018 5.66495 5.66590 5.66917 5.68134 5.71156 5.72848 5.73867 5.75047 5.75597 5.76750 5.78862 5.79874 49.88012 49.88563 49.90801 49.91335 49.91451 49.92064 49.92970 49.93783 49.94397 49.94643 49.95850 49.96463 49.97300 50.00120 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 -0.730790 0.404815 0.372690 -0.741929 0.354387 -0.864546 0.408859 0.400018 0.477722 -0.726460 0.313357 -0.723785 0.361727 -0.868478 0.402519 0.439019 -0.854540 0.447971 0.405693 -0.739153 0.360451 0.378169 -0.746064 0.384053 0.370108 -0.730587 0.406317 0.338839 -0.882550 0.462189 0.406089 -0.758964 0.372199 0.360878 -0.757604 0.338526 0.413470 -0.740403 0.316214 0.364816 0.415152 0.389607 -0.00000 -8.48801166e-01 1.97990547e+00 2.02975101e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1574 5.0324 5.1591 7.5230 -71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248 22.0795 1.7724 -23.8519 -12.9167 3.3270 -16.6248 -75.6532 31.0128 57.2875 58.9899 90.4869 60.5197 -40.1524 -0.7630 28.0405 32.4665 -2557.2106 -1368.6489 -1617.8618 -26.8265 56.5871 -188.1932 -63.1052 -167.5634 -157.0741 -818.3022 -943.5995 -580.1608 -166.0085 191.2888 -43.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7456481 5.21E-9 1.97E-5 6.5150587,-14.1412797,7.6262209,8.6598952,15.5913572,-8.6934987 C01[X(H28O14)] -1.97764 2.197848 0.1370501 0.000001119 0.000002216 0.000022879 -0.000011322 -0.000023531 -0.000013314 -0.000015520 0.000049817 -0.000030365 -0.000018943 -0.000024406 -0.000015012 0.000010262 0.000021017 -0.000006076 -0.000011828 0.000012393 0.000014153 0.000002896 -0.000007005 -0.000004031 0.000028284 0.000009989 0.000009821 0.000003111 0.000022328 -0.000000891 -0.000003991 0.000006914 0.000010399 -0.000012669 -0.000018756 0.000002784 0.000047568 -0.000062358 0.000002452 -0.000034944 0.000030589 0.000022557 0.000042622 -0.000029211 -0.000013787 -0.000007602 0.000014736 -0.000008405 -0.000017904 0.000019991 0.000000646 0.000012930 -0.000045920 -0.000013590 0.000003144 0.000022429 0.000022434 -0.000005208 0.000012229 -0.000009410 0.000018546 -0.000055065 -0.000017457 -0.000005686 0.000010986 0.000008364 0.000003243 0.000018836 -0.000008521 0.000025941 -0.000025463 -0.000000494 -0.000001739 0.000023880 0.000014579 -0.000004395 0.000031725 -0.000006784 0.000008632 0.000001745 0.000021204 0.000008567 -0.000010530 -0.000002187 -0.000002974 -0.000007240 -0.000004393 -0.000003462 -0.000067927 0.000029199 0.000019882 0.000027324 -0.000004717 -0.000001527 0.000017068 0.000004385 0.000002200 -0.000005654 -0.000010331 -0.000011223 0.000002564 -0.000027498 -0.000003609 0.000001838 -0.000016566 0.000010510 -0.000026786 -0.000026809 -0.000004031 0.000013502 0.000009370 -0.000023143 0.000002802 0.000008771 -0.000014864 -0.000009550 0.000006236 -0.000014147 0.000009482 0.000005760 -0.000008766 0.000005470 0.000010140 0.000010121 0.000024678 0.000036180 -0.000020083 0.000002853 -0.000021679 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:1.2089,1.8143,2.4948;-3.847,.4557,.098;.4511,-2.2904,-1.7745;-1.8006,-.4268,-2.9196;-1.9991,-.1022,-3.8064;.0615,.9607,-1.5279;.6423,.2152,-1.251;-1.1416,.1977,-2.5347;.6608,1.7217,-1.6973;-3.8102,1.2378,.6926;-4.2367,.9529,1.5102;-.2769,-2.7261,-2.2566;-.8009,-1.9831,-2.6148;1.4393,-1.2356,-.5881;.8766,-1.3306,.2101;2.3226,-.9863,-.239;-.3663,-1.3723,1.5689;-.975,-1.9702,1.0769;-.6924,-.4595,1.4039;1.9781,-.8796,2.9258;2.0643,-1.2879,3.7957;1.1543,-1.2373,2.5332;3.7352,-.4091,.7684;3.6175,.5572,.669;3.2596,-.621,1.5952;-3.6984,-.9365,-1.005;-3.0996,-.7146,-1.7553;-4.5279,-1.2237,-1.4068;-1.0566,1.2485,.9735;-2.036,1.3087,.9212;-.7314,1.2232,.0456;-1.9886,-2.9567,-.0143;-2.6709,-2.3117,-.2898;-1.3876,-2.9956,-.7884;3.0707,2.3293,.5824;3.7183,2.953,.934;2.3868,2.221,1.2912;1.8551,3.0442,-1.7795;1.4182,3.8963,-1.6586;1.492,.9145,2.7524;2.3105,2.8653,-.9254;.3607,1.6781,2.0257; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF116 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2089,1.8143,2.4948;-3.847,.4557,.098;.4511,-2.2904,-1.7745;-1.8007,-.4268,-2.9196;-1.9991,-.1022,-3.8064;.0615,.9607,-1.5279;.6423,.2152,-1.251;-1.1416,.1977,-2.5347;.6608,1.7217,-1.6973;-3.8102,1.2378,.6926;-4.2367,.9529,1.5102;-.2769,-2.7261,-2.2566;-.8009,-1.9831,-2.6148;1.4393,-1.2356,-.5881;.8766,-1.3306,.2101;2.3226,-.9863,-.239;-.3663,-1.3723,1.5689;-.975,-1.9702,1.0769;-.6924,-.4595,1.4039;1.9781,-.8796,2.9258;2.0643,-1.2879,3.7957;1.1543,-1.2373,2.5332;3.7352,-.4091,.7684;3.6175,.5572,.669;3.2596,-.621,1.5952;-3.6984,-.9365,-1.005;-3.0996,-.7146,-1.7553;-4.5279,-1.2237,-1.4068;-1.0566,1.2485,.9735;-2.036,1.3087,.9212;-.7314,1.2232,.0456;-1.9886,-2.9567,-.0143;-2.6709,-2.3117,-.2898;-1.3876,-2.9956,-.7884;3.0707,2.3293,.5824;3.7183,2.953,.934;2.3868,2.221,1.2912;1.8551,3.0442,-1.7795;1.4182,3.8963,-1.6586;1.492,.9145,2.7524;2.3105,2.8653,-.9254;.3607,1.6781,2.0257; Optimization 14H2O CONF116 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/CONF116/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 7 9 10 10 12 12 14 14 15 16 17 17 17 18 19 20 20 20 20 23 23 24 26 26 26 29 29 29 32 32 35 35 35 38 38 37 40 42 10 26 12 14 5 8 13 27 7 8 9 31 14 38 11 30 13 34 15 16 17 23 18 19 22 32 29 21 22 25 40 24 25 35 27 28 33 30 31 42 33 34 36 37 41 39 41 1.7324 0.9779 0.9788 0.9831 1.7823 0.9758 1.87 0.9649 0.9862 1.8746 1.768 0.9848 1.7444 0.9834 1.7814 1.7831 1.7838 0.9651 1.7903 0.9773 1.8606 0.9812 0.982 1.8419 1.8285 0.9849 0.9833 1.8057 1.7864 1.7986 0.9648 0.9801 1.8654 1.8668 0.9786 0.977 1.8565 0.9853 0.9654 1.8598 0.9826 0.9836 1.8168 0.9785 0.9807 0.9654 0.9909 1.7716 0.9652 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 37 37 40 12 5 5 5 8 8 13 7 7 7 8 8 9 2 2 11 3 3 13 4 3 3 3 7 7 15 15 15 15 18 18 19 21 21 21 22 22 25 17 16 16 24 20 2 2 2 27 27 28 19 19 19 30 30 31 18 18 33 24 24 24 36 36 37 9 9 39 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 22 23 23 23 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 40 42 42 14 8 13 27 13 27 27 8 9 31 9 31 31 11 30 30 13 34 34 12 7 15 16 15 16 16 18 19 22 19 22 22 22 25 40 25 40 40 20 24 25 25 23 27 28 33 28 33 33 30 31 42 31 42 42 33 34 34 36 37 41 37 41 41 39 41 41 101.6674 106.7923 104.4156 163.6509 106.4504 122.5711 120.5864 96.0765 109.6964 98.6031 103.7652 105.9481 97.2206 131.2532 105.5023 108.0224 105.1321 98.3813 109.9653 103.9811 96.9038 94.5454 167.6227 89.248 99.1174 147.5803 97.1695 109.123 104.5542 93.5697 94.528 79.8637 105.9495 146.3726 107.4232 106.3654 129.8272 120.9075 110.0183 95.4302 88.8196 161.6199 99.3694 91.2452 103.9749 165.4823 110.246 114.7309 112.684 105.7997 97.0987 114.5024 105.8294 97.7273 85.8693 106.3155 142.5537 107.1258 101.7469 98.9948 103.368 113.7114 93.7595 117.0604 105.8472 113.7235 110.2202 110.2206 97.7598 105.1393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 6 4 6 14 14 17 17 23 4 10 6 26 12 1 1 35 1 10 6 4 6 14 14 17 17 23 4 10 6 26 12 1 1 35 1 2 7 8 9 15 16 18 19 24 27 30 31 33 34 37 40 41 42 2 7 8 9 15 16 18 19 24 27 30 31 33 34 37 40 41 42 26 14 6 38 17 23 32 29 35 26 29 29 32 32 35 20 38 29 26 14 6 38 17 23 32 29 35 26 29 29 32 32 35 20 38 29 6 1 2 1 1 1 2 4 2 1 4 2 1 1 3 2 2 16 6 1 2 1 1 1 2 4 2 1 4 2 1 1 3 2 2 16 -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 -2 173.16 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6595 174.1527 172.4214 179.589 167.5515 178.5456 177.774 170.0522 172.7614 173.7192 184.9987 174.4775 172.3285 173.9688 173.7954 175.8087 170.6269 178.4144 170.0158 165.4339 176.7936 171.0257 173.6715 172.2758 188.5766 176.1209 186.9691 183.5141 170.436 189.766 172.592 184.1362 171.6317 186.033 180.8453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 37 37 37 42 42 42 37 37 37 40 40 40 40 40 40 42 42 42 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 13 13 13 8 8 8 9 9 9 31 31 31 7 7 7 8 8 8 9 9 9 7 7 8 8 31 31 11 11 11 30 30 30 14 14 12 12 12 5 8 27 2 2 2 11 11 11 3 34 3 3 13 13 3 3 3 7 7 7 16 16 16 3 3 7 7 15 15 15 15 15 18 18 18 22 22 22 15 15 19 19 22 22 15 18 19 21 25 40 21 22 40 16 16 16 25 25 25 16 24 2 2 27 27 28 28 24 24 36 36 37 37 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 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 26 26 26 26 26 26 12 12 14 14 14 13 13 13 29 29 29 29 29 29 13 13 32 32 32 32 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 22 22 22 22 22 22 25 25 25 35 35 35 35 35 35 25 25 32 32 32 32 32 32 38 38 38 38 38 38 21 22 25 21 22 25 19 30 31 19 30 31 24 36 41 24 36 41 7 9 31 7 9 31 7 9 31 2 28 33 2 28 33 2 28 33 3 15 16 3 15 16 3 15 16 19 30 42 19 30 42 19 30 42 39 41 39 41 39 41 27 28 33 27 28 33 13 34 7 15 16 12 12 12 19 31 42 19 31 42 4 4 18 33 18 33 18 19 22 18 19 22 18 19 22 24 25 24 25 24 25 30 31 42 30 31 42 30 31 42 33 34 33 34 33 34 20 20 20 17 17 17 23 23 23 36 37 41 36 37 41 20 20 18 34 18 34 18 34 9 39 9 39 9 39 135.567 -112.0268 -2.1335 -115.6136 -3.2074 106.6859 106.4123 -143.9452 9.9293 1.5965 111.2391 -94.8864 9.2505 -105.6612 128.1615 -98.8817 146.2067 20.0294 -129.463 -4.0161 130.8433 -3.4534 121.9935 -103.1471 95.0643 -139.4888 -4.6294 -97.0587 31.1617 148.1354 28.3201 156.5405 -86.4858 126.6396 -105.1401 11.8337 7.9337 -91.087 161.5861 -135.3793 125.6 18.2732 114.2066 15.1859 -92.141 -24.4612 -132.3315 61.784 81.0995 -26.7709 167.3446 -132.6701 119.4596 -46.4249 -154.5904 -46.3046 79.6338 -172.0804 -53.5374 54.7484 -167.9759 72.5238 -62.2041 -55.5171 -175.0174 50.2547 57.9998 -38.4546 -59.899 37.2417 173.9127 168.5901 54.6401 -56.3928 -49.8304 51.4968 -152.0823 58.7979 160.125 -43.454 -51.8352 46.4474 8.1235 110.8804 -96.0899 6.667 2.2388 -103.8389 148.8777 91.7411 -14.3365 -121.6199 -157.2679 96.6544 -10.629 136.5187 -119.7945 4.072 107.7588 -95.4826 8.2041 132.0915 22.8318 -83.9053 38.5565 -70.7032 -177.4402 -148.5722 102.1681 -4.569 -104.7916 0.2746 -10.3179 94.7484 -174.4334 -69.3672 68.6586 149.7654 -22.943 148.4104 -66.7611 23.9614 173.3591 39.3858 -55.9638 -172.0557 79.9147 -33.1549 95.9035 -12.1261 -125.1956 -36.0924 63.8823 -24.5384 -124.9069 89.1964 -11.1721 -161.1324 98.4992 53.4964 166.2951 -170.4692 -57.6705 -50.498 62.3007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00015 0.00025 0.00029 0.00031 0.00044 0.00076 0.00084 0.00105 0.00108 0.00124 0.00139 0.00153 0.00165 0.00201 0.00221 0.00232 0.00256 0.00289 0.00342 0.00359 0.00367 0.00384 0.00393 0.00412 0.00447 0.00470 0.00488 0.00501 0.00522 0.00528 0.00558 0.00572 0.00613 0.00646 0.00682 0.00694 0.00719 0.00739 0.00748 0.00773 0.00808 0.00843 0.00872 0.00886 0.00903 0.00919 0.00953 0.01009 0.01025 0.01047 0.01086 0.01126 0.01139 0.01161 0.01182 0.01229 0.01244 0.01262 0.01269 0.01281 0.01313 0.01317 0.01342 0.01356 0.01371 0.01415 0.01423 0.01487 0.01556 0.01590 0.01668 0.01700 0.01734 0.01807 0.01881 0.01918 0.01979 0.03130 0.03435 0.03562 0.03738 0.03772 0.03920 0.04247 0.04280 0.04363 0.04608 0.04664 0.04723 0.05181 0.05275 0.28799 0.30353 0.31933 0.33516 0.36004 0.36271 0.38014 0.38816 0.40767 0.41368 0.42672 0.43251 0.43936 0.44376 0.44487 0.44892 0.45285 0.46217 0.46488 0.46932 0.47221 0.47318 0.52588 0.52630 0.52640 0.52687 0.52752 0.52813 Angle between quadratic step and forces= 70.74 degrees. 1 2 3 0.00340834 0.00001599 0.00000000 0.00001831 0.00001120 0.00001120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3.27385 1.84795 1.84962 1.85784 3.36812 1.84395 3.53380 1.82348 1.86364 3.54256 3.34096 1.86104 3.29653 1.85828 3.36630 3.36965 3.37098 1.82382 3.38323 1.84681 3.51610 1.85429 1.85566 3.48076 3.45534 1.86112 1.85809 3.41233 3.37582 3.39890 1.82328 1.85217 3.52508 3.52779 1.84920 1.84631 3.50821 1.86193 1.82439 3.51448 1.85677 1.85877 3.43323 1.84904 1.85329 1.82440 1.87254 3.34792 1.82403 1.85998 1.77443 1.86388 1.82240 2.85625 1.85791 2.13927 2.10463 1.67685 1.91456 1.72095 1.81104 1.84914 1.69682 2.29080 1.84136 1.88535 1.83490 1.71708 1.91926 1.81481 1.69129 1.65013 2.92557 1.55767 1.72993 2.57576 1.69593 1.90456 1.82482 1.63310 1.64983 1.39389 1.84917 2.55468 1.87489 1.85643 2.26591 2.11023 1.92018 1.66557 1.55019 2.82080 1.73432 1.59253 1.81470 2.88821 1.92416 2.00243 1.96671 1.84655 1.69469 1.99844 1.84707 1.70566 1.49870 1.85556 2.48803 1.86970 1.77582 1.72778 1.80411 1.98464 1.63641 2.04309 1.84738 1.98485 1.92370 1.92371 1.70623 1.83503 3.02221 3.10074 3.03954 3.00932 3.13442 2.92433 3.11621 3.10274 2.96797 3.01525 3.03197 3.22884 3.04521 3.00770 3.03633 3.03330 3.06844 2.97800 3.11392 2.96733 2.88737 3.08563 2.98496 3.03114 3.00678 3.29128 3.07389 3.26323 3.20293 2.97467 3.31204 3.01230 3.21378 2.99554 3.24689 3.15635 2.36609 -1.95524 -0.03724 -2.01784 -0.05598 1.86202 1.85724 -2.51232 0.17330 0.02786 1.94149 -1.65608 0.16145 -1.84414 2.23684 -1.72581 2.55179 0.34958 -2.25956 -0.07009 2.28365 -0.06027 2.12919 -1.80026 1.65919 -2.43454 -0.08080 -1.69399 0.54387 2.58545 0.49428 2.73215 -1.50946 2.21028 -1.83504 0.20654 0.13847 -1.58977 2.82021 -2.36281 2.19213 0.31893 1.99328 0.26504 -1.60816 -0.42693 -2.30962 1.07833 1.41545 -0.46724 2.92072 -2.31553 2.08496 -0.81027 -2.69811 -0.80817 1.38987 -3.00337 -0.93440 0.95554 -2.93173 1.26578 -1.08567 -0.96896 -3.05463 0.87711 1.01229 -0.67116 -1.04543 0.64999 3.03535 2.94245 0.95365 -0.98424 -0.86970 0.89879 -2.65434 1.02622 2.79471 -0.75842 -0.90470 0.81066 0.14178 1.93523 -1.67708 0.11636 0.03907 -1.81233 2.59841 1.60119 -0.25022 -2.12267 -2.74484 1.68694 -0.18551 2.38270 -2.09081 0.07107 1.88075 -1.66649 0.14319 2.30543 0.39849 -1.46442 0.67294 -1.23400 -3.09692 -2.59307 1.78317 -0.07974 -1.82896 0.00479 -0.18008 1.65367 -3.04444 -1.21069 1.19832 2.61390 -0.40043 2.59025 -1.16520 0.41820 3.02569 0.68741 -0.97675 -3.00294 1.39477 -0.57866 1.67383 -0.21164 -2.18508 -0.62993 1.11496 -0.42828 -2.18004 1.55677 -0.19499 -2.81229 1.71913 0.93369 2.90240 -2.97525 -1.00654 -0.88136 1.08735 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -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 0.00002 0.00005 0.00022 0.00004 0.00032 -0.00014 0.00268 0.00002 0.00016 -0.00135 0.00034 -0.00002 -0.00112 0.00012 -0.00108 0.00119 -0.00151 0.00002 0.00232 0.00013 0.00004 0.00010 -0.00005 -0.00101 0.00112 -0.00018 0.00021 0.00111 0.00210 -0.00372 0.00001 -0.00010 0.00042 0.00104 0.00005 -0.00009 -0.00074 -0.00000 0.00003 0.00028 -0.00015 0.00008 -0.00264 0.00002 -0.00002 0.00002 0.00008 -0.00114 -0.00000 0.00011 -0.00067 0.00052 -0.00044 0.00093 -0.00017 -0.00027 0.00133 -0.00091 -0.00065 0.00011 0.00051 0.00017 0.00095 -0.00144 -0.00182 0.00232 -0.00017 -0.00257 0.00061 -0.00023 0.00293 -0.00228 0.00095 -0.00273 -0.00199 0.00551 -0.00134 -0.00226 0.00007 0.00287 0.00115 0.00109 -0.00056 0.00486 -0.00377 -0.00003 0.00435 -0.00759 0.00086 0.00195 -0.00059 0.00091 0.00082 0.00008 -0.00022 -0.00013 -0.00100 -0.00171 0.00635 -0.00017 -0.00132 -0.00256 0.00756 0.00119 0.00690 -0.00000 -0.00438 -0.00295 -0.00047 -0.00174 0.00015 0.00028 0.00053 0.00097 -0.00008 -0.00041 -0.00142 -0.00007 0.00048 0.00037 -0.00054 -0.00035 0.00066 0.00090 -0.00046 0.00165 -0.00208 0.00043 -0.00040 0.00003 -0.00198 0.00028 -0.00022 -0.00050 0.00053 0.00031 -0.00081 -0.00249 -0.00109 0.00020 0.00115 0.00016 0.00086 -0.00029 -0.00150 0.00103 -0.00018 0.00001 0.00220 -0.00153 -0.00127 0.00045 0.00049 0.00061 0.00308 -0.00478 0.00133 0.00013 0.00091 0.00175 0.00055 0.00132 -0.00317 0.01656 -0.00580 -0.00189 0.01784 -0.00452 -0.00068 -0.00112 0.00041 -0.00015 -0.00059 0.00094 0.00187 0.00187 0.00098 0.00118 0.00118 0.00028 0.00125 0.00125 0.00036 0.00504 0.00211 -0.00122 0.00512 0.00220 -0.00114 0.00410 0.00117 -0.00217 -0.00004 0.00209 0.00312 0.00119 0.00332 0.00435 -0.00168 0.00045 0.00148 0.00002 -0.00834 0.00710 0.00041 -0.00796 0.00748 -0.00084 -0.00921 0.00624 -0.00489 -0.00415 -0.00473 -0.00398 -0.00292 -0.00218 -0.00437 -0.00254 -0.00368 -0.00495 -0.00312 -0.00426 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2.88807 1.92315 2.00073 1.97306 1.84638 1.69337 1.99588 1.85466 1.70686 1.50561 1.85550 2.48354 1.86671 1.77535 1.72604 1.80426 1.98492 1.63695 2.04406 1.84730 1.98444 1.92229 1.92365 1.70671 1.83540 3.02167 3.10039 3.04019 3.01023 3.13396 2.92597 3.11412 3.10317 2.96757 3.01528 3.03000 3.22912 3.04499 3.00719 3.03685 3.03361 3.06763 2.97552 3.11282 2.96754 2.88851 3.08579 2.98582 3.03085 3.00529 3.29232 3.07372 3.26323 3.20514 2.97314 3.31077 3.01275 3.21428 2.99616 3.24997 3.15156 2.36743 -1.95511 -0.03633 -2.01608 -0.05543 1.86334 1.85407 -2.49581 0.16750 0.02598 1.95928 -1.66060 0.16077 -1.84525 2.23724 -1.72595 2.55121 0.35052 -2.25768 -0.06822 2.28463 -0.05909 2.13037 -1.79997 1.66044 -2.43329 -0.08043 -1.68895 0.54599 2.58423 0.49940 2.73434 -1.51060 2.21437 -1.83388 0.20436 0.13842 -1.58768 2.82333 -2.36164 2.19545 0.32328 1.99159 0.26550 -1.60668 -0.42690 -2.31799 1.08544 1.41586 -0.47523 2.92821 -2.31637 2.07573 -0.80402 -2.70301 -0.81232 1.38514 -3.00736 -0.93733 0.95336 -2.93610 1.26324 -1.08935 -0.97391 -3.05775 0.87284 1.02189 -0.65992 -1.05599 0.63763 3.02878 2.92900 0.94119 -0.99586 -0.86576 0.90561 -2.67159 1.02859 2.79995 -0.77724 -0.89341 0.82436 0.13915 1.93182 -1.67938 0.11328 0.04197 -1.80910 2.60561 1.60115 -0.24992 -2.11839 -2.74774 1.68438 -0.18410 2.37594 -2.09777 0.06812 1.87759 -1.66794 0.14153 2.30715 0.39807 -1.46224 0.67137 -1.23770 -3.09802 -2.58977 1.78434 -0.07597 -1.82854 0.00469 -0.17791 1.65532 -3.04618 -1.21295 1.19194 2.61252 -0.40900 2.58852 -1.15965 0.42391 3.03002 0.68477 -0.98126 -3.00310 1.39445 -0.57778 1.67351 -0.21212 -2.18435 -0.62636 1.11938 -0.42736 -2.17738 1.55764 -0.19237 -2.81275 1.72042 0.93414 2.90291 -2.97389 -1.00512 -0.88076 1.08801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.016754 0.003413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200867e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1286.7332259096 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) -0.0453173989 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.757815 0.000000 5.970792 5.433263 0.000000 6.587554 3.751298 3.139171 0.000000 7.325960 4.355474 3.862633 0.964943 0.000000 4.269328 4.263149 3.283683 2.707327 3.250779 0.000000 4.112017 4.693749 2.566901 3.027338 3.688954 0.984821 0.000000 5.782182 3.783738 3.050414 0.986197 1.562905 1.744449 2.197848 0.000000 4.228761 5.014568 4.018357 3.488406 3.853626 0.983362 1.571325 2.504469 0.000000 5.363969 0.983127 6.057492 4.456139 5.031552 4.471825 4.964692 4.314924 5.092715 0.000000 5.600575 1.547055 6.579048 5.240337 5.863965 5.263480 5.654480 5.148884 5.904613 0.965122 0.000000 6.737871 5.330412 0.975774 2.836959 3.500402 3.773391 3.241589 3.061678 4.579904 6.074077 6.588182 0.000000 6.675907 4.752373 1.538837 1.874641 2.528447 3.254404 2.962378 2.208681 4.087060 5.510750 6.118834 0.977289 0.000000 4.342729 5.592477 