Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF12 gas 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 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:-1.4878,-.9087,.5131;2.373,-2.7466,-2.4899;1.6781,1.7859,.5477;-1.076,1.3674,-.8736;-1.3425,2.0751,-.2343;.5632,.7812,3.7553;1.0062,-.0808,3.6071;-1.3216,.5214,-.4301;-.3777,.6294,3.5622;1.706,-2.1426,-2.1584;1.9694,-1.2292,-2.4623;1.5783,1.2047,-.2331;.6444,1.3358,-.5093;1.7367,-1.612,3.1276;1.5949,-1.6744,2.1623;2.6853,-1.6441,3.2543;1.2129,-1.3703,.4689;1.4458,-.4304,.2771;1.4349,-1.8503,-.3515;-1.5272,2.9639,1.2205;-.611,3.0566,1.5309;-1.9109,2.3071,1.8196;-2.0444,.4861,2.7186;-2.7851,.1435,3.2206;-1.9183,-.1177,1.949;-.9471,-2.0447,-3.1926;-.9318,-1.0939,-3.382;-.0441,-2.2449,-2.8949;1.2088,2.6236,2.0728;1.7252,3.2969,2.5182;1.0153,1.9072,2.7534;-2.5694,-2.6167,-1.1704;-1.9969,-2.4541,-1.9627;-3.4721,-2.4906,-1.4649;-.5617,.8155,-3.4076;-.8487,1.1348,-2.5199;-.9657,1.3922,-4.0574;2.2058,.3385,-2.852;2.2643,.8026,-2.0012;-.552,-1.2057,.5501;1.3493,.6127,-3.2203;-1.9766,-1.5786,-.034; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520697/Gau-3509672.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520697/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF12 gas 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 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 10 11 12 12 12 14 14 15 17 17 17 20 20 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 8 25 40 42 10 12 29 5 8 13 36 20 7 9 31 14 23 11 19 28 38 13 18 39 15 16 17 18 19 40 21 22 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7212 1.695 0.9825 0.9935 0.959 0.9784 1.8022 0.9902 0.9862 1.7589 1.6781 1.7148 0.9805 0.9724 1.5736 1.7629 1.8735 0.998 1.8503 1.9015 1.6327 0.9826 1.718 1.9387 0.9776 0.9576 1.7624 0.9872 0.9761 1.7743 0.9717 0.9683 0.9582 0.9863 0.9697 0.9716 1.6681 0.9583 1.0069 0.991 0.9578 1.6494 0.9861 0.9582 1.9308 0.971 0.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 40 12 5 5 5 8 8 13 4 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 15 15 15 15 18 18 19 10 5 5 21 9 9 24 27 27 28 10 3 3 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 19 20 20 20 23 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 39 41 25 40 42 40 42 42 29 8 13 36 13 36 36 20 9 31 31 23 11 19 28 19 28 28 13 18 39 18 39 39 15 16 16 18 19 40 19 40 40 17 21 22 22 24 25 25 28 33 33 26 30 31 31 34 42 42 37 41 41 39 41 41 38 38 95.7972 100.3601 107.8185 110.56 131.0119 106.5867 157.6375 104.8183 98.1896 140.2537 97.7627 110.8481 93.9102 161.2856 105.6627 113.7697 105.2688 164.1771 106.7161 122.6116 118.1913 101.0318 100.0346 104.5906 104.0121 109.6492 144.5731 97.8826 96.1736 95.7776 105.3045 113.8053 105.7957 107.4464 132.3355 100.8143 104.5483 98.9307 108.0812 158.7165 102.6405 102.4727 103.9314 118.6352 106.5306 106.7812 104.3142 113.2413 107.9619 164.3507 125.4182 106.9419 106.8091 106.0826 103.88 117.8864 107.0342 103.5788 123.1108 104.9773 103.5141 104.4957 151.2894 159.8379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 1 10 4 14 12 1 6 26 4 1 1 6 1 10 4 14 12 1 6 26 4 1 1 7 8 11 13 15 18 25 31 33 36 40 42 7 8 11 13 15 18 25 31 33 36 40 42 14 4 38 12 17 17 23 29 32 35 17 32 14 4 38 12 17 17 23 29 32 35 17 32 1 2 1 2 9 6 3 1 3 10 6 2 1 2 1 2 9 6 3 1 3 10 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0133 171.9096 176.5739 167.1055 183.2921 168.8078 175.4223 173.4448 165.3589 177.0972 170.3059 176.6997 190.3164 181.4993 187.6242 173.6309 169.6464 176.5199 176.1293 179.5518 180.6234 193.048 185.8213 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 25 25 25 40 40 40 42 42 42 8 8 8 25 25 25 42 42 42 8 8 40 40 42 42 8 8 25 25 40 40 29 29 29 12 12 8 13 36 5 5 5 8 8 8 36 36 36 5 5 8 8 13 13 4 4 9 9 31 31 7 31 7 7 9 9 6 6 2 2 19 19 28 28 2 11 28 2 11 19 3 3 3 13 13 13 39 39 39 3 13 18 7 7 7 16 16 16 15 18 40 5 27 33 27 27 28 28 36 37 11 41 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 26 26 26 26 26 26 35 35 38 38 38 38 4 4 4 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 12 12 12 29 29 5 5 5 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 20 20 14 14 14 14 9 9 29 29 29 29 23 23 38 38 38 38 38 38 19 19 19 28 28 28 17 17 17 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 19 21 28 28 32 32 32 32 41 41 39 39 41 41 5 13 36 5 13 36 5 13 36 15 18 19 15 18 19 15 18 19 9 24 9 24 9 24 33 34 33 34 33 34 13 18 39 30 31 20 20 20 3 18 39 3 18 39 3 18 39 37 41 37 41 37 41 21 22 15 16 15 16 23 23 3 30 3 30 24 25 39 41 39 41 39 41 17 17 17 26 26 26 15 19 40 15 19 40 15 19 40 38 38 38 18 19 40 18 19 40 10 10 10 22 10 10 34 42 34 42 38 38 12 12 35 35 -4.2402 94.5597 -170.4431 -115.6975 -16.8976 78.0996 133.2579 -127.9422 -32.945 131.1832 22.1359 -84.8123 34.2494 -74.7979 178.2539 -118.7851 132.1676 25.2194 -95.2184 134.7991 6.5357 -123.4467 146.7209 16.7384 45.8509 -69.1076 160.2487 45.2902 -58.1594 -173.1179 36.8291 -67.0099 159.6503 -172.2656 61.749 48.4207 -51.9042 -158.2131 6.605 117.7727 -145.9572 -99.2352 11.9326 108.2027 149.271 -99.5612 -3.2911 -23.9763 108.4021 133.0004 -94.6213 -128.7776 3.6007 53.3913 -54.2051 65.2248 179.649 -47.1739 67.2504 -91.517 29.1777 27.4536 -110.8736 -86.7686 134.9043 176.1571 55.8133 -121.8039 130.0815 8.0793 -100.0352 113.9501 5.8355 146.9527 28.7477 -74.796 -154.942 -39.7118 64.5801 -13.9163 -161.3507 89.2681 -120.8182 91.7474 -17.6338 142.6042 -4.8302 -114.2113 -170.5016 -45.5982 53.0052 43.5518 172.9056 -57.8883 -74.2512 55.1026 -175.6913 -159.7543 -28.8 75.8812 -106.4798 28.5123 -92.207 70.8018 -53.0116 -175.7036 60.4831 50.3849 171.5369 -50.2975 58.3063 44.5944 -65.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1300.3335313631 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= 1.45D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 23 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00188 0.00270 0.00389 0.00456 0.00469 0.00541 0.00617 0.00664 0.00703 0.00763 0.00882 0.00992 0.01024 0.01203 0.01344 0.01382 0.01457 0.01573 0.01732 0.01779 0.02020 0.02102 0.02267 0.02422 0.02511 0.02723 0.02874 0.03111 0.03161 0.03469 0.03511 0.03605 0.03873 0.04016 0.04084 0.04199 0.04382 0.04580 0.04676 0.04798 0.04913 0.05053 0.05127 0.05179 0.05343 0.05482 0.05625 0.05714 0.05753 0.05915 0.05994 0.06042 0.06249 0.06418 0.06577 0.06607 0.06791 0.06904 0.07089 0.07181 0.07323 0.07460 0.07582 0.07804 0.07932 0.08010 0.08094 0.08409 0.08551 0.08794 0.09045 0.09250 0.09586 0.10195 0.10749 0.11286 0.11391 0.11626 0.11946 0.12139 0.12264 0.12793 0.13248 0.14027 0.15456 0.15952 0.16491 0.17128 0.17709 0.21929 0.39074 0.41420 0.43106 0.43658 0.44540 0.45744 0.46731 0.47449 0.48050 0.48528 0.49048 0.49733 0.50182 0.50350 0.50736 0.51298 0.51645 0.51981 0.52275 0.53428 0.54260 0.54361 0.55355 0.55740 0.55902 0.55919 0.55940 0.56005 0.61385 -2.19907269e-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 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 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 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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 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 10 11 12 12 12 14 14 15 17 17 17 20 20 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 8 25 40 42 10 12 29 5 8 13 36 20 7 9 31 14 23 11 19 28 38 13 18 39 15 16 17 18 19 40 21 22 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7756 1.725 0.9826 0.9861 0.9619 0.9783 1.8399 0.988 0.9846 1.7847 1.7123 1.7596 0.9796 0.9742 1.6319 1.7916 1.8839 0.9975 1.8684 1.8994 1.6688 0.9834 1.7645 1.9012 0.9807 0.9607 1.7751 0.9861 0.9772 1.812 0.9741 0.9729 0.9618 0.9883 0.9736 0.9742 1.7053 0.9617 1.0017 0.9894 0.9602 1.7212 0.988 0.9618 1.9152 0.9749 0.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 25 25 40 12 5 5 5 8 8 13 4 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 15 15 15 15 18 18 19 10 5 5 21 9 9 24 27 27 28 10 3 3 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 19 20 20 20 23 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 39 41 25 40 42 40 42 42 29 8 13 36 13 36 36 20 9 31 31 23 11 19 28 19 28 28 13 18 39 18 39 39 15 16 16 18 19 40 19 40 40 17 21 22 22 24 25 25 28 33 33 26 30 31 31 34 42 42 37 41 41 39 41 41 38 38 94.5969 101.1033 108.2739 113.2825 129.125 106.1346 157.6665 104.7334 96.2899 139.8835 99.1934 111.6701 94.0592 159.2514 105.7438 116.7038 108.5669 164.4658 107.2065 125.7924 121.0037 100.2189 98.3209 99.3515 104.4538 112.7582 142.5556 98.4705 97.7345 92.9391 107.831 125.8886 106.9747 107.5814 130.0797 98.9108 104.8494 100.3409 111.4017 159.2932 105.9652 102.7541 104.4984 119.5384 105.6469 106.9718 104.9373 116.0292 111.7524 164.9286 126.7742 104.7337 107.0497 107.4206 104.7255 132.3892 107.1153 104.9451 124.6757 107.5446 106.978 104.3899 152.2036 160.