1.870004 4.072789 4.844074 2.757851 1.783143 3.536193 3.253058 5.942667 6.435035 2.819732 3.112085 0.000000 3.901344 5.051213 2.245280 4.216579 5.090274 2.989184 2.139905 3.733959 3.605739 5.366089 5.748911 3.059858 3.349637 0.981248 0.000000 4.069075 6.344810 2.749797 4.949759 5.673223 3.250388 2.300243 4.321186 3.495945 6.589848 7.060112 3.722258 4.049042 0.981974 1.552868 0.000000 3.673367 4.197593 3.562238 4.806034 5.759589 3.900812 3.389599 4.461531 4.614779 4.409176 4.515546 4.058939 4.250320 2.816299 1.841937 3.263137 0.000000 4.593744 3.884704 3.204185 4.362979 5.327692 4.055773 3.579190 4.215531 4.899176 4.298476 4.401252 3.488663 3.695808 3.023329 2.142098 3.684285 0.984864 0.000000 3.158369 3.534718 3.842186 4.463445 5.383558 3.343794 3.047164 4.018241 4.025721 3.620435 3.816868 4.325459 4.299222 3.019038 2.155339 3.473771 0.983258 1.571290 0.000000 2.834568 6.611407 5.139583 6.975153 7.857801 5.186105 4.519757 6.380410 5.465811 6.555549 6.632213 5.945722 6.295948 3.572708 2.965053 3.185271 2.753251 3.650849 3.102278 0.000000 3.470997 7.187202 5.885199 7.795837 8.701120 6.116253 5.454394 7.249725 6.418782 7.107612 7.067363 6.646823 7.056056 4.428440 3.777439 4.054232 3.297561 4.134615 3.742487 0.964838 0.000000 3.052367 5.814580 4.490060 6.254794 7.171032 4.745372 4.085609 5.745796 5.186213 5.844713 5.908227 5.216075 5.557131 3.134297 2.341512 3.018820 1.805725 2.681824 2.300152 0.980127 1.557070 0.000000 3.782342 7.660704 4.559764 6.651877 7.342045 4.543773 3.746134 5.921277 4.480195 7.723425 8.121377 5.533177 5.873680 2.791824 3.054932 1.828488 4.288491 4.971726 4.473251 2.821871 3.567745 3.234406 0.000000 3.273318 7.486902 4.909796 6.572857 7.211818 4.199324 3.557335 5.748150 3.961983 7.458814 7.908976 5.874144 6.062912 3.088514 3.359594 2.209869 4.517024 5.257821 4.488709 3.137650 3.948790 3.572471 0.978554 0.000000 3.308377 7.341938 4.693609 6.784340 7.556484 4.741680 3.955994 6.090673 4.804414 7.365606 7.660248 5.636897 6.005613 2.908240 2.846199 2.091791 3.703080 4.474484 3.959928 1.865392 2.591535 2.385808 0.977026 1.540755 0.000000 6.625501 1.782333 4.432099 2.743547 3.381027 4.243757 4.497665 3.188056 5.152472 2.760711 3.191499 4.059084 3.475950 5.163285 4.749964 6.069775 4.232917 3.580455 3.881567 6.904867 7.508607 6.013212 7.660395 7.652141 7.434687 0.000000 6.559126 2.315797 3.884670 1.767959 2.406850 3.584795 3.888569 2.296421 4.481026 3.210754 3.838900 3.502160 2.762521 4.715458 4.477961 5.636798 4.353577 3.756541 3.980015 6.908184 7.603186 6.063067 7.292249 7.253524 7.188467 0.985289 0.000000 7.573867 2.355525 5.105225 3.218977 3.662061 5.084197 5.369029 3.841877 5.973522 3.313818 3.651208 4.588093 3.990778 6.023146 5.642179 6.953428 5.118152 4.398740 4.816165 7.824196 8.398066 6.914619 8.583371 8.592314 8.367845 0.965425 1.555900 0.000000 2.786991 3.029989 4.727413 4.303067 5.055699 2.754983 2.983671 3.663132 3.210410 2.767888 3.238544 5.180612 4.835709 3.852134 3.312298 4.228914 2.774803 3.221310 1.798620 4.189248 4.913056 3.674253 5.074579 4.734724 4.744611 3.958184 3.933656 4.881312 0.000000 3.641590 2.164468 5.138635 4.221263 4.933778 3.243195 3.617613 3.738605 3.781487 1.790328 2.305799 5.428822 4.986391 4.563857 3.994230 5.060650 3.224108 3.449715 2.272572 4.991962 5.640651 4.388454 6.023322 5.708702 5.676345 3.393303 3.519745 4.247627 0.982562 0.000000 3.180083 3.209149 4.129971 3.557833 4.266333 1.781370 2.141064 2.806690 2.285654 3.146111 3.808595 4.593899 4.166867 3.340577 3.022336 3.780218 3.031636 3.364637 2.162937 4.478741 5.308986 3.974767 4.810154 4.443503 4.661610 3.817216 3.550592 4.744529 0.983619 1.573514 0.000000 6.267563 3.887231 3.081260 3.857017 4.746374 4.673327 4.302581 4.125535 5.633769 4.627280 4.760628 2.830331 3.020107 3.878358 3.302059 4.745466 2.765568 1.786404 3.150797 5.356584 5.807498 4.395925 6.313821 6.651471 5.965693 2.826032 3.048370 3.374989 4.419006 4.367009 4.365320 0.000000 6.311193 3.031856 3.457082 3.350574 4.207106 4.439341 4.276312 3.698065 5.417566 3.855149 4.043499 3.125880 3.001735 4.259177 3.714407 5.166667 3.106125 2.204625 3.195912 5.831287 6.337307 4.874017 6.765906 6.978056 6.448445 1.859782 2.209633 2.424895 4.108116 3.870000 4.046001 0.978471 0.000000 6.376245 4.329567 2.202407 3.363256 4.225390 4.277769 3.826767 3.647920 5.222574 5.097395 5.384371 1.860643 2.169170 3.336039 2.982582 4.255007 3.038853 2.168147 3.423632 5.440631 5.987151 4.537201 5.946152 6.308508 5.737327 3.102688 3.011434 3.658331 4.607124 4.676481 4.350236 0.980717 1.537185 0.000000 2.718223 7.183266 5.810242 6.602273 7.132804 3.921951 3.705029 5.657106 3.372490 6.967853 7.493581 6.695004 6.618752 4.091428 4.283368 3.496724 5.146688 5.924313 4.755329 4.120945 4.941880 4.494302 2.823965 1.856464 3.124939 7.681528 7.266542 8.620900 4.284429 5.218692 3.995947 7.341242 7.434073 7.078823 0.000000 3.166966 8.010555 6.745682 7.532080 8.030873 4.837614 4.661646 6.575840 4.217590 7.725239 8.222825 7.641582 7.575111 5.005494 5.191188 4.340700 5.982974 6.803321 5.596455 4.656647 5.376826 5.166250 3.366210 2.412463 3.663426 8.596246 8.195578 9.535448 5.070243 5.984636 4.856066 8.269964 8.368799 8.026375 0.965431 0.000000 1.732447 6.587830 5.787756 6.501999 7.114686 3.865542 3.678109 5.583898 3.486998 6.303008 6.747342 6.644961 6.564466 4.046886 4.007850 3.554155 4.535270 5.377099 4.083989 3.528821 4.323054 3.875733 3.001471 2.160924 2.988456 7.229895 6.928130 8.182794 3.592205 4.530997 3.502869 6.903356 6.973149 6.766323 0.990907 1.560905 0.000000 4.494361 6.537526 5.516292 5.168414 5.372511 2.760677 3.123015 4.201552 1.783848 6.439757 7.232263 6.170081 5.746822 4.461978 4.904566 4.340096 5.970949 6.427460 5.375853 6.127873 7.063530 6.117338 4.685274 3.909726 5.176318 6.876577 6.219198 7.687491 4.391127 5.044436 3.651951 7.341711 7.168684 6.926530 2.750839 3.292818 3.223225 0.000000 4.650667 6.530347 6.262954 5.535398 5.681536 3.236585 3.783989 4.582543 2.303053 6.319184 7.119145 6.862069 6.356598 5.242466 5.577273 5.164612 6.431165 6.901146 5.727710 6.643753 7.552668 6.632877 5.458549 4.626460 5.863767 7.068423 6.456032 7.850773 4.479266 5.028158 3.830164 7.827755 7.558717 7.491892 3.195069 3.591924 3.527885 0.965237 0.000000 0.977893 5.979976 5.643360 6.694151 7.499256 4.513220 4.151801 5.949960 4.598049 5.697397 5.861927 6.439896 6.516106 3.972927 3.446996 3.640211 3.175415 4.148998 2.911597 1.866828 2.503265 2.189063 3.274148 2.997603 2.611753 6.669603 6.637422 7.622947 3.125911 3.994350 3.516464 5.895284 6.082116 6.009757 3.033667 3.524049 2.154730 5.020495 5.324801 0.000000 3.743723 6.690858 5.546169 5.631715 5.973208 3.008060 3.148268 4.649993 2.150585 6.536782 7.242555 6.303240 6.003489 4.206005 4.577231 3.912313 5.598612 6.179427 5.049484 5.382057 6.292744 5.489106 3.952320 3.094787 4.405495 7.111009 6.540128 7.982204 4.190162 4.972374 3.590553 7.294365 7.212468 6.931444 1.771645 2.333892 2.309577 0.984261 1.548126 4.242858 0.000000 0.978779 4.786966 5.495369 5.792965 6.538508 3.637620 3.599421 5.024495 3.735330 4.400909 4.682752 6.175904 6.023957 4.060165 3.551679 4.009598 3.168981 3.999286 2.462719 3.157194 3.851230 3.063799 4.162239 3.701765 3.724859 5.700682 5.656415 6.640903 1.816786 2.664697 2.306658 5.582319 5.520051 5.728796 3.138680 3.753751 2.222422 4.310321 4.428621 1.546239 3.730944 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:2.5677,-.0534,2.0973;-3.1238,.8159,2.1623;-1.0725,-.9436,-2.5511;-2.723,1.5119,-1.502;-3.0802,2.2979,-1.9331;-.1241,1.6357,-.7538;.1977,.7954,-1.1541;-1.791,1.7252,-1.2602;.6157,2.2776,-.842;-2.5986,1.1214,2.9352;-2.7901,.4867,3.6366;-2.0277,-.9391,-2.7501;-2.3293,-.0627,-2.4401;.5787,-.8664,-1.6766;.3329,-1.3171,-.8404;1.5534,-.9696,-1.7354;-.2871,-1.9494,.7747;-1.2026,-2.0876,.4391;-.2885,-1.0669,1.2082;2.386,-2.602,.87;2.6096,-3.4328,1.3066;1.4077,-2.571,.8195;3.3329,-1.2387,-1.4121;3.5536,-.3755,-1.0074;3.1291,-1.8124,-.6479;-3.8894,.2698,.6483;-3.5492,.7933,-.114;-4.8499,.3644,.6244;-.121,.6207,1.8073;-.9621,.8247,2.2724;-.1693,1.0756,.9366;-2.8176,-2.1587,-.3212;-3.2634,-1.3887,.0857;-2.5799,-1.8362,-1.2164;3.7057,1.1964,-.0315;4.616,1.4291,.1904;3.3196,.8002,.7906;2.1063,3.2552,-.9094;2.0853,3.9428,-.2323;2.5687,-.9714,1.7604;2.7277,2.574,-.5648;1.6236,.205,2.0977; 0.3935128 0.2378203 0.2308667 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= 1.42D-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= 487 483 483 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74564809585 -1070.74564810 1 1.067086929874e+03 -5.104263951880e+03 1.679729699625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.18D+01 1.38D+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= 2.01D+00 1.43D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.18D-02 1.27D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.30D-05 4.86D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.15D-08 1.49D-05. 73 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.93D-11 5.79D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.30D-14 2.22D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.42D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.702 -0.885 156.177 -1.540 -0.909 153.870 149.747 -1.164 145.277 -1.408 -1.387 142.084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15053.400S Tue Nov 5 05:44:13 2024 -19.13165 -19.13125 -19.13089 -19.12922 -19.12362 -19.12334 -19.11814 -19.11809 -19.11619 -19.11543 -19.11539 -19.11464 -19.11405 -19.11337 -1.03046 -1.02654 -1.02117 -1.01920 -1.01597 -1.01276 -1.01001 -1.00809 -1.00451 -1.00074 -0.99627 -0.99550 -0.99295 -0.98484 -0.54877 -0.54683 -0.54118 -0.53768 -0.53680 -0.53553 -0.53181 -0.53107 -0.52543 -0.52404 -0.52110 -0.51945 -0.51857 -0.51622 -0.44223 -0.43610 -0.42831 -0.41893 -0.41618 -0.41292 -0.40414 -0.40136 -0.39638 -0.39201 -0.38682 -0.38142 -0.37759 -0.36636 -0.33351 -0.33042 -0.32845 -0.32626 -0.32424 -0.32300 -0.32201 -0.32054 -0.31881 -0.31722 -0.31704 -0.31637 -0.31373 -0.31168 -0.00005 0.02389 0.03747 0.04355 0.06155 0.06346 0.07180 0.07570 0.09286 0.09495 0.09975 0.10809 0.11007 0.11588 0.12268 0.12689 0.13309 0.13482 0.14051 0.14475 0.14881 0.15181 0.15847 0.16050 0.16856 0.17021 0.17889 0.18153 0.18405 0.18489 0.18913 0.19793 0.19910 0.20247 0.20775 0.21138 0.22393 0.22683 0.22836 0.23076 0.23843 0.23917 0.24169 0.24431 0.24778 0.25170 0.25490 0.25848 0.26241 0.26259 0.26784 0.27083 0.27455 0.27622 0.27716 0.28469 0.28621 0.29039 0.29133 0.29461 0.29670 0.30168 0.30599 0.31253 0.31887 0.32854 0.33975 0.35256 0.35466 0.37272 0.39359 0.40525 0.41474 0.43919 0.45150 0.45598 0.46581 0.47057 0.48194 0.49344 0.50144 0.51208 0.52046 0.52211 0.53047 0.53676 0.54239 0.54800 0.56071 0.56283 0.57187 0.57748 0.58425 0.58682 0.59175 0.59442 0.60145 0.60962 0.61289 0.62944 0.63380 0.64462 0.65334 0.65590 0.66065 0.66901 0.67059 0.68526 0.69219 0.70639 0.70986 0.72062 0.94293 0.94637 0.95345 0.96588 0.97084 0.97857 0.98622 0.99344 0.99915 1.00373 1.01284 1.01578 1.01864 1.02955 1.03261 1.03708 1.04808 1.04982 1.05200 1.05789 1.06018 1.06992 1.07722 1.08366 1.09286 1.09626 1.10305 1.10832 1.11194 1.11714 1.12302 1.12747 1.13750 1.14080 1.14776 1.15166 1.16729 1.17815 1.18395 1.19724 1.21186 1.22332 1.23210 1.25100 1.25978 1.27298 1.28585 1.28598 1.29310 1.29590 1.31215 1.31519 1.31941 1.32706 1.33941 1.34567 1.35688 1.35919 1.36915 1.37549 1.38568 1.38908 1.39446 1.40499 1.41618 1.42177 1.43219 1.44030 1.45031 1.45482 1.46734 1.47188 1.47539 1.48168 1.48797 1.50510 1.50868 1.51915 1.52884 1.54970 1.56364 1.57376 1.57964 1.58277 1.59523 1.59893 1.60997 1.62204 1.62414 1.63203 1.64401 1.64771 1.66187 1.67312 1.68054 1.69469 1.71472 1.72191 1.72347 1.73948 1.74320 1.75931 1.76300 1.77313 1.78562 1.79014 1.80321 1.82844 1.83748 1.85358 1.86474 1.89026 2.02112 2.02433 2.03786 2.04311 2.04531 2.05014 2.19795 2.23826 2.24988 2.26160 2.26900 2.28080 2.29900 2.31542 2.31798 2.33134 2.34824 2.36100 2.38107 2.38307 2.39930 2.41579 2.42251 2.42966 2.44320 2.45162 2.46568 2.50645 2.54815 2.55923 2.58203 2.58524 2.60254 2.61053 2.67060 2.68468 2.69685 2.70559 2.71036 2.71203 2.72553 2.73432 2.73515 2.76435 2.77365 2.77889 2.79692 2.81153 2.81980 2.83310 2.83603 2.84793 2.86173 2.87043 2.88423 2.91606 3.06956 3.07614 3.08081 3.08282 3.09060 3.09673 3.09875 3.10415 3.10927 3.11389 3.12087 3.12339 3.12707 3.13285 3.14239 3.14613 3.15080 3.15733 3.15978 3.16133 3.16570 3.16901 3.17587 3.18111 3.18400 3.19092 3.21649 3.22430 3.29830 3.30352 3.31161 3.32043 3.32312 3.33204 3.33880 3.34131 3.35341 3.36166 3.36997 3.37436 3.38152 3.40979 3.68567 3.69073 3.70187 3.71089 3.71606 3.72234 3.73335 3.74187 3.74458 3.76964 3.77510 3.78598 3.80532 3.83412 3.89980 3.90035 3.91690 3.92188 3.92790 3.92967 3.93236 3.93649 3.94921 3.95464 3.97413 3.98314 4.00652 4.02579 5.01023 5.01199 5.01778 5.02266 5.03737 5.04318 5.04776 5.06250 5.06949 5.07744 5.09068 5.10414 5.11980 5.14517 5.35920 5.39052 5.39438 5.40135 5.42992 5.43701 5.44517 5.46164 5.48994 5.49330 5.49768 5.52469 5.54061 5.57087 5.64729 5.66018 5.66495 5.66590 5.66917 5.68134 5.71156 5.72848 5.73867 5.75047 5.75597 5.76750 5.78862 5.79874 49.88012 49.88563 49.90801 49.91335 49.91451 49.92064 49.92970 49.93783 49.94397 49.94643 49.95850 49.96463 49.97300 50.00120 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 -0.730791 0.404815 0.372690 -0.741929 0.354387 -0.864546 0.408859 0.400018 0.477723 -0.726460 0.313357 -0.723785 0.361727 -0.868478 0.402519 0.439019 -0.854540 0.447971 0.405693 -0.739153 0.360451 0.378169 -0.746064 0.384053 0.370108 -0.730587 0.406317 0.338839 -0.882549 0.462189 0.406089 -0.758964 0.372199 0.360878 -0.757604 0.338526 0.413470 -0.740403 0.316214 0.364816 0.415152 0.389608 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 0.023633 0.012476 0.022035 -0.008289 0.010631 -0.026939 -0.000876 -0.000534 0.008097 0.014569 -0.014272 -0.025887 -0.005608 -0.009037 0.00000 -8.48801148e-01 1.97990541e+00 2.02975123e+00 1.61702481e+02 -8.85245116e-01 1.56176989e+02 -1.53969284e+00 -9.09489178e-01 1.53870174e+02 -18.5398 -11.2948 -2.8459 0.0009 0.0012 0.0013 18.8298 35.5337 37.3969 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 14.7430 35.2369 37.2768 41.0936 46.4305 52.8037 57.3394 61.1765 67.1273 69.2311 72.8005 74.4151 88.6610 99.6085 136.6023 139.8461 148.2339 159.0622 163.4476 173.3711 183.9412 188.1775 193.5946 195.7394 195.9946 200.9290 206.7004 215.1506 221.2046 224.1263 235.3023 238.4981 249.5504 254.5892 265.4513 268.6640 274.4248 282.9279 286.2694 297.4670 303.8803 310.3120 370.7577 396.9660 405.8793 434.7986 449.0590 460.5699 494.6980 501.7910 517.3791 526.1015 539.3326 548.9467 588.6833 600.2544 604.2359 621.7391 638.4172 648.9277 668.8447 670.7283 675.0889 695.0866 705.4210 711.2623 724.2116 730.7874 750.8938 751.7446 758.3845 764.1435 782.3826 799.2544 811.9202 850.5024 888.3389 893.0690 1596.5386 1600.0318 1604.7896 1614.0219 1617.8071 1625.7052 1630.7503 1639.2783 1640.5667 1647.2916 1652.2992 1656.5907 1662.0181 1668.4897 3256.3512 3326.3760 3350.4653 3365.6886 3378.3418 3388.1032 3410.0512 3425.0089 3433.0095 3448.5383 3456.0491 3467.1617 3471.3480 3483.2499 3514.1731 3533.7128 3536.5120 3545.1231 3558.8317 3559.8462 3586.1156 3607.1383 3826.6305 3826.7751 3828.5015 3830.3052 3832.9341 3836.4199 5.5280 6.1141 5.8567 5.9286 5.9139 6.5630 6.0340 6.7539 7.3742 6.6956 6.6356 6.4567 6.9742 7.3373 7.1617 6.8486 4.4811 2.9506 4.1708 4.4509 4.1720 4.9512 6.0615 5.4526 5.8126 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0.000036208 -0.000020101 0.000002851 -0.000021695 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:1.2089,1.8143,2.4948;-3.847,.4557,.098;.4511,-2.2904,-1.7745;-1.8006,-.4268,-2.9196;-1.9991,-.1022,-3.8064;.0615,.9607,-1.5279;.6423,.2152,-1.251;-1.1416,.1977,-2.5347;.6608,1.7217,-1.6973;-3.8102,1.2378,.6926;-4.2367,.9529,1.5102;-.2769,-2.7261,-2.2566;-.8009,-1.9831,-2.6148;1.4393,-1.2356,-.5881;.8766,-1.3306,.2101;2.3226,-.9863,-.239;-.3663,-1.3723,1.5689;-.975,-1.9702,1.0769;-.6924,-.4595,1.4039;1.9781,-.8796,2.9258;2.0643,-1.2879,3.7957;1.1543,-1.2373,2.5332;3.7352,-.4091,.7684;3.6175,.5572,.669;3.2596,-.621,1.5952;-3.6984,-.9365,-1.005;-3.0996,-.7146,-1.7553;-4.5279,-1.2237,-1.4068;-1.0566,1.2485,.9735;-2.036,1.3087,.9212;-.7314,1.2232,.0456;-1.9886,-2.9567,-.0143;-2.6709,-2.3117,-.2898;-1.3876,-2.9956,-.7884;3.0707,2.3293,.5824;3.7183,2.953,.934;2.3868,2.221,1.2912;1.8551,3.0442,-1.7795;1.4182,3.8963,-1.6586;1.492,.9145,2.7524;2.3105,2.8653,-.9254;.3607,1.6781,2.0257; Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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:1.2089,1.8143,2.4948;-3.847,.4557,.098;.4511,-2.2904,-1.7745;-1.8007,-.4268,-2.9196;-1.9991,-.1022,-3.8064;.0615,.9607,-1.5279;.6423,.2152,-1.251;-1.1416,.1977,-2.5347;.6608,1.7217,-1.6973;-3.8102,1.2378,.6926;-4.2367,.9529,1.5102;-.2769,-2.7261,-2.2566;-.8009,-1.9831,-2.6148;1.4393,-1.2356,-.5881;.8766,-1.3306,.2101;2.3226,-.9863,-.239;-.3663,-1.3723,1.5689;-.975,-1.9702,1.0769;-.6924,-.4595,1.4039;1.9781,-.8796,2.9258;2.0643,-1.2879,3.7957;1.1543,-1.2373,2.5332;3.7352,-.4091,.7684;3.6175,.5572,.669;3.2596,-.621,1.5952;-3.6984,-.9365,-1.005;-3.0996,-.7146,-1.7553;-4.5279,-1.2237,-1.4068;-1.0566,1.2485,.9735;-2.036,1.3087,.9212;-.7314,1.2232,.0456;-1.9886,-2.9567,-.0143;-2.6709,-2.3117,-.2898;-1.3876,-2.9956,-.7884;3.0707,2.3293,.5824;3.7183,2.953,.934;2.3868,2.221,1.2912;1.8551,3.0442,-1.7795;1.4182,3.8963,-1.6586;1.492,.9145,2.7524;2.3105,2.8653,-.9254;.3607,1.6781,2.0257; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF116/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 CONF116 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 1286.7332259096 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) -0.0453173989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.757815 0.000000 5.970792 5.433263 0.000000 6.587554 3.751298 3.139171 0.000000 7.325960 4.355474 3.862633 0.964943 0.000000 4.269328 4.263149 3.283683 2.707327 3.250779 0.000000 4.112017 4.693749 2.566901 3.027338 3.688954 0.984821 0.000000 5.782182 3.783738 3.050414 0.986197 1.562905 1.744449 2.197848 0.000000 4.228761 5.014568 4.018357 3.488406 3.853626 0.983362 1.571325 2.504469 0.000000 5.363969 0.983127 6.057492 4.456139 5.031552 4.471825 4.964692 4.314924 5.092715 0.000000 5.600575 1.547055 6.579048 5.240337 5.863965 5.263480 5.654480 5.148884 5.904613 0.965122 0.000000 6.737871 5.330412 0.975774 2.836959 3.500402 3.773391 3.241589 3.061678 4.579904 6.074077 6.588182 0.000000 6.675907 4.752373 1.538837 1.874641 2.528447 3.254404 2.962378 2.208681 4.087060 5.510750 6.118834 0.977289 0.000000 4.342729 5.592477 1.870004 4.072789 4.844074 2.757851 1.783143 