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 1 10 4 14 12 1 6 26 4 1 1 6 1 10 4 14 12 1 6 26 4 1 7 8 11 13 15 18 25 31 33 36 40 42 7 8 11 13 15 18 25 31 33 36 40 14 4 38 12 17 17 23 29 32 35 17 32 14 4 38 12 17 17 23 29 32 35 17 1 2 1 2 9 6 3 1 3 10 6 2 1 2 1 2 9 6 3 1 3 10 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.2454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9057 167.7391 174.6151 162.976 181.6599 166.1029 171.8465 170.6551 162.264 176.4382 165.2804 177.5011 191.7953 182.1876 187.0726 178.0697 168.4505 176.9648 175.4355 182.8466 180.6474 194.3058 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 25 25 25 40 40 40 42 42 42 8 8 8 25 25 25 42 42 42 8 8 40 40 42 42 8 8 25 25 40 40 29 29 29 12 12 8 13 36 5 5 5 8 8 8 36 36 36 5 5 8 8 13 13 4 4 9 9 31 31 7 31 7 7 9 9 6 6 2 2 19 19 28 28 2 11 28 2 11 19 3 3 3 13 13 13 39 39 39 3 13 18 7 7 7 16 16 16 15 18 40 5 27 33 27 27 28 28 36 37 11 41 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 26 26 26 26 26 26 35 35 38 38 38 4 4 4 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 12 12 12 29 29 5 5 5 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 20 20 14 14 14 14 9 9 29 29 29 29 23 23 38 38 38 38 38 38 19 19 19 28 28 28 17 17 17 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 19 21 28 28 32 32 32 32 41 41 39 39 41 5 13 36 5 13 36 5 13 36 15 18 19 15 18 19 15 18 19 9 24 9 24 9 24 33 34 33 34 33 34 13 18 39 30 31 20 20 20 3 18 39 3 18 39 3 18 39 37 41 37 41 37 41 21 22 15 16 15 16 23 23 3 30 3 30 24 25 39 41 39 41 39 41 17 17 17 26 26 26 15 19 40 15 19 40 15 19 40 38 38 38 18 19 40 18 19 40 10 10 10 22 10 10 34 42 34 42 38 38 12 12 35 -2.2776 94.5982 -170.0821 -116.3482 -19.4724 75.8472 132.6999 -130.4243 -35.1046 132.5463 23.3725 -85.046 36.7857 -72.3881 179.1934 -116.9495 133.8768 25.4583 -96.6855 132.6279 5.4532 -125.2333 146.8971 16.2106 43.5525 -84.4358 156.3937 28.4054 -60.1864 171.8253 37.1434 -68.7047 161.5585 -173.8483 61.0498 51.9066 -49.3489 -153.3148 4.935 119.7141 -146.867 -100.8817 13.8974 107.3163 146.6792 -98.5417 -5.1229 -30.1291 105.5853 129.5359 -94.7498 -130.8954 4.8189 53.8895 -55.485 72.3833 -160.8606 -44.3081 82.448 -97.9058 28.0542 31.3583 -107.7029 -85.9118 135.0269 -176.8839 62.643 -122.0265 128.4973 11.5306 -97.9456 111.2513 1.7752 145.3441 25.3078 -74.9872 -154.5272 -38.6344 63.2418 -11.4355 -156.9709 89.8082 -119.545 94.9197 -18.3013 142.4707 -3.0647 -116.2857 -171.5057 -45.2308 53.7336 39.7011 169.3148 -62.2737 -96.4332 33.1804 161.5919 -156.3428 -27.1807 80.4798 -108.1289 29.764 -96.7803 92.4662 -51.7396 -149.8857 65.9085 52.0191 175.7328 -55.6561 57.7524 48.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0455821066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.4878,-.9087,.5131;2.373,-2.7466,-2.4899;1.6781,1.7859,.5477;-1.076,1.3674,-.8735;-1.3425,2.0751,-.2343;.5632,.7812,3.7553;1.0062,-.0808,3.6071;-1.3216,.5214,-.4301;-.3777,.6294,3.5622;1.706,-2.1426,-2.1584;1.9694,-1.2293,-2.4622;1.5783,1.2047,-.2331;.6444,1.3358,-.5093;1.7367,-1.612,3.1276;1.5949,-1.6744,2.1623;2.6853,-1.6441,3.2543;1.2129,-1.3703,.4689;1.4458,-.4304,.2771;1.4349,-1.8503,-.3515;-1.5272,2.9639,1.2205;-.611,3.0566,1.5308;-1.9109,2.3071,1.8196;-2.0444,.4861,2.7186;-2.7851,.1435,3.2206;-1.9183,-.1177,1.949;-.9471,-2.0447,-3.1926;-.9318,-1.0939,-3.382;-.0441,-2.2449,-2.8949;1.2088,2.6236,2.0728;1.7252,3.2969,2.5182;1.0153,1.9072,2.7534;-2.5694,-2.6167,-1.1704;-1.9969,-2.4541,-1.9627;-3.4721,-2.4906,-1.4649;-.5617,.8155,-3.4075;-.8487,1.1348,-2.5199;-.9657,1.3922,-4.0574;2.2058,.3385,-2.852;2.2643,.8026,-2.0012;-.5519,-1.2057,.5501;1.3493,.6126,-3.2203;-1.9766,-1.5786,-.034; 0.000000 5.225116 0.000000 4.157532 5.500356 0.000000 2.696875 5.606598 3.127343 0.000000 3.079366 6.491664 3.133593 0.990151 0.000000 4.192093 7.397507 3.541328 4.945335 4.606760 0.000000 4.059317 6.793202 3.646359 5.148698 4.992054 0.980493 0.000000 1.721233 5.345394 3.399050 0.986218 1.566051 4.597556 4.699020 0.000000 3.590969 7.455993 3.827669 4.550629 4.175437 0.972361 1.556161 4.103851 0.000000 4.342790 0.958973 4.770464 4.659501 5.548383 6.695250 6.162915 4.387551 6.689643 0.000000 4.572490 1.570398 4.270346 4.305957 5.181801 6.684071 6.251656 4.245608 6.727362 0.997985 0.000000 3.797897 4.619356 0.978415 2.735296 3.047692 4.137196 4.089797 2.985814 4.308207 3.863717 3.323652 0.000000 3.260282 4.855606 1.545429 1.758872 2.137802 4.301238 4.368322 2.129519 4.256864 3.993225 3.485530 0.982599 0.000000 4.210365 5.766139 4.266719 5.726871 5.863266 2.738324 1.762916 5.153843 3.111777 5.312651 5.607746 4.387806 4.807203 0.000000 3.578955 4.837166 3.819438 5.059945 5.332053 3.103561 2.230119 4.477576 3.340406 4.347445 4.661021 3.745379 4.135506 0.977622 0.000000 5.046724 5.857353 4.483880 6.344746 6.498137 3.261382 2.321119 5.858334 3.826944 5.523119 5.776102 4.637140 5.216274 0.957580 1.543490 0.000000 2.740188 3.463300 3.191340 3.812677 4.346873 3.981401 3.399087 3.287976 4.012168 2.782493 3.030472 2.693939 2.933106 2.720557 1.762420 3.162504 0.000000 2.981673 3.725709 2.244847 3.303908 3.783347 3.787423 3.376990 3.010798 3.903861 2.988505 2.901100 1.718017 2.092872 3.099329 2.263591 3.445715 0.987162 0.000000 3.190081 2.501182 3.753628 4.114739 4.810031 4.954858 4.357232 3.637300 4.975134 1.850318 2.264146 3.060684 3.286461 3.500312 2.525081 3.822028 0.976099 1.552851 0.000000 3.936866 7.847873 3.480576 2.671592 1.714835 3.944437 4.624302 2.955092 3.500668 6.924404 6.585707 3.853749 3.218556 5.935342 5.669960 6.566205 5.182527 4.609788 5.867032 0.000000 4.186623 7.664742 2.796680 2.974980 2.148067 3.391759 4.095062 3.282886 3.173640 6.783144 6.400923 3.366549 2.949507 5.464124 5.258073 5.994378 4.904288 4.238111 5.639748 0.971719 0.000000 3.496726 7.903414 3.843263 2.972051 2.143700 3.492298 4.172159 2.932090 2.863926 6.979011 6.774721 4.195593 3.591266 5.511327 5.316060 6.228602 5.010588 4.597913 5.761287 0.968281 1.528026 0.000000 2.668247 7.555959 4.501044 3.823385 3.425966 2.821496 3.227507 3.230864 1.873495 6.690360 6.774531 4.727824 4.286175 4.343422 4.268641 5.214815 4.372336 4.356865 5.195220 2.941310 3.173741 2.035196 0.000000 3.181323 8.220054 5.455525 4.602321 4.212904 3.450163 3.817607 3.951311 2.479652 7.370926 7.535586 5.665099 5.205379 4.851503 4.858932 5.755194 5.084078 5.185987 5.877472 3.679327 4.008500 2.721789 0.958181 0.000000 1.694972 6.710528 4.303702 3.298765 3.147444 3.198183 3.362095 2.534746 2.352482 5.840143 5.984100 4.328558 3.837152 4.120826 3.848597 5.022681 3.683010 3.769692 4.420317 3.190552 3.458271 2.428184 0.986263 1.560933 0.000000 3.913485 3.465467 5.962839 4.127663 5.087308 7.651121 7.342209 3.789031 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7.198055 2.851442 3.091147 4.981371 4.545616 6.724379 5.805425 7.304212 4.156687 4.371438 3.595203 6.692092 6.966664 6.702808 6.519748 7.067845 5.586736 0.000000 3.954247 3.842850 5.450101 3.482652 4.458399 7.422002 7.234722 3.362267 7.096156 3.111506 3.036862 4.540654 4.018315 6.921508 6.008802 7.537567 4.287351 4.282528 3.822906 6.170726 6.453040 6.305564 6.404532 7.018977 5.535135 0.973576 0.000000 3.987079 2.532827 5.551662 4.297262 5.264427 7.263349 6.878168 3.962561 7.036724 1.899444 2.269666 4.613603 4.363689 6.200338 5.245674 6.688258 3.584867 3.842003 2.872625 6.836261 6.979764 6.848070 6.609663 7.217559 5.685992 0.974235 1.544654 0.000000 4.864637 7.308353 1.839863 4.042296 3.578499 2.625512 3.198099 4.270853 3.030212 6.552333 6.135809 2.769853 2.982208 4.537569 4.473569 5.093919 4.452541 3.690256 5.238916 2.878090 1.939558 3.149628 4.060479 4.941162 4.319780 7.369747 6.943984 7.121892 0.000000 5.816222 8.027712 2.535452 4.925154 4.414363 3.116548 3.720871 5.212132 3.656740 7.320694 6.861438 3.510977 3.821158 5.107048 5.147210 5.549552 5.270603 4.497351 6.040426 3.544876 2.572407 3.864505 4.832656 5.657965 5.189932 8.272947 7.825174 7.995863 0.961703 0.000000 4.515714 7.284743 2.307798 4.296487 3.871300 1.631862 2.249311 4.296573 2.150460 6.538354 6.267346 3.118548 3.338324 3.742448 3.826575 4.334576 4.131856 3.542938 5.017016 3.107085 2.296317 3.062049 3.495519 4.329954 3.808113 7.394428 7.087777 7.123111 1.001695 1.578976 0.000000 2.682877 5.234385 6.449696 4.341516 5.027333 6.779107 6.507055 3.529754 6.183059 4.528199 5.021308 5.777331 5.218568 6.078655 5.387539 6.813145 4.291970 4.806068 4.174154 6.280149 6.734350 5.920518 5.110620 5.343182 4.144342 2.685658 3.219517 3.145112 7.412425 8.372400 7.144924 0.000000 3.002035 4.542464 6.214633 4.122897 4.942074 7.048724 6.765107 3.455953 6.542184 3.843605 4.283873 5.440336 4.902839 6.289772 5.492758 6.975227 4.143720 4.571078 3.849281 6.382598 6.784526 6.163706 5.601188 5.966087 4.627771 1.705335 2.305032 2.255819 7.382422 8.334874 7.223113 0.989369 0.000000 3.447949 6.018200 7.296082 4.944646 5.585275 7.561367 7.335625 4.181119 6.900215 5.353843 5.836509 6.632913 6.009751 6.959387 6.306275 7.704613 5.250185 5.744965 5.123765 6.825478 7.372555 6.453416 5.654063 5.769195 4.732826 3.190533 3.702905 3.808670 8.203262 9.164659 7.947094 0.960228 1.571538 0.000000 4.452609 4.827687 4.656534 2.670354 3.529539 7.219037 7.239113 3.114667 6.958980 4.047129 3.502040 3.846775 3.204861 7.320369 6.469861 7.968106 4.775767 4.366086 4.539202 5.258372 5.500288 5.670288 6.346907 7.079361 5.670017 2.869285 1.908766 3.173255 6.106473 6.897650 6.499246 4.639660 3.904793 5.119856 0.000000 3.804350 5.215971 4.071692 1.712306 2.548628 6.439430 6.545093 2.268628 6.129254 4.340920 3.844067 3.367072 2.559244 6.810378 6.029628 7.525876 4.447598 3.983849 4.413482 4.287338 4.580489 4.695457 5.456386 6.196909 4.840703 3.233720 2.363415 