3.536193 3.253058 5.942667 6.435035 2.819732 3.112085 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6.116253 5.454394 7.249725 6.418782 7.107612 7.067363 6.646823 7.056056 4.428440 3.777439 4.054232 3.297561 4.134615 3.742487 0.964838 0.000000 3.052367 5.814580 4.490060 6.254794 7.171032 4.745372 4.085609 5.745796 5.186213 5.844713 5.908227 5.216075 5.557131 3.134297 2.341512 3.018820 1.805725 2.681824 2.300152 0.980127 1.557070 0.000000 3.782342 7.660704 4.559764 6.651877 7.342045 4.543773 3.746134 5.921277 4.480195 7.723425 8.121377 5.533177 5.873680 2.791824 3.054932 1.828488 4.288491 4.971726 4.473251 2.821871 3.567745 3.234406 0.000000 3.273318 7.486902 4.909796 6.572857 7.211818 4.199324 3.557335 5.748150 3.961983 7.458814 7.908976 5.874144 6.062912 3.088514 3.359594 2.209869 4.517024 5.257821 4.488709 3.137650 3.948790 3.572471 0.978554 0.000000 3.308377 7.341938 4.693609 6.784340 7.556484 4.741680 3.955994 6.090673 4.804414 7.365606 7.660248 5.636897 6.005613 2.908240 2.846199 2.091791 3.703080 4.474484 3.959928 1.865392 2.591535 2.385808 0.977026 1.540755 0.000000 6.625501 1.782333 4.432099 2.743547 3.381027 4.243757 4.497665 3.188056 5.152472 2.760711 3.191499 4.059084 3.475950 5.163285 4.749964 6.069775 4.232917 3.580455 3.881567 6.904867 7.508607 6.013212 7.660395 7.652141 7.434687 0.000000 6.559126 2.315797 3.884670 1.767959 2.406850 3.584795 3.888569 2.296421 4.481026 3.210754 3.838900 3.502160 2.762521 4.715458 4.477961 5.636798 4.353577 3.756541 3.980015 6.908184 7.603186 6.063067 7.292249 7.253524 7.188467 0.985289 0.000000 7.573867 2.355525 5.105225 3.218977 3.662061 5.084197 5.369029 3.841877 5.973522 3.313818 3.651208 4.588093 3.990778 6.023146 5.642179 6.953428 5.118152 4.398740 4.816165 7.824196 8.398066 6.914619 8.583371 8.592314 8.367845 0.965425 1.555900 0.000000 2.786991 3.029989 4.727413 4.303067 5.055699 2.754983 2.983671 3.663132 3.210410 2.767888 3.238544 5.180612 4.835709 3.852134 3.312298 4.228914 2.774803 3.221310 1.798620 4.189248 4.913056 3.674253 5.074579 4.734724 4.744611 3.958184 3.933656 4.881312 0.000000 3.641590 2.164468 5.138635 4.221263 4.933778 3.243195 3.617613 3.738605 3.781487 1.790328 2.305799 5.428822 4.986391 4.563857 3.994230 5.060650 3.224108 3.449715 2.272572 4.991962 5.640651 4.388454 6.023322 5.708702 5.676345 3.393303 3.519745 4.247627 0.982562 0.000000 3.180083 3.209149 4.129971 3.557833 4.266333 1.781370 2.141064 2.806690 2.285654 3.146111 3.808595 4.593899 4.166867 3.340577 3.022336 3.780218 3.031636 3.364637 2.162937 4.478741 5.308986 3.974767 4.810154 4.443503 4.661610 3.817216 3.550592 4.744529 0.983619 1.573514 0.000000 6.267563 3.887231 3.081260 3.857017 4.746374 4.673327 4.302581 4.125535 5.633769 4.627280 4.760628 2.830331 3.020107 3.878358 3.302059 4.745466 2.765568 1.786404 3.150797 5.356584 5.807498 4.395925 6.313821 6.651471 5.965693 2.826032 3.048370 3.374989 4.419006 4.367009 4.365320 0.000000 6.311193 3.031856 3.457082 3.350574 4.207106 4.439341 4.276312 3.698065 5.417566 3.855149 4.043499 3.125880 3.001735 4.259177 3.714407 5.166667 3.106125 2.204625 3.195912 5.831287 6.337307 4.874017 6.765906 6.978056 6.448445 1.859782 2.209633 2.424895 4.108116 3.870000 4.046001 0.978471 0.000000 6.376245 4.329567 2.202407 3.363256 4.225390 4.277769 3.826767 3.647920 5.222574 5.097395 5.384371 1.860643 2.169170 3.336039 2.982582 4.255007 3.038853 2.168147 3.423632 5.440631 5.987151 4.537201 5.946152 6.308508 5.737327 3.102688 3.011434 3.658331 4.607124 4.676481 4.350236 0.980717 1.537185 0.000000 2.718223 7.183266 5.810242 6.602273 7.132804 3.921951 3.705029 5.657106 3.372490 6.967853 7.493581 6.695004 6.618752 4.091428 4.283368 3.496724 5.146688 5.924313 4.755329 4.120945 4.941880 4.494302 2.823965 1.856464 3.124939 7.681528 7.266542 8.620900 4.284429 5.218692 3.995947 7.341242 7.434073 7.078823 0.000000 3.166966 8.010555 6.745682 7.532080 8.030873 4.837614 4.661646 6.575840 4.217590 7.725239 8.222825 7.641582 7.575111 5.005494 5.191188 4.340700 5.982974 6.803321 5.596455 4.656647 5.376826 5.166250 3.366210 2.412463 3.663426 8.596246 8.195578 9.535448 5.070243 5.984636 4.856066 8.269964 8.368799 8.026375 0.965431 0.000000 1.732447 6.587830 5.787756 6.501999 7.114686 3.865542 3.678109 5.583898 3.486998 6.303008 6.747342 6.644961 6.564466 4.046886 4.007850 3.554155 4.535270 5.377099 4.083989 3.528821 4.323054 3.875733 3.001471 2.160924 2.988456 7.229895 6.928130 8.182794 3.592205 4.530997 3.502869 6.903356 6.973149 6.766323 0.990907 1.560905 0.000000 4.494361 6.537526 5.516292 5.168414 5.372511 2.760677 3.123015 4.201552 1.783848 6.439757 7.232263 6.170081 5.746822 4.461978 4.904566 4.340096 5.970949 6.427460 5.375853 6.127873 7.063530 6.117338 4.685274 3.909726 5.176318 6.876577 6.219198 7.687491 4.391127 5.044436 3.651951 7.341711 7.168684 6.926530 2.750839 3.292818 3.223225 0.000000 4.650667 6.530347 6.262954 5.535398 5.681536 3.236585 3.783989 4.582543 2.303053 6.319184 7.119145 6.862069 6.356598 5.242466 5.577273 5.164612 6.431165 6.901146 5.727710 6.643753 7.552668 6.632877 5.458549 4.626460 5.863767 7.068423 6.456032 7.850773 4.479266 5.028158 3.830164 7.827755 7.558717 7.491892 3.195069 3.591924 3.527885 0.965237 0.000000 0.977893 5.979976 5.643360 6.694151 7.499256 4.513220 4.151801 5.949960 4.598049 5.697397 5.861927 6.439896 6.516106 3.972927 3.446996 3.640211 3.175415 4.148998 2.911597 1.866828 2.503265 2.189063 3.274148 2.997603 2.611753 6.669603 6.637422 7.622947 3.125911 3.994350 3.516464 5.895284 6.082116 6.009757 3.033667 3.524049 2.154730 5.020495 5.324801 0.000000 3.743723 6.690858 5.546169 5.631715 5.973208 3.008060 3.148268 4.649993 2.150585 6.536782 7.242555 6.303240 6.003489 4.206005 4.577231 3.912313 5.598612 6.179427 5.049484 5.382057 6.292744 5.489106 3.952320 3.094787 4.405495 7.111009 6.540128 7.982204 4.190162 4.972374 3.590553 7.294365 7.212468 6.931444 1.771645 2.333892 2.309577 0.984261 1.548126 4.242858 0.000000 0.978779 4.786966 5.495369 5.792965 6.538508 3.637620 3.599421 5.024495 3.735330 4.400909 4.682752 6.175904 6.023957 4.060165 3.551679 4.009598 3.168981 3.999286 2.462719 3.157194 3.851230 3.063799 4.162239 3.701765 3.724859 5.700682 5.656415 6.640903 1.816786 2.664697 2.306658 5.582319 5.520051 5.728796 3.138680 3.753751 2.222422 4.310321 4.428621 1.546239 3.730944 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:2.5677,-.0534,2.0973;-3.1238,.8159,2.1623;-1.0725,-.9436,-2.5511;-2.723,1.5119,-1.502;-3.0802,2.2979,-1.9331;-.1241,1.6357,-.7538;.1977,.7954,-1.1541;-1.791,1.7252,-1.2602;.6157,2.2776,-.842;-2.5986,1.1214,2.9352;-2.7901,.4867,3.6366;-2.0277,-.9391,-2.7501;-2.3293,-.0627,-2.4401;.5787,-.8664,-1.6766;.3329,-1.3171,-.8404;1.5534,-.9696,-1.7354;-.2871,-1.9494,.7747;-1.2026,-2.0876,.4391;-.2885,-1.0669,1.2082;2.386,-2.602,.87;2.6096,-3.4328,1.3066;1.4077,-2.571,.8195;3.3329,-1.2387,-1.4121;3.5536,-.3755,-1.0074;3.1291,-1.8124,-.6479;-3.8894,.2698,.6483;-3.5492,.7933,-.114;-4.8499,.3644,.6244;-.121,.6207,1.8073;-.9621,.8247,2.2724;-.1693,1.0756,.9366;-2.8176,-2.1587,-.3212;-3.2634,-1.3887,.0857;-2.5799,-1.8362,-1.2164;3.7057,1.1964,-.0315;4.616,1.4291,.1904;3.3196,.8002,.7906;2.1063,3.2552,-.9094;2.0853,3.9428,-.2323;2.5687,-.9714,1.7604;2.7277,2.574,-.5648;1.6236,.205,2.0977; 0.3935128 0.2378203 0.2308667 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= 1.42D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 483 487 487 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74564809589 -1070.74564810 1 1.067086921025e+03 -5.104263949254e+03 1.679729705848e+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. PT181.700S Tue Nov 5 05:44:37 2024 -19.13165 -19.13125 -19.13089 -19.12922 -19.12362 -19.12334 -19.11814 -19.11809 -19.11619 -19.11543 -19.11539 -19.11464 -19.11405 -19.11337 -1.03046 -1.02654 -1.02117 -1.01920 -1.01597 -1.01276 -1.01001 -1.00809 -1.00451 -1.00074 -0.99627 -0.99550 -0.99295 -0.98484 -0.54877 -0.54683 -0.54118 -0.53768 -0.53680 -0.53553 -0.53181 -0.53107 -0.52543 -0.52404 -0.52110 -0.51945 -0.51857 -0.51622 -0.44223 -0.43610 -0.42831 -0.41893 -0.41618 -0.41292 -0.40414 -0.40136 -0.39638 -0.39201 -0.38682 -0.38142 -0.37759 -0.36636 -0.33351 -0.33042 -0.32845 -0.32626 -0.32424 -0.32300 -0.32201 -0.32054 -0.31881 -0.31722 -0.31704 -0.31637 -0.31373 -0.31168 -0.00005 0.02389 0.03747 0.04355 0.06155 0.06346 0.07180 0.07570 0.09286 0.09495 0.09975 0.10809 0.11007 0.11588 0.12268 0.12689 0.13309 0.13482 0.14051 0.14475 0.14881 0.15181 0.15847 0.16050 0.16856 0.17021 0.17889 0.18153 0.18405 0.18489 0.18913 0.19793 0.19910 0.20247 0.20775 0.21138 0.22393 0.22683 0.22836 0.23076 0.23843 0.23917 0.24169 0.24431 0.24778 0.25170 0.25490 0.25848 0.26241 0.26259 0.26784 0.27083 0.27455 0.27622 0.27716 0.28469 0.28621 0.29039 0.29133 0.29461 0.29670 0.30168 0.30599 0.31253 0.31887 0.32854 0.33975 0.35256 0.35466 0.37272 0.39359 0.40525 0.41474 0.43919 0.45150 0.45598 0.46581 0.47057 0.48194 0.49344 0.50144 0.51208 0.52046 0.52211 0.53047 0.53676 0.54239 0.54800 0.56071 0.56283 0.57187 0.57748 0.58425 0.58682 0.59175 0.59442 0.60145 0.60962 0.61289 0.62944 0.63380 0.64462 0.65334 0.65590 0.66065 0.66901 0.67059 0.68526 0.69219 0.70639 0.70986 0.72062 0.94293 0.94637 0.95345 0.96588 0.97084 0.97857 0.98622 0.99344 0.99915 1.00373 1.01284 1.01578 1.01864 1.02955 1.03261 1.03708 1.04808 1.04982 1.05200 1.05789 1.06018 1.06992 1.07722 1.08366 1.09286 1.09626 1.10305 1.10832 1.11194 1.11714 1.12302 1.12747 1.13750 1.14080 1.14776 1.15166 1.16729 1.17815 1.18395 1.19724 1.21186 1.22332 1.23210 1.25100 1.25978 1.27298 1.28585 1.28598 1.29310 1.29590 1.31215 1.31519 1.31941 1.32706 1.33941 1.34567 1.35688 1.35919 1.36915 1.37549 1.38568 1.38908 1.39446 1.40499 1.41618 1.42177 1.43219 1.44030 1.45031 1.45482 1.46735 1.47188 1.47539 1.48168 1.48797 1.50510 1.50868 1.51915 1.52884 1.54970 1.56364 1.57376 1.57964 1.58277 1.59523 1.59893 1.60997 1.62204 1.62414 1.63203 1.64401 1.64771 1.66187 1.67312 1.68054 1.69469 1.71472 1.72191 1.72347 1.73948 1.74320 1.75931 1.76300 1.77313 1.78562 1.79014 1.80321 1.82844 1.83748 1.85358 1.86474 1.89026 2.02112 2.02433 2.03786 2.04311 2.04531 2.05014 2.19795 2.23826 2.24988 2.26160 2.26900 2.28080 2.29900 2.31542 2.31798 2.33134 2.34824 2.36100 2.38107 2.38307 2.39930 2.41579 2.42251 2.42966 2.44320 2.45162 2.46568 2.50645 2.54815 2.55923 2.58203 2.58524 2.60254 2.61053 2.67060 2.68468 2.69685 2.70559 2.71036 2.71203 2.72553 2.73432 2.73515 2.76435 2.77365 2.77889 2.79692 2.81153 2.81980 2.83310 2.83603 2.84793 2.86173 2.87043 2.88423 2.91606 3.06956 3.07614 3.08081 3.08282 3.09060 3.09673 3.09875 3.10415 3.10927 3.11389 3.12087 3.12339 3.12707 3.13285 3.14239 3.14613 3.15080 3.15733 3.15978 3.16133 3.16570 3.16901 3.17587 3.18111 3.18400 3.19092 3.21649 3.22430 3.29830 3.30352 3.31161 3.32043 3.32312 3.33204 3.33880 3.34131 3.35341 3.36166 3.36997 3.37436 3.38152 3.40979 3.68567 3.69073 3.70187 3.71089 3.71606 3.72234 3.73335 3.74187 3.74458 3.76964 3.77510 3.78598 3.80532 3.83412 3.89980 3.90035 3.91690 3.92188 3.92790 3.92967 3.93236 3.93649 3.94921 3.95464 3.97413 3.98314 4.00652 4.02579 5.01023 5.01199 5.01778 5.02266 5.03737 5.04318 5.04776 5.06250 5.06949 5.07744 5.09068 5.10414 5.11980 5.14517 5.35920 5.39052 5.39438 5.40135 5.42992 5.43701 5.44517 5.46164 5.48994 5.49330 5.49768 5.52469 5.54062 5.57087 5.64729 5.66018 5.66495 5.66590 5.66917 5.68134 5.71156 5.72848 5.73867 5.75047 5.75597 5.76750 5.78862 5.79874 49.88012 49.88563 49.90801 49.91335 49.91451 49.92064 49.92970 49.93783 49.94397 49.94643 49.95850 49.96463 49.97300 50.00120 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 -0.730790 0.404815 0.372690 -0.741929 0.354387 -0.864546 0.408858 0.400018 0.477722 -0.726460 0.313357 -0.723785 0.361727 -0.868478 0.402519 0.439019 -0.854540 0.447971 0.405693 -0.739153 0.360451 0.378169 -0.746064 0.384053 0.370108 -0.730587 0.406317 0.338839 -0.882550 0.462189 0.406089 -0.758964 0.372199 0.360878 -0.757604 0.338526 0.413470 -0.740403 0.316214 0.364816 0.415152 0.389607 -0.00000 -2.1574 5.0324 5.1591 7.5230 -71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248 22.0795 1.7724 -23.8519 -12.9167 3.3270 -16.6248 -75.6532 31.0128 57.2875 58.9899 90.4869 60.5198 -40.1524 -0.7630 28.0405 32.4665 -2557.2106 -1368.6490 -1617.8618 -26.8265 56.5871 -188.1932 -63.1051 -167.5634 -157.0741 -818.3022 -943.5995 -580.1608 -166.0085 191.2888 -43.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7456481 RMSD=1.601e-09 Dipole=-1.9776399,2.1978479,0.1370498 Quadrupole=6.5150597,-14.1412804,7.6262207,8.6598947,15.5913575,-8.693499 PG=C01 [X(H28O14)] 0 1.2089415858 1.8143497697 2.4947649219 0 -3.8469514461 0.4556697926 0.0980242156 0 0.4510631994 -2.2904001396 -1.7745454892 0 -1.8006495069 -0.4267992404 -2.9196126946 0 -1.9991384621 -0.1022402305 -3.8063930488 0 0.0614640304 0.960746501 -1.5278979136 0 0.6423353903 0.2152459312 -1.2509670131 0 -1.1415751816 0.1977195641 -2.5346695872 0 0.6607970535 1.7217356692 -1.6972962577 0 -3.8102124201 1.2377643124 0.692597388 0 -4.2367011536 0.952945416 1.5101829925 0 -0.2768940621 -2.7261243532 -2.2565811001 0 -0.8009437359 -1.9830643477 -2.6148082093 0 1.4393154363 -1.2356164714 -0.5880787701 0 0.8765603957 -1.3305611636 0.2101321689 0 2.3226362937 -0.9862771921 -0.2390135377 0 -0.3663248906 -1.3723283097 1.5688897671 0 -0.9749946094 -1.970158172 1.0768761836 0 -0.6923795932 -0.4594902138 1.4039289842 0 1.9781307094 -0.8795982706 2.9257750927 0 2.0643087924 -1.2878549151 3.7957248073 0 1.1543463246 -1.2372862629 2.5332363356 0 3.7352084051 -0.4091052256 0.7683994988 0 3.6174543999 0.5572414939 0.6690168289 0 3.2596313126 -0.6209590853 1.5951548289 0 -3.6984086688 -0.936458717 -1.0049825628 0 -3.0995897025 -0.714597535 -1.7553078222 0 -4.5279202653 -1.2237308046 -1.4067660145 0 -1.0566361083 1.2484573364 0.9735024086 0 -2.0359559455 1.3086616386 0.9212032091 0 -0.7313911517 1.2232439416 0.0455551613 0 -1.9885536557 -2.9567056188 -0.0142988618 0 -2.6708609384 -2.3117435709 -0.289771912 0 -1.3876184771 -2.9955839119 -0.7883598707 0 3.070736093 2.3292596561 0.5823516256 0 3.7183379386 2.9529888774 0.9339621449 0 2.3867976681 2.2209789449 1.2911533292 0 1.8551257579 3.0442101364 -1.779480421 0 1.4181734598 3.8963467666 -1.6585727382 0 1.4919717357 0.9144547028 2.7523663074 0 2.3104581302 2.8653341694 -0.9254040644 0 0.3607491455 1.6781014084 2.0257076045 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 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF116/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 CONF116 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 1286.7332259096 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) -0.0453173989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.757815 0.000000 5.970792 5.433263 0.000000 6.587554 3.751298 3.139171 0.000000 7.325960 4.355474 3.862633 0.964943 0.000000 4.269328 4.263149 3.283683 2.707327 3.250779 0.000000 4.112017 4.693749 2.566901 3.027338 3.688954 0.984821 0.000000 5.782182 3.783738 3.050414 0.986197 1.562905 1.744449 2.197848 0.000000 4.228761 5.014568 4.018357 3.488406 3.853626 0.983362 1.571325 2.504469 0.000000 5.363969 0.983127 6.057492 4.456139 5.031552 4.471825 4.964692 4.314924 5.092715 0.000000 5.600575 1.547055 6.579048 5.240337 5.863965 5.263480 5.654480 5.148884 5.904613 0.965122 0.000000 6.737871 5.330412 0.975774 2.836959 3.500402 3.773391 3.241589 3.061678 4.579904 6.074077 6.588182 0.000000 6.675907 4.752373 1.538837 1.874641 2.528447 3.254404 2.962378 2.208681 4.087060 5.510750 6.118834 0.977289 0.000000 4.342729 5.592477 1.870004 4.072789 4.844074 2.757851 1.783143 3.536193 3.253058 5.942667 6.435035 2.819732 3.112085 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6.116253 5.454394 7.249725 6.418782 7.107612 7.067363 6.646823 7.056056 4.428440 3.777439 4.054232 3.297561 4.134615 3.742487 0.964838 0.000000 3.052367 5.814580 4.490060 6.254794 7.171032 4.745372 4.085609 5.745796 5.186213 5.844713 5.908227 5.216075 5.557131 3.134297 2.341512 3.018820 1.805725 2.681824 2.300152 0.980127 1.557070 0.000000 3.782342 7.660704 4.559764 6.651877 7.342045 4.543773 3.746134 5.921277 4.480195 7.723425 8.121377 5.533177 5.873680 2.791824 3.054932 1.828488 4.288491 4.971726 4.473251 2.821871 3.567745 3.234406 0.000000 3.273318 7.486902 4.909796 6.572857 7.211818 4.199324 3.557335 5.748150 3.961983 7.458814 7.908976 5.874144 6.062912 3.088514 3.359594 2.209869 4.517024 5.257821 4.488709 3.137650 3.948790 3.572471 0.978554 0.000000 3.308377 7.341938 4.693609 6.784340 7.556484 4.741680 3.955994 6.090673 4.804414 7.365606 7.660248 5.636897 6.005613 2.908240 2.846199 2.091791 3.703080 4.474484 3.959928 1.865392 2.591535 2.385808 0.977026 1.540755 0.000000 6.625501 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6.337307 4.874017 6.765906 6.978056 6.448445 1.859782 2.209633 2.424895 4.108116 3.870000 4.046001 0.978471 0.000000 6.376245 4.329567 2.202407 3.363256 4.225390 4.277769 3.826767 3.647920 5.222574 5.097395 5.384371 1.860643 2.169170 3.336039 2.982582 4.255007 3.038853 2.168147 3.423632 5.440631 5.987151 4.537201 5.946152 6.308508 5.737327 3.102688 3.011434 3.658331 4.607124 4.676481 4.350236 0.980717 1.537185 0.000000 2.718223 7.183266 5.810242 6.602273 7.132804 3.921951 3.705029 5.657106 3.372490 6.967853 7.493581 6.695004 6.618752 4.091428 4.283368 3.496724 5.146688 5.924313 4.755329 4.120945 4.941880 4.494302 2.823965 1.856464 3.124939 7.681528 7.266542 8.620900 4.284429 5.218692 3.995947 7.341242 7.434073 7.078823 0.000000 3.166966 8.010555 6.745682 7.532080 8.030873 4.837614 4.661646 6.575840 4.217590 7.725239 8.222825 7.641582 7.575111 5.005494 5.191188 4.340700 5.982974 6.803321 5.596455 4.656647 5.376826 5.166250 3.366210 2.412463 3.663426 8.596246 8.195578 9.535448 5.070243 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3.851230 3.063799 4.162239 3.701765 3.724859 5.700682 5.656415 6.640903 1.816786 2.664697 2.306658 5.582319 5.520051 5.728796 3.138680 3.753751 2.222422 4.310321 4.428621 1.546239 3.730944 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3935128 0.2378203 0.2308667 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= 1.42D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 483 487 487 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74564809589 -1070.74564810 1 1.067086921025e+03 -5.104263949254e+03 1.679729705848e+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. PT10978.300S Tue Nov 5 06:11:05 2024 -19.13165 -19.13125 -19.13089 -19.12922 -19.12362 -19.12334 -19.11814 -19.11809 -19.11619 -19.11543 -19.11539 -19.11464 -19.11405 -19.11337 -1.03046 -1.02654 -1.02117 -1.01920 -1.01597 -1.01276 -1.01001 -1.00809 -1.00451 -1.00074 -0.99627 -0.99550 -0.99295 -0.98484 -0.54877 -0.54683 -0.54118 -0.53768 -0.53680 -0.53553 -0.53181 -0.53107 -0.52543 -0.52404 -0.52110 -0.51945 -0.51857 -0.51622 -0.44223 -0.43610 -0.42831 -0.41893 -0.41618 -0.41292 -0.40414 -0.40136 -0.39638 -0.39201 -0.38682 -0.38142 -0.37759 -0.36636 -0.33351 -0.33042 -0.32845 -0.32626 -0.32424 -0.32300 -0.32201 -0.32054 -0.31881 -0.31722 -0.31704 -0.31637 -0.31373 -0.31168 -0.00005 0.02389 0.03747 0.04355 0.06155 0.06346 0.07180 0.07570 0.09286 0.09495 0.09975 0.10809 0.11007 0.11588 0.12268 0.12689 0.13309 0.13482 0.14051 0.14475 0.14881 0.15181 0.15847 0.16050 0.16856 0.17021 0.17889 0.18153 0.18405 0.18489 0.18913 0.19793 0.19910 0.20247 0.20775 0.21138 0.22393 0.22683 0.22836 0.23076 0.23843 0.23917 0.24169 0.24431 0.24778 0.25170 0.25490 0.25848 0.26241 0.26259 0.26784 0.27083 0.27455 0.27622 0.27716 0.28469 0.28621 0.29039 0.29133 0.29461 0.29670 0.30168 0.30599 0.31253 0.31887 0.32854 0.33975 0.35256 0.35466 0.37272 0.39359 0.40525 0.41474 0.43919 0.45150 0.45598 0.46581 0.47057 0.48194 0.49344 0.50144 0.51208 0.52046 0.52211 0.53047 0.53676 0.54239 0.54800 0.56071 0.56283 0.57187 0.57748 0.58425 0.58682 0.59175 0.59442 0.60145 0.60962 0.61289 0.62944 0.63380 0.64462 0.65334 0.65590 0.66065 0.66901 0.67059 0.68526 0.69219 0.70639 0.70986 0.72062 0.94293 0.94637 0.95345 0.96588 0.97084 0.97857 0.98622 0.99344 0.99915 1.00373 1.01284 1.01578 1.01864 1.02955 1.03261 1.03708 1.04808 1.04982 1.05200 1.05789 1.06018 1.06992 1.07722 1.08366 1.09286 1.09626 1.10305 1.10832 1.11194 1.11714 1.12302 1.12747 1.13750 1.14080 1.14776 1.15166 1.16729 1.17815 1.18395 1.19724 1.21186 1.22332 1.23210 1.25100 1.25978 1.27298 1.28585 1.28598 1.29310 1.29590 1.31215 1.31519 1.31941 1.32706 1.33941 1.34567 1.35688 1.35919 1.36915 1.37549 1.38568 1.38908 1.39446 1.40499 1.41618 1.42177 1.43219 1.44030 1.45031 1.45482 1.46735 1.47188 1.47539 1.48168 1.48797 1.50510 1.50868 1.51915 1.52884 1.54970 1.56364 1.57376 1.57964 1.58277 1.59523 1.59893 1.60997 1.62204 1.62414 1.63203 1.64401 1.64771 1.66187 1.67312 1.68054 1.69469 1.71472 1.72191 1.72347 1.73948 1.74320 1.75931 1.76300 1.77313 1.78562 1.79014 1.80321 1.82844 1.83748 1.85358 1.86474 1.89026 2.02112 2.02433 2.03786 2.04311 2.04531 2.05014 2.19795 2.23826 2.24988 2.26160 2.26900 2.28080 2.29900 2.31542 2.31798 2.33134 2.34824 2.36100 2.38107 2.38307 2.39930 2.41579 2.42251 2.42966 2.44320 2.45162 2.46568 2.50645 2.54815 2.55923 2.58203 2.58524 2.60254 2.61053 2.67060 2.68468 2.69685 2.70559 2.71036 2.71203 2.72553 2.73432 2.73515 2.76435 2.77365 2.77889 2.79692 2.81153 2.81980 2.83310 2.83603 2.84793 2.86173 2.87043 2.88423 2.91606 3.06956 3.07614 3.08081 3.08282 3.09060 3.09673 3.09875 3.10415 3.10927 3.11389 3.12087 3.12339 3.12707 3.13285 3.14239 3.14613 3.15080 3.15733 3.15978 3.16133 3.16570 3.16901 3.17587 3.18111 3.18400 3.19092 3.21649 3.22430 3.29830 3.30352 3.31161 3.32043 3.32312 3.33204 3.33880 3.34131 3.35341 3.36166 3.36997 3.37436 3.38152 3.40979 3.68567 3.69073 3.70187 3.71089 3.71606 3.72234 3.73335 3.74187 3.74458 3.76964 3.77510 3.78598 3.80532 3.83412 3.89980 3.90035 3.91690 3.92188 3.92790 3.92967 3.93236 3.93649 3.94921 3.95464 3.97413 3.98314 4.00652 4.02579 5.01023 5.01199 5.01778 5.02266 5.03737 5.04318 5.04776 5.06250 5.06949 5.07744 5.09068 5.10414 5.11980 5.14517 5.35920 5.39052 5.39438 5.40135 5.42992 5.43701 5.44517 5.46164 5.48994 5.49330 5.49768 5.52469 5.54062 5.57087 5.64729 5.66018 5.66495 5.66590 5.66917 5.68134 5.71156 5.72848 5.73867 5.75047 5.75597 5.76750 5.78862 5.79874 49.88012 49.88563 49.90801 49.91335 49.91451 49.92064 49.92970 49.93783 49.94397 49.94643 49.95850 49.96463 49.97300 50.00120 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 -0.730790 0.404815 0.372690 -0.741929 0.354387 -0.864546 0.408858 0.400018 0.477722 -0.726460 0.313357 -0.723785 0.361727 -0.868478 0.402519 0.439019 -0.854540 0.447971 0.405693 -0.739153 0.360451 0.378169 -0.746064 0.384053 0.370108 -0.730587 0.406317 0.338839 -0.882550 0.462189 0.406089 -0.758964 0.372199 0.360878 -0.757604 0.338526 0.413470 -0.740403 0.316214 0.364816 0.415152 0.389607 -0.00000 -2.1574 5.0324 5.1591 7.5230 -71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248 22.0795 1.7724 -23.8519 -12.9167 3.3270 -16.6248 -75.6532 31.0128 57.2875 58.9899 90.4869 60.5198 -40.1524 -0.7630 28.0405 32.4665 -2557.2106 -1368.6490 -1617.8618 -26.8265 56.5871 -188.1932 -63.1051 -167.5634 -157.0741 -818.3022 -943.5995 -580.1608 -166.0085 191.2888 -43.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7456481 RMSD=1.601e-09 Dipole=-1.9776399,2.1978479,0.1370498 Quadrupole=6.5150597,-14.1412804,7.6262207,8.6598947,15.5913575,-8.693499 PG=C01 [X(H28O14)] 0 1.2089415858 1.8143497697 2.4947649219 0 -3.8469514461 0.4556697926 0.0980242156 0 0.4510631994 -2.2904001396 -1.7745454892 0 -1.8006495069 -0.4267992404 -2.9196126946 0 -1.9991384621 -0.1022402305 -3.8063930488 0 0.0614640304 0.960746501 -1.5278979136 0 0.6423353903 0.2152459312 -1.2509670131 0 -1.1415751816 0.1977195641 -2.5346695872 0 0.6607970535 1.7217356692 -1.6972962577 0 -3.8102124201 1.2377643124 0.692597388 0 -4.2367011536 0.952945416 1.5101829925 0 -0.2768940621 -2.7261243532 -2.2565811001 0 -0.8009437359 -1.9830643477 -2.6148082093 0 1.4393154363 -1.2356164714 -0.5880787701 0 0.8765603957 -1.3305611636 0.2101321689 0 2.3226362937 -0.9862771921 -0.2390135377 0 -0.3663248906 -1.3723283097 1.5688897671 0 -0.9749946094 -1.970158172 1.0768761836 0 -0.6923795932 -0.4594902138 1.4039289842 0 1.9781307094 -0.8795982706 2.9257750927 0 2.0643087924 -1.2878549151 3.7957248073 0 1.1543463246 -1.2372862629 2.5332363356 0 3.7352084051 -0.4091052256 0.7683994988 0 3.6174543999 0.5572414939 0.6690168289 0 3.2596313126 -0.6209590853 1.5951548289 0 -3.6984086688 -0.936458717 -1.0049825628 0 -3.0995897025 -0.714597535 -1.7553078222 0 -4.5279202653 -1.2237308046 -1.4067660145 0 -1.0566361083 1.2484573364 0.9735024086 0 -2.0359559455 1.3086616386 0.9212032091 0 -0.7313911517 1.2232439416 0.0455551613 0 -1.9885536557 -2.9567056188 -0.0142988618 0 -2.6708609384 -2.3117435709 -0.289771912 0 -1.3876184771 -2.9955839119 -0.7883598707 0 3.070736093 2.3292596561 0.5823516256 0 3.7183379386 2.9529888774 0.9339621449 0 2.3867976681 2.2209789449 1.2911533292 0 1.8551257579 3.0442101364 -1.779480421 0 1.4181734598 3.8963467666 -1.6585727382 0 1.4919717357 0.9144547028 2.7523663074 0 2.3104581302 2.8653341694 -0.9254040644 0 0.3607491455 1.6781014084 2.0257076045 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2089,1.8143,2.4948;-3.847,.4557,.098;.4511,-2.2904,-1.7745;-1.8007,-.4268,-2.9196;-1.9991,-.1022,-3.8064;.0615,.9607,-1.5279;.6423,.2152,-1.251;-1.1416,.1977,-2.5347;.6608,1.7217,-1.6973;-3.8102,1.2378,.6926;-4.2367,.9529,1.5102;-.2769,-2.7261,-2.2566;-.8009,-1.9831,-2.6148;1.4393,-1.2356,-.5881;.8766,-1.3306,.2101;2.3226,-.9863,-.239;-.3663,-1.3723,1.5689;-.975,-1.9702,1.0769;-.6924,-.4595,1.4039;1.9781,-.8796,2.9258;2.0643,-1.2879,3.7957;1.1543,-1.2373,2.5332;3.7352,-.4091,.7684;3.6175,.5572,.669;3.2596,-.621,1.5952;-3.6984,-.9365,-1.005;-3.0996,-.7146,-1.7553;-4.5279,-1.2237,-1.4068;-1.0566,1.2485,.9735;-2.036,1.3087,.9212;-.7314,1.2232,.0456;-1.9886,-2.9567,-.0143;-2.6709,-2.3117,-.2898;-1.3876,-2.9956,-.7884;3.0707,2.3293,.5824;3.7183,2.953,.934;2.3868,2.221,1.2912;1.8551,3.0442,-1.7795;1.4182,3.8963,-1.6586;1.492,.9145,2.7524;2.3105,2.8653,-.9254;.3607,1.6781,2.0257; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF116/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 CONF116 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 1286.7332259096 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) -0.0453173989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.757815 0.000000 5.970792 5.433263 0.000000 6.587554 3.751298 3.139171 0.000000 7.325960 4.355474 3.862633 0.964943 0.000000 4.269328 4.263149 3.283683 2.707327 3.250779 0.000000 4.112017 4.693749 2.566901 3.027338 3.688954 0.984821 0.000000 5.782182 3.783738 3.050414 0.986197 1.562905 1.744449 2.197848 0.000000 4.228761 5.014568 4.018357 3.488406 3.853626 0.983362 1.571325 2.504469 0.000000 5.363969 0.983127 6.057492 4.456139 5.031552 4.471825 4.964692 4.314924 5.092715 0.000000 5.600575 1.547055 6.579048 5.240337 5.863965 5.263480 5.654480 5.148884 5.904613 0.965122 0.000000 6.737871 5.330412 0.975774 2.836959 3.500402 3.773391 3.241589 3.061678 4.579904 6.074077 6.588182 0.000000 6.675907 4.752373 1.538837 1.874641 2.528447 3.254404 2.962378 2.208681 4.087060 5.510750 6.118834 0.977289 0.000000 4.342729 5.592477 1.870004 4.072789 4.844074 2.757851 1.783143 3.536193 3.253058 5.942667 6.435035 2.819732 3.112085 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5677,-.0534,2.0973;-3.1238,.8159,2.1623;-1.0725,-.9436,-2.5511;-2.723,1.5119,-1.502;-3.0802,2.2979,-1.9331;-.1241,1.6357,-.7538;.1977,.7954,-1.1541;-1.791,1.7252,-1.2602;.6157,2.2776,-.842;-2.5986,1.1214,2.9352;-2.7901,.4867,3.6366;-2.0277,-.9391,-2.7501;-2.3293,-.0627,-2.4401;.5787,-.8664,-1.6766;.3329,-1.3171,-.8404;1.5534,-.9696,-1.7354;-.2871,-1.9494,.7747;-1.2026,-2.0876,.4391;-.2885,-1.0669,1.2082;2.386,-2.602,.87;2.6096,-3.4328,1.3066;1.4077,-2.571,.8195;3.3329,-1.2387,-1.4121;3.5536,-.3755,-1.0074;3.1291,-1.8124,-.6479;-3.8894,.2698,.6483;-3.5492,.7933,-.114;-4.8499,.3644,.6244;-.121,.6207,1.8073;-.9621,.8247,2.2724;-.1693,1.0756,.9366;-2.8176,-2.1587,-.3212;-3.2634,-1.3887,.0857;-2.5799,-1.8362,-1.2164;3.7057,1.1964,-.0315;4.616,1.4291,.1904;3.3196,.8002,.7906;2.1063,3.2552,-.9094;2.0853,3.9428,-.2323;2.5687,-.9714,1.7604;2.7277,2.574,-.5648;1.6236,.205,2.0977; 