3.546166 5.348699 6.166782 5.724266 4.440162 3.876514 4.955453 0.988029 0.000000 5.222438 5.642874 5.368801 3.240034 3.968813 7.987079 8.074914 3.788492 7.696587 4.918033 4.346905 4.627396 3.950672 8.242623 7.408632 8.905017 5.729752 5.295150 5.499320 5.658158 5.969815 6.145833 6.978392 7.676929 6.348213 3.509804 2.542080 3.938962 6.727882 7.476566 7.193663 5.256698 4.528772 5.604926 0.961808 1.568633 0.000000 5.174175 3.179921 3.691790 3.977129 4.733989 6.734853 6.526280 4.297309 6.851480 2.651623 1.668795 2.800747 2.986448 6.273246 5.387765 6.628708 3.804137 3.241881 3.375672 6.095470 5.872265 6.498196 7.001373 7.878683 6.376469 3.866609 3.372150 3.354749 5.519835 6.156274 5.910377 5.876613 5.133140 6.645685 2.852138 3.189250 3.560278 0.000000 4.849384 3.674152 2.743178 3.576708 4.200989 5.907181 5.753848 3.937512 6.083181 3.056235 2.171678 1.901189 2.254979 5.669779 4.852594 6.046465 3.409051 2.659301 3.218463 5.383453 5.059376 5.802446 6.379819 7.293818 5.848734 4.352377 3.849164 3.862129 4.572852 5.188247 4.992112 5.998957 5.376126 6.817220 3.151283 3.193003 3.896868 0.974908 0.000000 0.982630 4.644879 3.835822 3.038073 3.511279 3.928083 3.617546 2.188712 3.530202 3.792021 4.055645 3.380427 3.074934 3.405606 2.725980 4.235379 1.812005 2.212978 2.351709 4.362327 4.462962 3.983382 3.181392 3.811040 2.298055 3.787858 3.913325 3.631256 4.652236 5.586257 4.272166 3.003333 3.153117 3.897649 4.491233 3.951982 5.360750 4.657107 4.314845 0.000000 4.962669 3.678310 3.931589 3.465947 4.275648 6.946359 6.827118 3.874892 6.940086 3.038306 2.164301 3.031093 2.895791 6.705178 5.817049 7.168925 4.141393 3.599107 3.762913 5.790144 5.707451 6.230521 6.839647 7.687928 6.194094 3.426544 2.744676 3.150522 5.681550 6.372091 6.109890 5.503303 4.726675 6.189976 1.915214 2.370709 2.586336 0.974478 1.540211 4.617022 0.000000 0.986117 5.343956 5.093440 3.247561 3.756839 5.104261 4.919249 2.285473 4.480065 4.496767 4.832707 4.586071 4.023369 4.782085 4.181837 5.625549 3.267383 3.670118 3.528092 4.770720 5.167044 4.328994 3.451388 3.807485 2.468746 3.407203 3.622379 3.630923 5.828735 6.784421 5.499137 1.721164 2.192476 2.472415 4.475626 3.962760 5.202182 5.453835 5.295796 1.573703 5.168063 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:.1142,1.6345,-.9094;-3.4145,.2711,2.9498;1.2429,-2.0601,.8517;-.2546,-.9602,-1.7287;.6162,-1.1938,-2.1328;3.7249,.4448,.799;3.2708,.9269,1.5209;-.1942,.0052,-1.5444;3.494,.9177,-.0208;-2.8706,.1982,2.1599;-2.7688,-.7739,1.9604;.3027,-1.79,.8451;.1127,-1.5853,-.0979;2.1844,1.7817,2.6605;1.2663,1.4909,2.4755;2.2819,1.8123,3.6157;-.1618,.7653,1.7105;.051,-.1779,1.5168;-1.095,.7571,2.0004;2.3609,-1.3133,-2.327;2.6945,-1.7204,-1.5074;2.6472,-.3851,-2.272;2.701,1.4606,-1.6412;3.0568,2.2199,-2.1122;1.7613,1.6725,-1.4202;-3.6889,.8763,-.4861;-3.4908,.0099,-.8834;-3.524,.7592,.4669;3.0203,-2.0488,.3762;3.6971,-2.6687,.6636;3.3421,-1.1309,.6154;-2.1938,2.9105,-1.4024;-2.8259,2.2044,-1.1183;-2.5953,3.3759,-2.1401;-2.805,-1.6887,-1.4199;-1.8767,-1.5079,-1.706;-3.2246,-2.1936,-2.1228;-2.4095,-2.2816,1.3418;-1.4389,-2.3733,1.3362;.0103,1.4841,.0561;-2.657,-2.2689,.3994;-.6342,2.2178,-1.1779; 0.3939068 0.2415133 0.2380801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 488 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 -1.71936240e-01 -1.62389490e-01 -2.02781149e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000076353 0.000480238 0.000389431 0.002195654 -0.002239987 -0.001095792 0.000374038 0.001126737 0.000736384 0.000707397 0.000295396 -0.000729092 -0.000743702 0.000092495 -0.001066236 0.000456675 0.000735231 0.000660440 0.000219034 -0.001798724 0.000671469 -0.001264842 -0.000347208 0.000493957 -0.002899865 -0.000786805 0.000042314 -0.003069209 -0.001025777 0.001640680 0.001693540 0.000380739 -0.001094129 0.001862920 -0.000947709 -0.001342858 -0.001400327 0.001341677 -0.000553778 -0.002867524 0.001188832 0.002566673 0.000326906 -0.000762701 -0.003356686 0.004105280 -0.001404321 0.000888946 -0.001295137 -0.000819801 0.001535413 0.001358836 0.000745989 -0.000762016 0.000596110 -0.001166466 -0.001220347 -0.000760089 0.001304268 -0.001747228 0.003103690 0.000765037 0.001548997 -0.001544785 -0.002397426 0.002963853 0.002569918 0.004551108 0.000081871 -0.002841234 -0.001203238 0.001986120 -0.000927866 -0.002026311 -0.001691777 -0.001603794 -0.001789604 0.000092280 0.000589304 0.003865923 -0.001271698 0.003551531 -0.000641267 0.000495961 -0.001872090 0.000207874 -0.003282903 0.001962968 0.002605917 0.001555745 0.000796827 0.000697195 0.001109497 0.000696904 -0.000791558 0.001949181 -0.000325471 -0.000076138 -0.001705501 -0.003803353 -0.000918434 -0.001222184 0.003155850 -0.004457993 -0.000775505 -0.001545824 0.001955135 0.001896253 -0.001540990 0.002150262 -0.002507534 0.000824451 -0.001413247 -0.000799961 0.000478468 0.002246424 0.002798941 0.000875324 -0.001488339 0.000305846 -0.002593268 0.001630906 -0.001397256 0.000321391 0.000135669 0.001212231 0.004551108 0.001732737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69474981477 -1070.69475119801 -0.000001383239 -1070.69475119308 0.000000004936 -1070.69475121833 -0.000000025248 -1070.69475121922 -0.000000000891 -1070.69475121915 0.000000000063 -1070.69475122 6 1.067232627418e+03 -5.116171761194e+03 1.686560881666e+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) PT23354.600S Tue Nov 5 01:38:11 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 -0.889045 0.300591 0.426652 -0.870688 0.465233 -0.689758 0.406135 0.395037 0.345548 -0.757576 0.396795 -0.795432 0.357269 -0.661693 0.382899 0.262374 -0.786205 0.394484 0.408405 -0.607650 0.339491 0.318697 -0.738994 0.303346 0.402334 -0.631364 0.343012 0.329582 -0.791285 0.305203 0.419900 -0.691329 0.408905 0.264043 -0.750667 0.410278 0.305185 -0.609260 0.340355 0.395998 0.338218 0.504975 -0.00000 -19.14653 -19.14285 -19.14167 -19.13495 -19.13001 -19.12758 -19.12684 -19.12670 -19.12566 -19.12270 -19.12177 -19.11496 -19.11457 -19.11136 -1.04137 -1.03536 -1.03387 -1.02861 -1.02490 -1.02046 -1.01845 -1.01364 -1.01074 -1.00805 -1.00322 -0.99715 -0.99618 -0.99337 -0.56526 -0.56137 -0.55838 -0.55252 -0.54952 -0.54401 -0.54313 -0.53630 -0.53425 -0.53382 -0.52872 -0.52782 -0.52663 -0.52436 -0.45592 -0.44695 -0.43800 -0.43688 -0.42476 -0.41507 -0.40828 -0.40391 -0.39847 -0.39517 -0.38492 -0.38253 -0.37160 -0.36030 -0.34359 -0.33980 -0.33770 -0.33567 -0.33390 -0.33053 -0.32918 -0.32474 -0.32251 -0.32113 -0.31902 -0.31262 -0.31194 -0.30953 -0.01058 0.01194 0.02240 0.02566 0.03610 0.03869 0.06202 0.07275 0.08147 0.09103 0.09312 0.09496 0.09760 0.10141 0.11673 0.11932 0.12339 0.12627 0.13694 0.13886 0.14230 0.14864 0.15241 0.16037 0.16411 0.16478 0.17071 0.17282 0.17739 0.18196 0.18794 0.18979 0.19903 0.20329 0.21305 0.21470 0.21571 0.22117 0.22752 0.22999 0.23433 0.23886 0.24074 0.24365 0.24588 0.24784 0.24886 0.25155 0.25595 0.25791 0.25982 0.26529 0.26712 0.27431 0.27626 0.27868 0.28164 0.28373 0.28805 0.28948 0.29270 0.29484 0.29619 0.30237 0.31309 0.31643 0.31835 0.32981 0.34643 0.36269 0.37722 0.37903 0.41578 0.42952 0.43629 0.44052 0.44362 0.45960 0.46693 0.47321 0.48689 0.49893 0.50445 0.51370 0.52229 0.52392 0.53363 0.53785 0.54803 0.55447 0.56125 0.56409 0.56974 0.57469 0.58266 0.58783 0.59209 0.60048 0.60935 0.61867 0.62062 0.63215 0.63534 0.64300 0.65222 0.65835 0.67058 0.67980 0.68612 0.69402 0.70821 0.73188 0.92508 0.93393 0.94070 0.95882 0.96068 0.96793 0.97262 0.98271 0.98811 0.98897 0.99550 1.00268 1.00512 1.01052 1.01723 1.02225 1.03077 1.03576 1.04435 1.04777 1.05170 1.05343 1.05927 1.06828 1.07196 1.07668 1.08490 1.09490 1.09666 1.10345 1.11069 1.11221 1.12261 1.12627 1.13094 1.13993 1.14575 1.16261 1.16762 1.18874 1.20036 1.22385 1.23710 1.24788 1.26212 1.26661 1.27436 1.28678 1.29718 1.30267 1.30662 1.31584 1.32375 1.33257 1.33593 1.34469 1.35243 1.35781 1.36292 1.37234 1.37954 1.38433 1.39869 1.40114 1.40792 1.41908 1.42761 1.43415 1.44419 1.46055 1.46290 1.46707 1.47124 1.49117 1.49248 1.50005 1.51607 1.52689 1.53385 1.53774 1.54512 1.55697 1.57784 1.59114 1.59575 1.60155 1.61107 1.61996 1.62495 1.64467 1.65406 1.66476 1.66853 1.67780 1.68519 1.70624 1.72006 1.72361 1.73880 1.75412 1.76149 1.76809 1.77382 1.79183 1.79786 1.80165 1.81073 1.82022 1.83079 1.85263 1.87830 1.88648 2.01920 2.02248 2.02720 2.03320 2.03488 2.04390 2.17730 2.18790 2.22018 2.23035 2.23577 2.26294 2.28716 2.28921 2.29620 2.30506 2.30855 2.32508 2.33337 2.34875 2.35433 2.36979 2.37373 2.39693 2.40763 2.41348 2.42574 2.46203 2.47181 2.48961 2.51374 2.51669 2.52581 2.53123 2.61349 2.62018 2.64347 2.65793 2.66442 2.67174 2.69159 2.70626 2.70846 2.73011 2.73741 2.74746 2.75511 2.79113 2.81093 2.82047 2.82882 2.83594 2.85571 2.87328 2.89141 2.89434 3.05636 3.06765 3.07189 3.07671 3.08442 3.10099 3.10760 3.10999 3.11513 3.12142 3.12555 3.12790 3.13518 3.13673 3.14091 3.14452 3.14530 3.15129 3.15662 3.16354 3.17055 3.17825 3.18207 3.19748 3.20200 3.20620 3.22241 3.22378 3.29343 3.30554 3.30854 3.31163 3.31263 3.31793 3.32761 3.34008 3.34207 3.35162 3.36175 3.36400 3.37843 3.39106 3.66230 3.68094 3.69908 3.70690 3.71516 3.72621 3.73368 3.73674 3.74487 3.75194 3.76163 3.77347 3.78356 3.80532 3.88455 3.88978 