0.3935128 0.2378203 0.2308667 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= 7.69D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 862 857 858 861 862 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75660117149 -1070.78295355092 -0.026352379433 -1070.78306147556 -0.000107924636 -1070.78308070838 -0.000019232823 -1070.78309075491 -0.000010046529 -1070.78309083979 -0.000000084882 -1070.78309085949 -0.000000019698 -1070.78309085995 -0.000000000456 -1070.78309086 8 1.066990186287e+03 -5.104583660507e+03 1.680108709073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.23252 0.23505 0.23654 0.24126 0.24387 0.24748 0.25076 0.25400 0.25840 0.25926 0.26511 0.26741 0.27085 0.27341 0.27401 0.28010 0.28355 0.28626 0.28752 0.29090 0.29317 0.29708 0.29996 0.30648 0.30860 0.31697 0.32283 0.33677 0.34651 0.35728 0.38329 0.39037 0.39979 0.40996 0.43018 0.43504 0.44764 0.45346 0.45686 0.46820 0.47437 0.48201 0.48942 0.49369 0.49994 0.50734 0.51213 0.51621 0.52220 0.52794 0.53006 0.53490 0.53881 0.54181 0.54436 0.55267 0.55326 0.55805 0.56220 0.56972 0.57619 0.58147 0.58254 0.59155 0.60087 0.60883 0.61433 0.61614 0.62807 0.63202 0.63779 0.64034 0.65370 0.65586 0.66098 0.66668 0.67630 0.68837 0.69315 0.70211 0.70626 0.71147 0.71816 0.72216 0.72459 0.73780 0.74465 0.75880 0.76305 0.77433 0.77810 0.78700 0.79391 0.80166 0.80784 0.81448 0.82012 0.82275 0.83514 0.83855 0.84545 0.84814 0.85148 0.86145 0.86362 0.86943 0.87023 0.87041 0.87748 0.88554 0.89131 0.89408 0.90019 0.90661 0.91478 0.91840 0.92335 0.92702 0.93697 0.93745 0.94239 0.95179 0.95567 0.95927 0.96360 0.97014 0.97281 0.97847 0.98704 0.99008 0.99527 0.99663 1.00335 1.01182 1.01338 1.01494 1.01924 1.02568 1.03213 1.03347 1.04091 1.04260 1.04857 1.05164 1.05424 1.05962 1.06758 1.07041 1.07489 1.07664 1.08296 1.08456 1.09197 1.09730 1.09945 1.10585 1.11592 1.12690 1.12843 1.13182 1.13804 1.13987 1.14548 1.15831 1.16308 1.17417 1.17608 1.17924 1.18982 1.19423 1.19825 1.20429 1.21498 1.21781 1.22690 1.23604 1.24594 1.25206 1.25884 1.26533 1.26561 1.26943 1.28154 1.28838 1.29117 1.29546 1.30156 1.30847 1.31672 1.32672 1.33141 1.34152 1.34872 1.35358 1.36676 1.37012 1.37699 1.38519 1.38734 1.39611 1.40712 1.41191 1.42344 1.43249 1.44341 1.44939 1.45980 1.46605 1.46971 1.48254 1.49144 1.49596 1.50777 1.51738 1.52067 1.52698 1.53162 1.54498 1.54971 1.55080 1.56641 1.56948 1.57044 1.57817 1.58342 1.59078 1.59684 1.60281 1.62195 1.64684 1.65124 1.66233 1.67082 1.68267 1.69580 1.70674 1.71328 1.73628 1.73962 1.76780 1.77748 1.79535 1.80354 1.81349 1.81382 1.82019 1.84944 1.88113 1.89079 1.91179 1.92181 1.92374 1.95918 1.98161 1.99618 2.01319 2.03944 2.06155 2.07740 2.09447 2.13782 2.15543 2.17432 2.18235 2.19321 2.20660 2.21438 2.22590 2.22900 2.24477 2.26247 2.27506 2.28343 2.28843 2.30538 2.32789 2.32932 2.34296 2.35583 2.38227 2.39444 2.41054 2.70316 2.71415 2.72137 2.73682 2.74419 2.74742 2.75867 2.76009 2.76972 2.79172 2.80211 2.81049 2.81388 2.81577 2.85329 2.86154 2.88746 2.90834 2.92928 2.93387 2.95015 2.95911 2.97632 3.02541 3.04005 3.04391 3.05617 3.08729 3.12884 3.13301 3.13842 3.15347 3.16648 3.17733 3.18519 3.19747 3.20211 3.21695 3.22647 3.23607 3.24735 3.25666 3.25895 3.27219 3.27943 3.28815 3.30223 3.31447 3.31666 3.31771 3.33097 3.34700 3.35340 3.35669 3.36818 3.37783 3.37945 3.39087 3.39624 3.39876 3.40639 3.40914 3.41688 3.42563 3.43094 3.43272 3.43636 3.44043 3.45531 3.46037 3.47196 3.47433 3.48015 3.49172 3.49478 3.49951 3.50280 3.50921 3.52474 3.52581 3.53112 3.54374 3.55320 3.56181 3.56358 3.57943 3.58356 3.58662 3.59322 3.60397 3.61435 3.62341 3.62571 3.62891 3.64329 3.67436 3.70864 3.72817 3.78646 3.79334 3.81297 3.82175 3.82653 3.87842 3.93291 3.94125 3.95641 3.97441 3.97601 3.98123 3.99813 4.02978 4.04806 4.05261 4.05905 4.07028 4.08560 4.09617 4.11061 4.12201 4.12438 4.14273 4.14818 4.16293 4.17621 4.18293 4.18814 4.19520 4.20200 4.20808 4.22727 4.23210 4.23852 4.24182 4.25180 4.26970 4.27316 4.28709 4.29996 4.30831 4.32348 4.33942 4.34789 4.35267 4.36280 4.36696 4.37105 4.39342 4.40054 4.41558 4.45821 4.47424 4.48924 4.50481 4.63005 4.64713 4.64920 4.65435 4.65599 4.66620 4.74228 4.76234 4.77026 4.77630 4.78186 4.78632 4.80213 4.80630 4.83914 4.84182 4.85542 4.86784 4.88035 4.88399 4.88710 4.89965 4.90402 4.90845 4.92813 4.94943 4.97025 5.00086 5.02837 5.03311 5.03451 5.03643 5.04109 5.05254 5.09236 5.12411 5.14766 5.15217 5.15589 5.16852 5.17477 5.18360 5.18872 5.19794 5.20790 5.21532 5.22063 5.23462 5.24403 5.24759 5.24891 5.26466 5.27133 5.27816 5.28306 5.28553 5.29334 5.30068 5.30412 5.31061 5.31829 5.32544 5.33601 5.34070 5.34723 5.35209 5.35715 5.35885 5.36736 5.37376 5.37693 5.38559 5.39002 5.39766 5.40184 5.40969 5.41238 5.41926 5.43283 5.43826 5.44296 5.44651 5.45017 5.45502 5.45643 5.46230 5.47300 5.47670 5.48481 5.49089 5.50391 5.51418 5.53494 5.54705 5.55808 5.56944 5.57929 5.58152 5.58324 5.58974 5.59607 5.59890 5.60464 5.60638 5.60851 5.61141 5.61888 5.62065 5.62350 5.63896 5.64681 5.66072 5.66866 5.67746 5.68801 5.69289 5.71272 5.72265 5.73256 5.73962 5.74888 5.75558 5.76542 5.77624 5.79110 5.79350 5.81675 5.83305 5.85741 5.87361 5.89246 5.90589 5.90935 5.91660 5.94089 5.96171 5.97251 5.97806 6.00375 6.02737 6.93948 6.95315 6.96245 6.96462 6.98068 6.98518 6.99188 6.99554 6.99691 6.99995 7.00241 7.01014 7.01834 7.02390 7.03030 7.03604 7.04482 7.06254 7.07009 7.08611 7.09195 7.10460 7.11663 7.12675 7.14033 7.15251 7.15849 7.21078 14.36363 14.36945 14.37476 14.37609 14.37800 14.38097 14.38395 14.38622 14.38771 14.38993 14.39293 14.39387 14.39642 14.39730 14.40105 14.40181 14.40385 14.40869 14.41686 14.41930 14.42860 14.43180 14.43799 14.44214 14.44823 14.45137 14.45941 14.46524 14.46774 14.47375 14.47606 14.47940 14.48333 14.49594 14.50491 14.51193 14.51917 14.52197 14.54681 14.55718 14.57903 14.60556 14.66651 14.67373 14.67759 14.67891 14.68947 14.69209 14.69336 14.69992 14.71050 14.71207 14.71593 14.71707 14.73477 14.75215 15.05215 15.05302 15.06142 15.06605 15.07011 15.07059 15.07822 15.08156 15.08665 15.08937 15.08982 15.10523 15.11337 15.12088 50.00681 50.01361 50.02726 50.03285 50.04405 50.05583 50.05700 50.06479 50.06655 50.08277 50.08404 50.11339 50.12370 50.15005 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 -0.810727 0.491220 0.365637 -0.757396 0.313726 -0.917313 0.459656 0.457960 0.481213 -0.792631 0.290075 -0.775306 0.391038 -0.880495 0.458941 0.435407 -0.895275 0.459520 0.434712 -0.687248 0.316327 0.383118 -0.814598 0.418770 0.383270 -0.762336 0.465049 0.298921 -0.897134 0.461047 0.454194 -0.813629 0.404948 0.395380 -0.794997 0.297310 0.494226 -0.806882 0.291744 0.397444 0.500317 0.404795 -0.00000 -2.0911 4.8879 4.9353 7.2541 -70.9006 -90.6167 -115.5191 -12.5592 3.1463 -16.0649 21.4448 1.7288 -23.1736 -12.5592 3.1463 -16.0649 -73.2957 29.5668 55.2762 56.7280 87.3486 57.6291 -38.5592 -0.5571 26.7667 31.1648 -2553.1058 -1357.9616 -1597.8120 -26.3635 55.9117 -183.2750 -63.8683 -162.5114 -147.6906 -811.0063 -929.4671 -571.6473 -162.0721 186.0032 -42.1272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7830909 RMSD=6.654e-09 Dipole=-1.9048198,2.1223741,0.1112105 Quadrupole=6.3897698,-13.7150442,7.3252744,8.3645212,15.1310755,-8.4529069 PG=C01 [X(H28O14)] 0 1.2089415858 1.8143497697 2.4947649219 0 -3.8469514461 0.4556697926 0.0980242156 0 0.4510631994 -2.2904001396 -1.7745454892 0 -1.8006495069 -0.4267992404 -2.9196126946 0 -1.9991384621 -0.1022402305 -3.8063930488 0 0.0614640304 0.960746501 -1.5278979136 0 0.6423353903 0.2152459312 -1.2509670131 0 -1.1415751816 0.1977195641 -2.5346695872 0 0.6607970535 1.7217356692 -1.6972962577 0 -3.8102124201 1.2377643124 0.692597388 0 -4.2367011536 0.952945416 1.5101829925 0 -0.2768940621 -2.7261243532 -2.2565811001 0 -0.8009437359 -1.9830643477 -2.6148082093 0 1.4393154363 -1.2356164714 -0.5880787701 0 0.8765603957 -1.3305611636 0.2101321689 0 2.3226362937 -0.9862771921 -0.2390135377 0 -0.3663248906 -1.3723283097 1.5688897671 0 -0.9749946094 -1.970158172 1.0768761836 0 -0.6923795932 -0.4594902138 1.4039289842 0 1.9781307094 -0.8795982706 2.9257750927 0 2.0643087924 -1.2878549151 3.7957248073 0 1.1543463246 -1.2372862629 2.5332363356 0 3.7352084051 -0.4091052256 0.7683994988 0 3.6174543999 0.5572414939 0.6690168289 0 3.2596313126 -0.6209590853 1.5951548289 0 -3.6984086688 -0.936458717 -1.0049825628 0 -3.0995897025 -0.714597535 -1.7553078222 0 -4.5279202653 -1.2237308046 -1.4067660145 0 -1.0566361083 1.2484573364 0.9735024086 0 -2.0359559455 1.3086616386 0.9212032091 0 -0.7313911517 1.2232439416 0.0455551613 0 -1.9885536557 -2.9567056188 -0.0142988618 0 -2.6708609384 -2.3117435709 -0.289771912 0 -1.3876184771 -2.9955839119 -0.7883598707 0 3.070736093 2.3292596561 0.5823516256 0 3.7183379386 2.9529888774 0.9339621449 0 2.3867976681 2.2209789449 1.2911533292 0 1.8551257579 3.0442101364 -1.779480421 0 1.4181734598 3.8963467666 -1.6585727382 0 1.4919717357 0.9144547028 2.7523663074 0 2.3104581302 2.8653341694 -0.9254040644 0 0.3607491455 1.6781014084 2.0257076045