3.89408 3.90058 3.91027 3.91360 3.92152 3.92594 3.93817 3.94159 3.95488 3.97459 3.98600 4.01010 4.97393 4.97887 5.00141 5.00673 5.01684 5.02130 5.02469 5.02855 5.03673 5.04085 5.08422 5.10701 5.11533 5.13479 5.37512 5.38252 5.39111 5.40577 5.40945 5.41687 5.42698 5.46274 5.46668 5.48287 5.49651 5.52029 5.52668 5.53961 5.64084 5.64747 5.65851 5.65931 5.66412 5.67419 5.67957 5.68715 5.69772 5.70608 5.72550 5.74636 5.75263 5.75962 49.87280 49.88191 49.90360 49.91072 49.91336 49.91862 49.92997 49.93903 49.93995 49.94787 49.95342 49.96284 49.96851 49.98234 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 -0.830206 0.307030 0.429394 -0.809041 0.442569 -0.684003 0.394423 0.365371 0.345157 -0.758725 0.395657 -0.789151 0.346566 -0.674224 0.369613 0.275666 -0.768431 0.380256 0.417582 -0.633759 0.345696 0.328369 -0.726790 0.306220 0.388632 -0.651833 0.351379 0.339531 -0.774786 0.309161 0.408518 -0.701599 0.400009 0.279454 -0.739756 0.396255 0.309120 -0.618030 0.336796 0.384970 0.337088 0.469850 -0.00000 -2.38395541e-01 9.85482804e-02 1.45340050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6059 0.2505 0.3694 0.7526 -94.5348 -92.1291 -78.8993 -0.1288 4.7292 -4.1799 -6.0137 -3.6081 9.6218 -0.1288 4.7292 -4.1799 -4.5124 1.0366 55.6997 22.0858 -20.2294 -1.6508 -34.0690 44.9759 -39.0727 -41.6368 -3548.6006 -1542.7152 -1249.4716 -38.7423 -48.3543 -79.2483 -71.8782 102.7843 11.2196 -687.1101 -617.8421 -426.6584 -46.1420 111.0425 56.4435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6947512 6.359E-9 1.633E-5 7.80353,-4.5015514,-3.3019786,-0.612329,3.561762,-1.4549285 C01 [X(H28O14)] 0.0837508 -0.2357061 -0.1584184 -0.000010589 -0.000013018 -0.000001412 -0.000011985 -0.000014486 0.000017321 0.000015204 -0.000028526 -0.000013794 0.000003148 -0.000042683 -0.000032520 -0.000021028 0.000021611 0.000018533 -0.000000430 0.000006797 0.000002220 0.000005197 -0.000011835 0.000011690 0.000000833 0.000032366 -0.000003121 0.000024335 -0.000010106 -0.000002433 0.000018877 0.000064803 -0.000021057 0.000007303 -0.000019129 -0.000001214 -0.000015802 0.000010289 0.000004770 0.000017960 0.000005076 -0.000000283 -0.000015215 -0.000007729 -0.000018900 0.000008566 0.000000765 0.000022375 0.000002619 0.000014436 0.000005347 0.000007800 0.000006764 -0.000017692 0.000009073 0.000002171 0.000003045 -0.000016963 -0.000030007 -0.000006662 0.000020419 -0.000018973 -0.000025546 -0.000004179 -0.000000015 0.000010585 -0.000003783 0.000002509 0.000005355 -0.000008757 0.000009400 0.000000007 -0.000001621 0.000000751 -0.000004395 0.000012373 0.000004350 -0.000004501 0.000020816 0.000041668 -0.000028979 -0.000008885 -0.000008072 0.000004470 -0.000014567 -0.000032264 0.000024404 -0.000010008 0.000003227 0.000020629 -0.000001384 -0.000001319 -0.000007411 -0.000005251 0.000015492 -0.000008655 -0.000010612 0.000015430 -0.000006724 -0.000000144 -0.000002991 0.000012674 0.000008661 -0.000008311 0.000004033 -0.000044332 0.000003100 -0.000005913 0.000006277 0.000008198 0.000029887 0.000017994 -0.000005105 -0.000002553 -0.000025622 -0.000003279 0.000022835 -0.000014298 0.000013460 0.000006577 -0.000002275 -0.000004713 0.000019774 0.000029411 -0.000010909 -0.000019036 0.000010864 -0.000009192 -0.000013730 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:-1.5319,-.919,.5508;2.4807,-2.7885,-2.549;1.6886,1.8474,.5186;-1.1349,1.3955,-.8722;-1.3824,2.1011,-.2264;.5794,.8096,3.7014;1.0095,-.0622,3.5804;-1.3921,.5527,-.4328;-.3682,.663,3.529;1.8111,-2.1886,-2.2069;2.06,-1.269,-2.5026;1.55,1.2513,-.2446;.6101,1.3913,-.498;1.642,-1.6636,3.0854;1.5896,-1.718,2.1075;2.4882,-2.0388,3.3422;1.1992,-1.384,.4084;1.4422,-.4459,.2258;1.4493,-1.8698,-.4018;-1.4783,2.9783,1.2959;-.5581,3.1122,1.5864;-1.8318,2.3093,1.9074;-2.0742,.5597,2.7365;-2.8252,.2714,3.2636;-1.9828,-.0812,1.9897;-.8761,-1.9952,-3.1409;-.8498,-1.0431,-3.3422;.034,-2.2213,-2.8768;1.2832,2.7449,2.0727;1.8235,3.4079,2.5124;1.1001,2.0235,2.7431;-2.5695,-2.6909,-1.1759;-2.0139,-2.4809,-1.9672;-3.4425,-2.9332,-1.4938;-.5761,.8442,-3.4245;-.8986,1.1849,-2.5549;-.9924,1.3764,-4.109;2.1712,.3641,-2.8275;2.221,.831,-1.9731;-.6,-1.2306,.5587;1.3152,.6383,-3.2038;-2.0403,-1.5884,.0352; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF12 gas 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:-1.5319,-.919,.5508;2.4807,-2.7885,-2.549;1.6886,1.8474,.5186;-1.1349,1.3955,-.8722;-1.3824,2.1011,-.2264;.5794,.8096,3.7014;1.0095,-.0622,3.5804;-1.3921,.5527,-.4328;-.3682,.663,3.529;1.8111,-2.1886,-2.2069;2.06,-1.269,-2.5026;1.55,1.2513,-.2446;.6101,1.3913,-.498;1.642,-1.6636,3.0854;1.5896,-1.718,2.1075;2.4882,-2.0388,3.3422;1.1992,-1.384,.4084;1.4422,-.4459,.2258;1.4493,-1.8698,-.4018;-1.4783,2.9783,1.2959;-.5581,3.1122,1.5864;-1.8318,2.3093,1.9074;-2.0742,.5597,2.7365;-2.8252,.2714,3.2636;-1.9828,-.0812,1.9897;-.8761,-1.9952,-3.1409;-.8498,-1.0431,-3.3422;.034,-2.2213,-2.8768;1.2832,2.7449,2.0727;1.8235,3.4079,2.5124;1.1001,2.0235,2.7431;-2.5695,-2.6909,-1.1759;-2.0139,-2.4809,-1.9672;-3.4425,-2.9332,-1.4938;-.5761,.8442,-3.4245;-.8985,1.1849,-2.5549;-.9924,1.3764,-4.109;2.1712,.3641,-2.8275;2.221,.831,-1.9731;-.6,-1.2306,.5587;1.3152,.6383,-3.2038;-2.0403,-1.5884,.0352; Optimization 14H2O CONF12 gas 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/gas/CONF12/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 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 10 11 12 12 12 14 14 15 17 17 17 20 20 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 8 25 40 42 10 12 29 5 8 13 36 20 7 9 31 14 23 11 19 28 38 13 18 39 15 16 17 18 19 40 21 22 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7756 1.725 0.9826 0.9861 0.9619 0.9783 1.8399 0.988 0.9846 1.7847 1.7123 1.7596 0.9796 0.9742 1.6319 1.7916 1.8839 0.9975 1.8684 1.8994 1.6688 0.9834 1.7645 1.9012 0.9807 0.9607 1.7751 0.9861 0.9772 1.812 0.9741 0.9729 0.9618 0.9883 0.9736 0.9742 1.7053 0.9617 1.0017 0.9894 0.9602 1.7212 0.988 0.9618 1.9152 0.9749 0.9745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 25 25 40 12 5 5 5 8 8 13 4 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 15 15 15 15 18 18 19 10 5 5 21 9 9 24 27 27 28 10 3 3 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 19 20 20 20 23 23 23 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 39 41 25 40 42 40 42 42 29 8 13 36 13 36 36 20 9 31 31 23 11 19 28 19 28 28 13 18 39 18 39 39 15 16 16 18 19 40 19 40 40 17 21 22 22 24 25 25 28 33 33 26 30 31 31 34 42 42 37 41 41 39 41 41 38 38 94.5969 101.1033 108.2739 113.2825 129.125 106.1346 157.6665 104.7334 96.2899 139.8835 99.1934 111.6701 94.0592 159.2514 105.7438 116.7038 108.5669 164.4658 107.2065 125.7924 121.0037 100.2189 98.3209 99.3515 104.4538 112.7582 142.5556 98.4705 97.7345 92.9391 107.831 125.8886 106.9747 107.5814 130.0797 98.9108 104.8494 100.3409 111.4017 159.2932 105.9652 102.7541 104.4984 119.5384 105.6469 106.9718 104.9373 116.0292 111.7524 164.9286 126.7742 104.7337 107.0497 107.4206 104.7255 132.3892 107.1153 104.9451 124.6757 107.5446 106.978 104.3899 152.2036 160.4299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 1 10 4 14 12 1 6 26 4 1 1 6 1 10 4 14 12 1 6 26 4 1 1 7 8 11 13 15 18 25 31 33 36 40 42 7 8 11 13 15 18 25 31 33 36 40 42 14 4 38 12 17 17 23 29 32 35 17 32 14 4 38 12 17 17 23 29 32 35 17 32 1 2 1 2 9 6 3 1 3 10 6 2 1 2 1 2 9 6 3 1 3 10 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.2454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9057 167.7391 174.6151 162.976 181.6599 166.1029 171.8465 170.6551 162.264 176.4382 165.2804 177.5011 191.7953 182.1876 187.0726 178.0697 168.4505 176.9648 175.4355 182.8466 180.6474 194.3058 186.3264 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 25 25 25 40 40 40 42 42 42 8 8 8 25 25 25 42 42 42 8 8 40 40 42 42 8 8 25 25 40 40 29 29 29 12 12 8 13 36 5 5 5 8 8 8 36 36 36 5 5 8 8 13 13 4 4 9 9 31 31 7 31 7 7 9 9 6 6 2 2 19 19 28 28 2 11 28 2 11 19 3 3 3 13 13 13 39 39 39 3 13 18 7 7 7 16 16 16 15 18 40 5 27 33 27 27 28 28 36 37 11 41 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 26 26 26 26 26 26 35 35 38 38 38 38 4 4 4 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 12 12 12 29 29 5 5 5 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 20 20 14 14 14 14 9 9 29 29 29 29 23 23 38 38 38 38 38 38 19 19 19 28 28 28 17 17 17 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 19 21 28 28 32 32 32 32 41 41 39 39 41 41 5 13 36 5 13 36 5 13 36 15 18 19 15 18 19 15 18 19 9 24 9 24 9 24 33 34 33 34 33 34 13 18 39 30 31 20 20 20 3 18 39 3 18 39 3 18 39 37 41 37 41 37 41 21 22 15 16 15 16 23 23 3 30 3 30 24 25 39 41 39 41 39 41 17 17 17 26 26 26 15 19 40 15 19 40 15 19 40 38 38 38 18 19 40 18 19 40 10 10 10 22 10 10 34 42 34 42 38 38 12 12 35 35 -2.2776 94.5982 -170.0821 -116.3482 -19.4724 75.8472 132.6999 -130.4243 -35.1046 132.5463 23.3725 -85.046 36.7857 -72.3881 179.1934 -116.9495 133.8768 25.4583 -96.6855 132.6279 5.4532 -125.2333 146.8971 16.2106 43.5525 -84.4358 156.3937 28.4054 -60.1864 171.8253 37.1434 -68.7047 161.5585 -173.8483 61.0498 51.9066 -49.3489 -153.3148 4.935 119.7141 -146.867 -100.8817 13.8974 107.3163 146.6792 -98.5417 -5.1229 -30.1291 105.5853 129.5359 -94.7498 -130.8954 4.8189 53.8895 -55.485 72.3833 -160.8606 -44.3081 82.448 -97.9058 28.0542 31.3583 -107.7029 -85.9118 135.0269 -176.8839 62.643 -122.0265 128.4973 11.5306 -97.9456 111.2513 1.7752 145.3441 25.3078 -74.9872 -154.5272 -38.6344 63.2418 -11.4355 -156.9709 89.8082 -119.545 94.9197 -18.3013 142.4707 -3.0647 -116.2857 -171.5057 -45.2308 53.7336 39.7011 169.3148 -62.2737 -96.4332 33.1804 161.5919 -156.3428 -27.1807 80.4798 -108.1289 29.764 -96.7803 92.4662 -51.7396 -149.8857 65.9085 52.0191 175.7328 -55.6561 57.7524 48.246 -65.5654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00038 0.00048 0.00055 0.00063 0.00063 0.00080 0.00098 0.00126 0.00155 0.00176 0.00200 0.00246 0.00290 0.00299 0.00330 0.00345 0.00383 0.00410 0.00428 0.00459 0.00493 0.00524 0.00553 0.00586 0.00676 0.00680 0.00722 0.00765 0.00788 0.00820 0.00868 0.00893 0.00942 0.00984 0.00999 0.01053 0.01089 0.01133 0.01171 0.01209 0.01274 0.01296 0.01306 0.01328 0.01441 0.01461 0.01479 0.01519 0.01589 0.01665 0.01674 0.01769 0.01780 0.01806 0.01829 0.01872 0.01920 0.01966 0.02011 0.02045 0.02153 0.02235 0.02249 0.02417 0.02437 0.02474 0.02597 0.02780 0.02853 0.02938 0.03358 0.03658 0.03785 0.03866 0.03997 0.04877 0.05477 0.05776 0.05860 0.06077 0.06762 0.07334 0.07467 0.07891 0.08107 0.08350 0.09503 0.11465 0.13265 0.15141 0.31472 0.33719 0.37052 0.38821 0.39811 0.40911 0.41953 0.42623 0.43897 0.44118 0.44667 0.45345 0.45726 0.46264 0.47038 0.47447 0.47807 0.47960 0.48271 0.48341 0.48613 0.48917 0.52462 0.54053 0.54136 0.54146 0.54157 0.54461 0.54609 Angle between quadratic step and forces= 72.46 degrees. 1 2 3 0.00135127 0.00000326 0.00000000 0.00000471 0.00000137 0.00000137 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 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 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 3.35546 3.25973 1.85690 1.86349 1.81765 1.84875 3.47684 1.86699 1.86071 3.37256 3.23579 3.32511 1.85122 1.84100 3.08377 3.38559 3.56000 1.88508 3.53069 3.58943 3.15356 1.85843 3.33437 3.59273 1.85331 1.81539 3.35453 1.86348 1.84663 3.42419 1.84082 1.83845 1.81746 1.86770 1.83979 1.84104 3.22262 1.81736 1.89293 1.86964 1.81457 3.25253 1.86710 1.81755 3.61923 1.84231 1.84150 1.65103 1.76459 1.88974 1.97715 2.25366 1.85240 2.75180 1.82794 1.68058 2.44143 1.73125 1.94901 1.64164 2.77946 1.84558 2.03686 1.89485 2.87047 1.87111 2.19549 2.11191 1.74915 1.71602 1.73401 1.82306 1.96800 2.48807 1.71863 1.70579 1.62209 1.88201 2.19717 1.86706 1.87765 2.27032 1.72632 1.82997 1.75128 1.94433 2.78019 1.84944 1.79340 1.82384 2.08634 1.84389 1.86701 1.83150 2.02509 1.95045 2.87855 2.21263 1.82795 1.86837 1.87484 1.82780 2.31063 1.86951 1.83164 2.17600 1.87701 1.86712 1.82195 2.65645 2.80003 2.97134 3.07013 2.92760 3.04761 2.84447 3.17056 2.89904 2.99929 2.97849 2.83204 3.07943 2.88469 3.09798 3.34746 3.17977 3.26503 3.10790 2.94002 3.08862 3.06193 3.19128 3.15289 3.39128 3.25201 -0.03975 1.65105 -2.96849 -2.03066 -0.33986 1.32378 2.31605 -2.27633 -0.61269 2.31337 0.40793 -1.48433 0.64203 -1.26341 3.12752 -2.04115 2.33659 0.44433 -1.68748 2.31479 0.09518 -2.18573 2.56384 0.28293 0.76013 -1.47368 2.72958 0.49577 -1.05045 2.99892 0.64827 -1.19912 2.81973 -3.03423 1.06552 0.90594 -0.86130 -2.67585 0.08613 2.08941 -2.56331 -1.76072 0.24256 1.87302 2.56003 -1.71988 -0.08941 -0.52585 1.84281 2.26083 -1.65370 -2.28456 0.08411 0.94055 -0.96840 1.26333 -2.80755 -0.77332 1.43899 -1.70878 0.48964 0.54731 -1.87977 -1.49944 2.35666 -3.08721 1.09333 -2.12976 2.24270 0.20125 -1.70947 1.94170 0.03098 2.53673 0.44171 -1.30877 -2.69701 -0.67430 1.10378 -0.19959 -2.73966 1.56745 -2.08645 1.65666 -0.31942 2.48658 -0.05349 -2.02957 -2.99334 -0.78943 0.93783 0.69292 2.95510 -1.08688 -1.68308 0.57911 2.82031 -2.72870 -0.47439 1.40464 -1.88720 0.51948 -1.68913 1.61384 -0.90303 -2.61600 1.15032 0.90790 3.06712 -0.97138 1.00797 0.84205 -1.14433 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00001 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3.33483 3.59069 1.85325 1.81541 3.35531 1.86343 1.84667 3.42465 1.84084 1.83848 1.81746 1.86771 1.83980 1.84102 3.22250 1.81734 1.89286 1.86963 1.81452 3.25198 1.86719 1.81752 3.62117 1.84237 1.84141 1.65036 1.76513 1.88893 1.97664 2.25483 1.85241 2.75127 1.82793 1.68012 2.44058 1.73096 1.94978 1.64250 2.77949 1.84550 2.03717 1.89437 2.87019 1.87145 2.19404 2.11158 1.75040 1.71645 1.73449 1.82324 1.96833 2.48742 1.71904 1.70517 1.62271 1.88225 2.19427 1.86693 1.87696 2.27140 1.72672 1.82989 1.75111 1.94350 2.77948 1.85033 1.79353 1.82377 2.08651 1.84376 1.86689 1.83173 2.02497 1.94885 2.87864 2.21257 1.82745 1.86845 1.87517 1.82906 2.31359 1.86972 1.83124 2.17559 1.87700 1.86737 1.82213 2.65783 2.79864 2.97178 3.07010 2.92678 3.04701 2.84433 3.17022 2.89954 2.99897 2.97833 2.83228 3.08012 2.88467 3.09790 3.34770 3.18020 3.26443 3.10785 2.93992 3.08892 3.06236 3.19193 3.15257 3.39176 3.25255 -0.03983 1.65039 -2.96836 -2.03015 -0.33993 1.32450 2.31654 -2.27643 -0.61200 2.31281 0.40802 -1.48379 0.64211 -1.26268 3.12869 -2.04257 2.33583 0.44402 -1.68831 2.31403 0.09470 -2.18614 2.56421 0.28337 0.75903 -1.48061 2.72664 0.48700 -1.05193 2.99162 0.64631 -1.20177 2.81604 -3.03216 1.06806 0.90705 -0.85975 -2.67476 0.08580 2.08970 -2.56240 -1.76097 0.24293 1.87402 2.55894 -1.72035 -0.08926 -0.52476 1.84323 2.26148 -1.65371 -2.28386 0.08413 0.93948 -0.96974 1.26222 -2.81139 -0.77408 1.43549 -1.71091 0.48755 0.54675 -1.87981 -1.49964 2.35698 -3.08456 1.09612 -2.13081 2.24149 0.19964 -1.71124 1.94066 0.02978 2.53446 0.43870 -1.31258 -2.69485 -0.67155 1.10799 -0.19940 -2.74025 1.56782 -2.08672 1.65562 -0.31950 2.48685 -0.05400 -2.02911 -2.99544 -0.79296 0.93476 0.69364 2.95592 -1.08598 -1.67832 0.58396 2.82524 -2.72449 -0.47033 1.40814 -1.88765 0.51583 -1.69179 1.62017 -0.90267 -2.61069 1.14966 0.90394 3.06274 -0.96777 1.01194 0.84604 -1.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.007660 0.001352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.643138e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1291.7281891429 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) -0.0446882516 0.000000 5.404094 0.000000 4.245642 5.615054 0.000000 2.745793 5.778387 3.179700 0.000000 3.122132 6.650221 3.170206 0.987971 0.000000 4.167874 7.458409 3.526699 4.919254 4.576480 0.000000 4.046121 6.867781 3.671868 5.152548 4.989314 0.979624 0.000000 1.775635 5.535282 3.474449 0.984643 1.562183 4.587345 4.717136 0.000000 3.567391 7.547887 3.833523 4.527083 4.147299 0.974216 1.557777 4.093434 0.000000 4.515790 0.961860 4.871631 4.827669 5.702836 6.738978 6.217479 4.574075 6.766198 0.000000 4.727287 1.577317 4.356326 4.468237 5.328071 6.708352 6.289912 4.418024 6.782986 0.997540 0.000000 3.852333 4.742958 0.978315 2.761013 3.053073 4.087530 4.080206 3.029669 4.273829 3.968802 3.422029 0.000000 3.320462 5.017582 1.550659 1.784683 2.132494 4.239537 4.348024 2.171665 4.207601 4.144705 3.632886 0.983440 0.000000 4.129369 5.806429 4.349514 5.721146 5.855631 2.761435 1.791577 5.147316 3.106599 5.320919 5.617474 4.426507 4.820557 0.000000 3.578473 4.860370 3.904756 5.098602 5.372732 3.154315 2.290770 4.527662 3.394535 4.345676 4.655800 3.788261 4.173257 0.980728 0.000000 5.020660 5.938713 4.869855 6.533204 6.697485 3.447655 2.480016 6.001930 3.936250 5.592271 5.910848 4.956861 5.480897 0.960663 1.560392 0.000000 2.774079 3.515747 3.270166 3.848881 4.383397 4.005000 3.441668 3.342631 4.047904 2.803804 3.037752 2.737553 2.978430 2.727726 1.775143 3.270728 0.000000 3.028996 3.776890 2.325081 3.352327 3.830222 3.794838 3.404151 3.076386 3.926693 3.015076 2.915984 1.764471 2.142829 3.114496 2.276195 3.652906 0.986113 0.000000 3.270885 2.553042 3.836945 4.190614 4.880278 4.977155 4.395351 3.733933 5.016938 1.868362 2.268735 3.126625 3.368696 3.498609 2.517892 3.889216 0.977196 1.556035 0.000000 3.968252 7.981961 3.451364 2.706199 1.759574 3.837119 4.544527 2.979848 3.402894 7.055939 6.707237 3.811291 3.177682 5.872472 5.667999 6.715079 5.194875 4.626016 5.912412 0.000000 4.274473 7.820064 2.790627 3.053529 2.233363 3.327038 4.063322 3.365063 3.131856 6.935470 6.539807 3.355555 2.944610 5.467757 5.311842 6.236723 4.969133 4.302706 5.727380 0.974120 0.000000 3.514550 8.027675 3.812495 3.007710 2.190526 3.358768 4.061550 2.958960 2.735351 7.101333 6.884604 4.145695 3.548399 5.407331 5.288247 6.295066 5.007487 4.597670 5.793316 0.972868 1.539447 0.000000 2.694014 7.739048 4.553645 3.821404 3.410817 2.834534 3.256982 3.241874 1.883872 6.861879 6.919771 4.743375 4.284688 4.344486 4.359671 5.285313 4.462434 4.436238 5.307157 2.877549 3.183791 1.951259 0.000000 3.232448 8.443973 5.512991 4.607070 4.196441 3.474499 3.862176 3.974458 2.502087 7.581077 7.712743 5.692942 5.215808 4.871493 4.978397 5.794427 5.204666 5.287143 6.024178 3.607449 4.002864 2.641852 0.961758 0.000000 1.724975 6.917461 4.400340 3.330158 3.167750 3.207483 3.388885 2.572814 2.351626 6.037054 6.159182 4.387273 3.883294 4.104068 3.931282 5.064720 3.784599 3.869808 4.549432 3.177560 3.520011 2.396732 0.988344 1.567397 0.000000 3.900951 3.499615 5.893688 4.087970 5.052805 7.536729 7.243513 3.753937 7.198055 2.851442 3.091147 4.981371 4.545616 6.724379 5.805425 7.304212 4.156687 4.371438 3.595203 6.692092 6.966664 6.702808 6.519748 7.067845 5.586736 0.000000 3.954247 3.842850 5.450101 3.482652 4.458399 7.422002 7.234722 3.362267 7.096156 3.111506 3.036862 4.540654 4.018315 6.921508 6.008802 7.537567 4.287351 4.282528 3.822906 6.170726 6.453040 6.305564 6.404532 7.018977 5.535135 0.973576 0.000000 3.987079 2.532827 5.551662 4.297262 5.264427 7.263349 6.878168 3.962561 7.036724 1.899444 2.269666 4.613603 4.363689 6.200338 5.245674 6.688258 3.584867 3.842003 2.872625 6.836261 6.979764 6.848070 6.609663 7.217559 5.685992 0.974235 1.544654 0.000000 4.864637 7.308353 1.839863 4.042296 3.578499 2.625512 3.198099 4.270853 3.030212 6.552333 6.135809 2.769853 2.982208 4.537569 4.473569 5.093919 4.452541 3.690256 5.238916 2.878090 1.939558 3.149628 4.060479 4.941162 4.319780 7.369747 6.943984 7.121892 0.000000 5.816222 8.027712 2.535452 4.925154 4.414363 3.116548 3.720871 5.212132 3.656740 7.320694 6.861438 3.510977 3.821158 5.107048 5.147210 5.549552 5.270603 4.497351 6.040426 3.544876 2.572407 3.864505 4.832656 5.657965 5.189932 8.272947 7.825174 7.995863 0.961703 0.000000 4.515714 7.284743 2.307798 4.296487 3.871300 1.631862 2.249311 4.296573 2.150460 6.538354 6.267346 3.118548 3.338324 3.742448 3.826575 4.334576 4.131856 3.542938 5.017016 3.107085 2.296317 3.062049 3.495519 4.329954 3.808113 7.394428 7.087777 7.123111 1.001695 1.578976 0.000000 2.682877 5.234385 6.449696 4.341516 5.027333 6.779107 6.507055 3.529754 6.183059 4.528199 5.021308 5.777331 5.218568 6.078655 5.387539 6.813145 4.291970 4.806068 4.174154 6.280149 6.734350 5.920518 5.110620 5.343182 4.144342 2.685658 3.219517 3.145112 7.412425 8.372400 7.144924 0.000000 3.002035 4.542464 6.214633 4.122897 4.942074 7.048724 6.765107 3.455953 6.542184 3.843605 4.283873 5.440336 4.902839 6.289772 5.492758 6.975227 4.143720 4.571078 3.849281 6.382598 6.784526 6.163706 5.601188 5.966087 4.627771 1.705335 2.305032 2.255819 7.382422 8.334874 7.223113 0.989369 0.000000 3.447949 6.018200 7.296082 4.944646 5.585275 7.561367 7.335625 4.181119 6.900215 5.353843 5.836509 6.632913 6.009751 6.959387 6.306275 7.704613 5.250185 5.744965 5.123765 6.825478 7.372555 6.453416 5.654063 5.769195 4.732826 3.190533 3.702905 3.808670 8.203262 9.164659 7.947094 0.960228 1.571538 0.000000 4.452609 4.827687 4.656534 2.670354 3.529539 7.219037 7.239113 3.114667 6.958980 4.047129 3.502040 3.846775 3.204861 7.320369 6.469861 7.968106 4.775767 4.366086 4.539202 5.258372 5.500288 5.670288 6.346907 7.079361 5.670017 2.869285 1.908766 3.173255 6.106473 6.897650 6.499246 4.639660 3.904793 5.119856 0.000000 3.804350 5.215971 4.071692 1.712306 2.548628 6.439430 6.545093 2.268628 6.129254 4.340920 3.844067 3.367072 2.559244 6.810378 6.029628 7.525876 4.447598 3.983849 4.413482 4.287338 4.580489 4.695457 5.456386 6.196909 4.840703 3.233720 2.363415 3.546166 5.348699 6.166782 5.724266 4.440162 3.876514 4.955453 0.988029 0.000000 5.222438 5.642874 5.368801 3.240034 3.968813 7.987079 8.074914 3.788492 7.696587 4.918033 4.346905 4.627396 3.950672 8.242623 7.408632 8.905017 5.729752 5.295150 5.499320 5.658158 5.969815 6.145833 6.978392 7.676929 6.348213 3.509804 2.542080 3.938962 6.727882 7.476566 7.193663 5.256698 4.528772 5.604926 0.961808 1.568633 0.000000 5.174175 3.179921 3.691790 3.977129 4.733989 6.734853 6.526280 4.297309 6.851480 2.651623 1.668795 2.800747 2.986448 6.273246 5.387765 6.628708 3.804137 3.241881 3.375672 6.095470 5.872265 6.498196 7.001373 7.878683 6.376469 3.866609 3.372150 3.354749 5.519835 6.156274 5.910377 5.876613 5.133140 6.645685 2.852138 3.189250 3.560278 0.000000 4.849384 3.674152 2.743178 3.576708 4.200989 5.907181 5.753848 3.937512 6.083181 3.056235 2.171678 1.901189 2.254979 5.669779 4.852594 6.046465 3.409051 2.659301 3.218463 5.383453 5.059376 5.802446 6.379819 7.293818 5.848734 4.352377 3.849164 3.862129 4.572852 5.188247 4.992112 5.998957 5.376126 6.817220 3.151283 3.193003 3.896868 0.974908 0.000000 0.982630 4.644879 3.835822 3.038073 3.511279 3.928083 3.617546 2.188712 3.530202 3.792021 4.055645 3.380427 3.074934 3.405606 2.725980 4.235379 1.812005 2.212978 2.351709 4.362327 4.462962 3.983382 3.181392 3.811040 2.298055 3.787858 3.913325 3.631256 4.652236 5.586257 4.272166 3.003333 3.153117 3.897649 4.491233 3.951982 5.360750 4.657107 4.314845 0.000000 4.962669 3.678310 3.931589 3.465947 4.275648 6.946359 6.827118 3.874892 6.940086 3.038306 2.164301 3.031093 2.895791 6.705178 5.817049 7.168925 4.141393 3.599107 3.762913 5.790144 5.707451 6.230521 6.839647 7.687928 6.194094 3.426544 2.744676 3.150522 5.681550 6.372091 6.109890 5.503303 4.726675 6.189976 1.915214 2.370709 2.586336 0.974478 1.540211 4.617022 0.000000 0.986117 5.343956 5.093440 3.247561 3.756839 5.104261 4.919249 2.285473 4.480065 4.496767 4.832707 4.586071 4.023369 4.782085 4.181837 5.625549 3.267383 3.670118 3.528092 4.770720 5.167044 4.328994 3.451388 3.807485 2.468746 3.407203 3.622379 3.630923 5.828735 6.784421 5.499137 1.721164 2.192476 2.472415 4.475626 3.962760 5.202182 5.453835 5.295796 1.573703 5.168063 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:.1142,1.6345,-.9094;-3.4145,.2711,2.9498;1.2429,-2.0601,.8517;-.2546,-.9602,-1.7287;.6162,-1.1938,-2.1328;3.7249,.4448,.799;3.2708,.9269,1.5209;-.1942,.0052,-1.5444;3.494,.9177,-.0208;-2.8706,.1982,2.1599;-2.7688,-.7739,1.9604;.3027,-1.79,.8451;.1127,-1.5853,-.0979;2.1844,1.7817,2.6605;1.2663,1.4909,2.4755;2.2819,1.8123,3.6157;-.1618,.7653,1.7105;.051,-.1779,1.5168;-1.095,.7571,2.0004;2.3609,-1.3133,-2.327;2.6945,-1.7204,-1.5074;2.6472,-.3851,-2.272;2.701,1.4606,-1.6412;3.0568,2.2199,-2.1122;1.7613,1.6725,-1.4202;-3.6889,.8763,-.4861;-3.4908,.0099,-.8834;-3.524,.7592,.4669;3.0203,-2.0488,.3762;3.6971,-2.6687,.6636;3.3421,-1.1309,.6154;-2.1938,2.9105,-1.4024;-2.8259,2.2044,-1.1183;-2.5953,3.3759,-2.1401;-2.805,-1.6887,-1.4199;-1.8767,-1.5079,-1.706;-3.2246,-2.1936,-2.1228;-2.4095,-2.2816,1.3418;-1.4389,-2.3733,1.3362;.0103,1.4841,.0561;-2.657,-2.2689,.3994;-.6342,2.2178,-1.1779; 0.3939068 0.2415133 0.2380801 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= 1.68D-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= 488 487 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69475121920 -1070.69475122 1 1.067232630233e+03 -5.116171760459e+03 1.686560878115e+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 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. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. 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= 6.14D+01 1.18D+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= 2.52D+00 1.36D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.59D-02 1.19D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.86D-05 8.43D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.07D-07 2.97D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.44D-11 5.56D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.55D-14 1.77D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.96D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.649 -0.788 122.506 -0.678 -0.018 121.186 147.579 -1.552 146.075 -0.399 -0.611 146.373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13730.900S Tue Nov 5 02:34:10 2024 -19.14653 -19.14285 -19.14167 -19.13495 -19.13001 -19.12758 -19.12684 -19.12670 -19.12566 -19.12270 -19.12177 -19.11496 -19.11457 -19.11136 -1.04137 -1.03536 -1.03387 -1.02861 -1.02490 -1.02046 -1.01845 -1.01364 -1.01074 -1.00805 -1.00322 -0.99715 -0.99618 -0.99337 -0.56526 -0.56137 -0.55838 -0.55252 -0.54952 -0.54401 -0.54313 -0.53630 -0.53425 -0.53382 -0.52872 -0.52782 -0.52663 -0.52436 -0.45592 -0.44695 -0.43800 -0.43688 -0.42476 -0.41507 -0.40828 -0.40391 -0.39847 -0.39517 -0.38492 -0.38253 -0.37160 -0.36030 -0.34359 -0.33980 -0.33770 -0.33567 -0.33390 -0.33053 -0.32918 -0.32474 -0.32251 -0.32113 -0.31902 -0.31262 -0.31194 -0.30953 -0.01058 0.01194 0.02240 0.02566 0.03610 0.03869 0.06202 0.07275 0.08147 0.09103 0.09312 0.09496 0.09760 0.10141 0.11673 0.11932 0.12339 0.12627 0.13694 0.13886 0.14230 0.14864 0.15241 0.16037 0.16411 0.16478 0.17071 0.17282 0.17739 0.18196 0.18794 0.18979 0.19903 0.20329 0.21305 0.21470 0.21571 0.22117 0.22752 0.22999 0.23433 0.23886 0.24074 0.24365 0.24588 0.24784 0.24886 0.25155 0.25595 0.25791 0.25982 0.26529 0.26712 0.27431 0.27626 0.27868 0.28164 0.28373 0.28805 0.28948 0.29270 0.29484 0.29619 0.30237 0.31309 0.31643 0.31835 0.32981 0.34643 0.36269 0.37722 0.37903 0.41578 0.42952 0.43629 0.44052 0.44362 0.45960 0.46693 0.47321 0.48689 0.49893 0.50445 0.51370 0.52229 0.52392 0.53363 0.53785 0.54803 0.55447 0.56125 0.56409 0.56974 0.57469 0.58266 0.58783 0.59209 0.60048 0.60935 0.61867 0.62062 0.63215 0.63534 0.64300 0.65222 0.65835 0.67058 0.67980 0.68612 0.69402 0.70821 0.73188 0.92508 0.93393 0.94070 0.95882 0.96068 0.96793 0.97262 0.98271 0.98811 0.98897 0.99550 1.00268 1.00512 1.01052 1.01723 1.02225 1.03077 1.03576 1.04435 1.04777 1.05170 1.05343 1.05927 1.06828 1.07196 1.07668 1.08490 1.09490 1.09666 1.10345 1.11069 1.11221 1.12261 1.12627 1.13094 1.13993 1.14575 1.16261 1.16762 1.18874 1.20036 1.22385 1.23710 1.24788 1.26212 1.26661 1.27436 1.28678 1.29718 1.30267 1.30662 1.31584 1.32375 1.33257 1.33593 1.34469 1.35243 1.35781 1.36292 1.37234 1.37954 1.38433 1.39869 1.40114 1.40792 1.41908 1.42761 1.43415 1.44419 1.46055 1.46290 1.46707 1.47124 1.49117 1.49248 1.50005 1.51607 1.52689 1.53385 1.53774 1.54512 1.55697 1.57784 1.59114 1.59575 1.60155 1.61107 1.61996 1.62495 1.64467 1.65406 1.66476 1.66853 1.67780 1.68519 1.70624 1.72006 1.72361 1.73880 1.75412 1.76149 1.76809 1.77382 1.79183 1.79786 1.80165 1.81073 1.82022 1.83079 1.85263 1.87830 1.88648 2.01920 2.02248 2.02720 2.03320 2.03488 2.04390 2.17730 2.18790 2.22018 2.23035 2.23577 2.26294 2.28716 2.28921 2.29620 2.30506 2.30855 2.32508 2.33337 2.34875 2.35433 2.36979 2.37373 2.39693 2.40763 2.41348 2.42574 2.46203 2.47181 2.48961 2.51374 2.51669 2.52581 2.53123 2.61349 2.62018 2.64347 2.65793 2.66442 2.67174 2.69159 2.70626 2.70846 2.73011 2.73741 2.74746 2.75511 2.79113 2.81093 2.82047 2.82882 2.83594 2.85571 2.87328 2.89141 2.89434 3.05636 3.06765 3.07189 3.07671 3.08442 3.10099 3.10760 3.10999 3.11513 3.12142 3.12555 3.12790 3.13518 3.13673 3.14091 3.14452 3.14530 3.15129 3.15662 3.16354 3.17055 3.17825 3.18207 3.19748 3.20200 3.20620 3.22241 3.22378 3.29343 3.30554 3.30854 3.31163 3.31263 3.31793 3.32761 3.34008 3.34207 3.35162 3.36175 3.36400 3.37843 3.39106 3.66230 3.68094 3.69908 3.70690 3.71516 3.72621 3.73368 3.73674 3.74487 3.75194 3.76163 3.77347 3.78356 3.80532 3.88455 3.88978 3.89408 3.90058 3.91027 3.91360 3.92152 3.92594 3.93817 3.94159 3.95488 3.97459 3.98600 4.01010 4.97393 4.97887 5.00141 5.00673 5.01684 5.02130 5.02469 5.02855 5.03673 5.04085 5.08422 5.10701 5.11533 5.13479 5.37512 5.38252 5.39111 5.40577 5.40945 5.41687 5.42698 5.46274 5.46668 5.48287 5.49651 5.52029 5.52668 5.53961 5.64084 5.64747 5.65851 5.65931 5.66412 5.67419 5.67957 5.68715 5.69772 5.70608 5.72550 5.74636 5.75263 5.75962 49.87280 49.88191 49.90360 49.91072 49.91336 49.91862 49.92997 49.93903 49.93995 49.94787 49.95342 49.96284 49.96851 49.98234 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 -0.830206 0.307030 0.429394 -0.809041 0.442569 -0.684003 0.394424 0.365371 0.345157 -0.758725 0.395657 -0.789151 0.346566 -0.674224 0.369613 0.275666 -0.768431 0.380257 0.417582 -0.633759 0.345696 0.328369 -0.726791 0.306220 0.388632 -0.651833 0.351379 0.339531 -0.774786 0.309161 0.408518 -0.701599 0.400009 0.279454 -0.739756 0.396255 0.309120 -0.618030 0.336796 0.384970 0.337088 0.469850 -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 0.024614 -0.001101 0.055578 -0.056037 -0.013191 -0.028945 0.029408 0.040306 -0.031938 0.039077 -0.057107 -0.022136 -0.034380 0.055854 -0.00000 -2.38395409e-01 9.85478033e-02 1.45340354e-01 1.31648687e+02 -7.87837138e-01 1.22506403e+02 -6.77917491e-01 -1.77205870e-02 1.21186372e+02 -0.5191 0.0003 0.0004 0.0009 3.1404 3.9316 37.2938 50.0513 55.5552 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 37.2932 50.0508 55.5551 58.4537 61.6523 66.7764 67.5179 70.2661 73.0606 77.6116 84.5429 95.0998 103.4985 106.9566 144.8545 160.6236 165.2240 167.4298 175.9521 179.4396 185.8401 189.3692 191.6409 202.5921 208.0044 215.5932 220.7191 231.9324 236.6489 242.8637 248.5184 290.4282 296.5496 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF12 gas 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 1291.7281891429 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) -0.0446882516 0.000000 5.404094 0.000000 4.245642 5.615054 0.000000 2.745793 5.778387 3.179700 0.000000 3.122132 6.650221 3.170206 0.987971 0.000000 4.167874 7.458409 3.526699 4.919254 4.576480 0.000000 4.046121 6.867781 3.671868 5.152548 4.989314 0.979624 0.000000 1.775635 5.535282 3.474449 0.984643 1.562183 4.587345 4.717136 0.000000 3.567391 7.547887 3.833523 4.527083 4.147299 0.974216 1.557777 4.093434 0.000000 4.515790 0.961860 4.871631 4.827669 5.702836 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0.3939068 0.2415133 0.2380801 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= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69475121919 -1070.69475122 1 1.067232626148e+03 -5.116171758357e+03 1.686560880098e+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. PT144.500S Tue Nov 5 02:34:46 2024 -19.14653 -19.14285 -19.14167 -19.13495 -19.13001 -19.12758 -19.12684 -19.12670 -19.12566 -19.12270 -19.12177 -19.11496 -19.11457 -19.11136 -1.04137 -1.03536 -1.03387 -1.02861 -1.02490 -1.02046 -1.01845 -1.01364 -1.01074 -1.00805 -1.00322 -0.99715 -0.99618 -0.99337 -0.56526 -0.56137 -0.55838 -0.55252 -0.54952 -0.54401 -0.54313 -0.53630 -0.53425 -0.53382 -0.52872 -0.52782 -0.52663 -0.52436 -0.45592 -0.44695 -0.43800 -0.43688 -0.42476 -0.41507 -0.40828 -0.40391 -0.39847 -0.39517 -0.38492 -0.38253 -0.37160 -0.36030 -0.34359 -0.33980 -0.33770 -0.33567 -0.33390 -0.33053 -0.32918 -0.32474 -0.32251 -0.32113 -0.31902 -0.31262 -0.31194 -0.30953 -0.01058 0.01194 0.02240 0.02566 0.03610 0.03869 0.06202 0.07275 0.08147 0.09103 0.09312 0.09496 0.09760 0.10141 0.11673 0.11932 0.12339 0.12627 0.13694 0.13886 0.14230 0.14864 0.15241 0.16037 0.16411 0.16478 0.17071 0.17282 0.17739 0.18196 0.18794 0.18979 0.19903 0.20329 0.21305 0.21470 0.21571 0.22117 0.22752 0.22999 0.23433 0.23886 0.24074 0.24365 0.24588 0.24784 0.24886 0.25155 0.25595 0.25791 0.25982 0.26529 0.26712 0.27431 0.27626 0.27868 0.28164 0.28373 0.28805 0.28948 0.29270 0.29484 0.29619 0.30237 0.31309 0.31643 0.31835 0.32981 0.34643 0.36269 0.37722 0.37903 0.41578 0.42952 0.43629 0.44052 0.44362 0.45960 0.46693 0.47321 0.48689 0.49893 0.50445 0.51370 0.52229 0.52392 0.53363 0.53785 0.54803 0.55447 0.56125 0.56409 0.56974 0.57469 0.58266 0.58783 0.59209 0.60048 0.60935 0.61867 0.62062 0.63215 0.63534 0.64300 0.65222 0.65835 0.67058 0.67980 0.68612 0.69402 0.70821 0.73188 0.92508 0.93393 0.94070 0.95882 0.96068 0.96793 0.97262 0.98271 0.98811 0.98897 0.99550 1.00268 1.00512 1.01052 1.01723 1.02225 1.03077 1.03576 1.04435 1.04777 1.05170 1.05343 1.05927 1.06828 1.07196 1.07668 1.08490 1.09490 1.09666 1.10345 1.11069 1.11221 1.12261 1.12627 1.13094 1.13993 1.14575 1.16261 1.16762 1.18874 1.20036 1.22385 1.23710 1.24788 1.26212 1.26661 1.27436 1.28678 1.29718 1.30267 1.30662 1.31584 1.32375 1.33257 1.33593 1.34469 1.35243 1.35781 1.36292 1.37234 1.37954 1.38433 1.39869 1.40114 1.40792 1.41908 1.42761 1.43415 1.44419 1.46055 1.46290 1.46707 1.47124 1.49117 1.49248 1.50005 1.51607 1.52689 1.53385 1.53774 1.54512 1.55697 1.57784 1.59114 1.59575 1.60155 1.61107 1.61996 1.62495 1.64467 1.65406 1.66476 1.66853 1.67780 1.68519 1.70624 1.72006 1.72361 1.73880 1.75412 1.76149 1.76809 1.77382 1.79183 1.79786 1.80165 1.81073 1.82022 1.83079 1.85263 1.87830 1.88648 2.01920 2.02248 2.02720 2.03320 2.03488 2.04390 2.17730 2.18790 2.22018 2.23035 2.23577 2.26294 2.28716 2.28921 2.29620 2.30506 2.30855 2.32508 2.33337 2.34875 2.35433 2.36979 2.37373 2.39693 2.40763 2.41348 2.42574 2.46203 2.47181 2.48961 2.51374 2.51669 2.52581 2.53123 2.61349 2.62018 2.64347 2.65793 2.66442 2.67174 2.69159 2.70626 2.70846 2.73011 2.73741 2.74746 2.75511 2.79113 2.81093 2.82047 2.82882 2.83594 2.85571 2.87328 2.89141 2.89434 3.05636 3.06765 3.07189 3.07671 3.08442 3.10099 3.10760 3.10999 3.11513 3.12142 3.12555 3.12790 3.13518 3.13673 3.14091 3.14452 3.14530 3.15129 3.15662 3.16354 3.17055 3.17825 3.18207 3.19748 3.20200 3.20620 3.22241 3.22378 3.29343 3.30554 3.30854 3.31163 3.31263 3.31793 3.32761 3.34008 3.34207 3.35162 3.36175 3.36400 3.37843 3.39106 3.66230 3.68094 3.69908 3.70690 3.71516 3.72621 3.73368 3.73674 3.74487 3.75194 3.76163 3.77347 3.78356 3.80532 3.88455 3.88978 3.89408 3.90058 3.91027 3.91360 3.92152 3.92594 3.93817 3.94159 3.95488 3.97459 3.98600 4.01010 4.97393 4.97887 5.00141 5.00673 5.01684 5.02130 5.02469 5.02855 5.03673 5.04085 5.08422 5.10701 5.11533 5.13479 5.37512 5.38252 5.39111 5.40577 5.40945 5.41687 5.42698 5.46274 5.46668 5.48287 5.49651 5.52029 5.52668 5.53961 5.64084 5.64747 5.65851 5.65931 5.66412 5.67419 5.67957 5.68715 5.69772 5.70608 5.72550 5.74636 5.75263 5.75962 49.87280 49.88191 49.90360 49.91072 49.91336 49.91862 49.92997 49.93903 49.93995 49.94787 49.95342 49.96284 49.96851 49.98234 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 -0.830206 0.307030 0.429394 -0.809041 0.442569 -0.684003 0.394423 0.365371 0.345157 -0.758725 0.395657 -0.789151 0.346566 -0.674224 0.369613 0.275666 -0.768431 0.380256 0.417582 -0.633759 0.345696 0.328369 -0.726790 0.306220 0.388632 -0.651833 0.351379 0.339531 -0.774786 0.309161 0.408518 -0.701599 0.400009 0.279455 -0.739756 0.396255 0.309120 -0.618030 0.336796 0.384970 0.337088 0.469850 -0.00000 -0.6059 0.2505 0.3694 0.7526 -94.5348 -92.1291 -78.8993 -0.1288 4.7292 -4.1799 -6.0137 -3.6081 9.6218 -0.1288 4.7292 -4.1799 -4.5124 1.0366 55.6997 22.0858 -20.2294 -1.6508 -34.0690 44.9759 -39.0727 -41.6368 -3548.6008 -1542.7152 -1249.4717 -38.7423 -48.3543 -79.2483 -71.8782 102.7844 11.2196 -687.1101 -617.8422 -426.6584 -46.1420 111.0425 56.4435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6947512 RMSD=1.630e-09 Dipole=0.0837509,-0.2357059,-0.1584183 Quadrupole=7.8035293,-4.5015502,-3.3019791,-0.6123288,3.5617637,-1.4549288 PG=C01 [X(H28O14)] 0 -1.5318707827 -0.9189994845 0.5508301237 0 2.4806673291 -2.7884509814 -2.5489957424 0 1.6885767956 1.8474339205 0.5185754025 0 -1.1349192304 1.3955049189 -0.8721510501 0 -1.3823820711 2.1011340094 -0.2264448001 0 0.5793592938 0.8095931719 3.7013617439 0 1.0095113929 -0.0621888176 3.5804093483 0 -1.3920521098 0.5526695974 -0.432796068 0 -0.368214373 0.6629992876 3.5289942149 0 1.8110970821 -2.1886040995 -2.2068920755 0 2.0599557598 -1.2689836844 -2.5026162441 0 1.5499625484 1.2512622383 -0.2446186494 0 0.6100906909 1.3913025144 -0.4979646723 0 1.6419774665 -1.6636468779 3.0853664043 0 1.589612708 -1.7180239611 2.1075482469 0 2.4882245785 -2.0388402192 3.3422128817 0 1.1992392912 -1.3840349051 0.4083741183 0 1.4422444581 -0.4459426443 0.2257528733 0 1.4492550513 -1.8697824678 -0.4018436987 0 -1.4782558056 2.978313962 1.2958774581 0 -0.5581474439 3.1122101865 1.5863635401 0 -1.8318060434 2.3093045125 1.9073520017 0 -2.0741595201 0.5596779626 2.7364982329 0 -2.825169742 0.2713655226 3.2636020866 0 -1.9827896592 -0.0812485392 1.9897128323 0 -0.876079085 -1.9952421002 -3.1409248502 0 -0.8497925747 -1.0430551837 -3.3421694993 0 0.034017037 -2.2213101754 -2.8768194894 0 1.283169769 2.744900817 2.0726971006 0 1.8235215897 3.4079074431 2.5123735216 0 1.1000807261 2.0235105929 2.7431201032 0 -2.5694729574 -2.6908801183 -1.1759148918 0 -2.013871486 -2.4809197784 -1.9671639888 0 -3.4425388088 -2.9332297819 -1.4938164342 0 -0.5761140992 0.8441933841 -3.4245192779 0 -0.8985504446 1.1848605416 -2.5549321387 0 -0.9924253595 1.3764094901 -4.108993348 0 2.1712021762 0.3640997458 -2.8274827262 0 2.2209847394 0.8309816753 -1.9730895613 0 -0.5999923932 -1.2306137179 0.5586681788 0 1.3151666861 0.6383282287 -3.2037924351 0 -2.0403294548 -1.5883735792 0.0352379718 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 geom=check guess=readpop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5319,-.919,.5508;2.4807,-2.7885,-2.549;1.6886,1.8474,.5186;-1.1349,1.3955,-.8722;-1.3824,2.1011,-.2264;.5794,.8096,3.7014;1.0095,-.0622,3.5804;-1.3921,.5527,-.4328;-.3682,.663,3.529;1.8111,-2.1886,-2.2069;2.06,-1.269,-2.5026;1.55,1.2513,-.2446;.6101,1.3913,-.498;1.642,-1.6636,3.0854;1.5896,-1.718,2.1075;2.4882,-2.0388,3.3422;1.1992,-1.384,.4084;1.4422,-.4459,.2258;1.4493,-1.8698,-.4018;-1.4783,2.9783,1.2959;-.5581,3.1122,1.5864;-1.8318,2.3093,1.9074;-2.0742,.5597,2.7365;-2.8252,.2714,3.2636;-1.9828,-.0812,1.9897;-.8761,-1.9952,-3.1409;-.8498,-1.0431,-3.3422;.034,-2.2213,-2.8768;1.2832,2.7449,2.0727;1.8235,3.4079,2.5124;1.1001,2.0235,2.7431;-2.5695,-2.6909,-1.1759;-2.0139,-2.4809,-1.9672;-3.4425,-2.9332,-1.4938;-.5761,.8442,-3.4245;-.8985,1.1849,-2.5549;-.9924,1.3764,-4.109;2.1712,.3641,-2.8275;2.221,.831,-1.9731;-.6,-1.2306,.5587;1.3152,.6383,-3.2038;-2.0403,-1.5884,.0352; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF12 gas 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 1291.7281891429 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) -0.0446882516 0.000000 5.404094 0.000000 4.245642 5.615054 0.000000 2.745793 5.778387 3.179700 0.000000 3.122132 6.650221 3.170206 0.987971 0.000000 4.167874 7.458409 3.526699 4.919254 4.576480 0.000000 4.046121 6.867781 3.671868 5.152548 4.989314 0.979624 0.000000 1.775635 5.535282 3.474449 0.984643 1.562183 4.587345 4.717136 0.000000 3.567391 7.547887 3.833523 4.527083 4.147299 0.974216 1.557777 4.093434 0.000000 4.515790 0.961860 4.871631 4.827669 5.702836 6.738978 6.217479 4.574075 6.766198 0.000000 4.727287 1.577317 4.356326 4.468237 5.328071 6.708352 6.289912 4.418024 6.782986 0.997540 0.000000 3.852333 4.742958 0.978315 2.761013 3.053073 4.087530 4.080206 3.029669 4.273829 3.968802 3.422029 0.000000 3.320462 5.017582 1.550659 1.784683 2.132494 4.239537 4.348024 2.171665 4.207601 4.144705 3.632886 0.983440 0.000000 4.129369 5.806429 4.349514 5.721146 5.855631 2.761435 1.791577 5.147316 3.106599 5.320919 5.617474 4.426507 4.820557 0.000000 3.578473 4.860370 3.904756 5.098602 5.372732 3.154315 2.290770 4.527662 3.394535 4.345676 4.655800 3.788261 4.173257 0.980728 0.000000 5.020660 5.938713 4.869855 6.533204 6.697485 3.447655 2.480016 6.001930 3.936250 5.592271 5.910848 4.956861 5.480897 0.960663 1.560392 0.000000 2.774079 3.515747 3.270166 3.848881 4.383397 4.005000 3.441668 3.342631 4.047904 2.803804 3.037752 2.737553 2.978430 2.727726 1.775143 3.270728 0.000000 3.028996 3.776890 2.325081 3.352327 3.830222 3.794838 3.404151 3.076386 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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:.1142,1.6345,-.9094;-3.4145,.2711,2.9498;1.2429,-2.0601,.8517;-.2546,-.9602,-1.7287;.6162,-1.1938,-2.1328;3.7249,.4448,.799;3.2708,.9269,1.5209;-.1942,.0052,-1.5444;3.494,.9177,-.0208;-2.8706,.1982,2.1599;-2.7688,-.7739,1.9604;.3027,-1.79,.8451;.1127,-1.5853,-.0979;2.1844,1.7817,2.6605;1.2663,1.4909,2.4755;2.2819,1.8123,3.6157;-.1618,.7653,1.7105;.051,-.1779,1.5168;-1.095,.7571,2.0004;2.3609,-1.3133,-2.327;2.6945,-1.7204,-1.5074;2.6472,-.3851,-2.272;2.701,1.4606,-1.6412;3.0568,2.2199,-2.1122;1.7613,1.6725,-1.4202;-3.6889,.8763,-.4861;-3.4908,.0099,-.8834;-3.524,.7592,.4669;3.0203,-2.0488,.3762;3.6971,-2.6687,.6636;3.3421,-1.1309,.6154;-2.1938,2.9105,-1.4024;-2.8259,2.2044,-1.1183;-2.5953,3.3759,-2.1401;-2.805,-1.6887,-1.4199;-1.8767,-1.5079,-1.706;-3.2246,-2.1936,-2.1228;-2.4095,-2.2816,1.3418;-1.4389,-2.3733,1.3362;.0103,1.4841,.0561;-2.657,-2.2689,.3994;-.6342,2.2178,-1.1779; 0.3939068 0.2415133 0.2380801 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= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69475121919 -1070.69475122 1 1.067232626148e+03 -5.116171758357e+03 1.686560880098e+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. PT17537.700S Tue Nov 5 03:51:46 2024 -19.14653 -19.14285 -19.14167 -19.13495 -19.13001 -19.12758 -19.12684 -19.12670 -19.12566 -19.12270 -19.12177 -19.11496 -19.11457 -19.11136 -1.04137 -1.03536 -1.03387 -1.02861 -1.02490 -1.02046 -1.01845 -1.01364 -1.01074 -1.00805 -1.00322 -0.99715 -0.99618 -0.99337 -0.56526 -0.56137 -0.55838 -0.55252 -0.54952 -0.54401 -0.54313 -0.53630 -0.53425 -0.53382 -0.52872 -0.52782 -0.52663 -0.52436 -0.45592 -0.44695 -0.43800 -0.43688 -0.42476 -0.41507 -0.40828 -0.40391 -0.39847 -0.39517 -0.38492 -0.38253 -0.37160 -0.36030 -0.34359 -0.33980 -0.33770 -0.33567 -0.33390 -0.33053 -0.32918 -0.32474 -0.32251 -0.32113 -0.31902 -0.31262 -0.31194 -0.30953 -0.01058 0.01194 0.02240 0.02566 0.03610 0.03869 0.06202 0.07275 0.08147 0.09103 0.09312 0.09496 0.09760 0.10141 0.11673 0.11932 0.12339 0.12627 0.13694 0.13886 0.14230 0.14864 0.15241 0.16037 0.16411 0.16478 0.17071 0.17282 0.17739 0.18196 0.18794 0.18979 0.19903 0.20329 0.21305 0.21470 0.21571 0.22117 0.22752 0.22999 0.23433 0.23886 0.24074 0.24365 0.24588 0.24784 0.24886 0.25155 0.25595 0.25791 0.25982 0.26529 0.26712 0.27431 0.27626 0.27868 0.28164 0.28373 0.28805 0.28948 0.29270 0.29484 0.29619 0.30237 0.31309 0.31643 0.31835 0.32981 0.34643 0.36269 0.37722 0.37903 0.41578 0.42952 0.43629 0.44052 0.44362 0.45960 0.46693 0.47321 0.48689 0.49893 0.50445 0.51370 0.52229 0.52392 0.53363 0.53785 0.54803 0.55447 0.56125 0.56409 0.56974 0.57469 0.58266 0.58783 0.59209 0.60048 0.60935 0.61867 0.62062 0.63215 0.63534 0.64300 0.65222 0.65835 0.67058 0.67980 0.68612 0.69402 0.70821 0.73188 0.92508 0.93393 0.94070 0.95882 0.96068 0.96793 0.97262 0.98271 0.98811 0.98897 0.99550 1.00268 1.00512 1.01052 1.01723 1.02225 1.03077 1.03576 1.04435 1.04777 1.05170 1.05343 1.05927 1.06828 1.07196 1.07668 1.08490 1.09490 1.09666 1.10345 1.11069 1.11221 1.12261 1.12627 1.13094 1.13993 1.14575 1.16261 1.16762 1.18874 1.20036 1.22385 1.23710 1.24788 1.26212 1.26661 1.27436 1.28678 1.29718 1.30267 1.30662 1.31584 1.32375 1.33257 1.33593 1.34469 1.35243 1.35781 1.36292 1.37234 1.37954 1.38433 1.39869 1.40114 1.40792 1.41908 1.42761 1.43415 1.44419 1.46055 1.46290 1.46707 1.47124 1.49117 1.49248 1.50005 1.51607 1.52689 1.53385 1.53774 1.54512 1.55697 1.57784 1.59114 1.59575 1.60155 1.61107 1.61996 1.62495 1.64467 1.65406 1.66476 1.66853 1.67780 1.68519 1.70624 1.72006 1.72361 1.73880 1.75412 1.76149 1.76809 1.77382 1.79183 1.79786 1.80165 1.81073 1.82022 1.83079 1.85263 1.87830 1.88648 2.01920 2.02248 2.02720 2.03320 2.03488 2.04390 2.17730 2.18790 2.22018 2.23035 2.23577 2.26294 2.28716 2.28921 2.29620 2.30506 2.30855 2.32508 2.33337 2.34875 2.35433 2.36979 2.37373 2.39693 2.40763 2.41348 2.42574 2.46203 2.47181 2.48961 2.51374 2.51669 2.52581 2.53123 2.61349 2.62018 2.64347 2.65793 2.66442 2.67174 2.69159 2.70626 2.70846 2.73011 2.73741 2.74746 2.75511 2.79113 2.81093 2.82047 2.82882 2.83594 2.85571 2.87328 2.89141 2.89434 3.05636 3.06765 3.07189 3.07671 3.08442 3.10099 3.10760 3.10999 3.11513 3.12142 3.12555 3.12790 3.13518 3.13673 3.14091 3.14452 3.14530 3.15129 3.15662 3.16354 3.17055 3.17825 3.18207 3.19748 3.20200 3.20620 3.22241 3.22378 3.29343 3.30554 3.30854 3.31163 3.31263 3.31793 3.32761 3.34008 3.34207 3.35162 3.36175 3.36400 3.37843 3.39106 3.66230 3.68094 3.69908 3.70690 3.71516 3.72621 3.73368 3.73674 3.74487 3.75194 3.76163 3.77347 3.78356 3.80532 3.88455 3.88978 3.89408 3.90058 3.91027 3.91360 3.92152 3.92594 3.93817 3.94159 3.95488 3.97459 3.98600 4.01010 4.97393 4.97887 5.00141 5.00673 5.01684 5.02130 5.02469 5.02855 5.03673 5.04085 5.08422 5.10701 5.11533 5.13479 5.37512 5.38252 5.39111 5.40577 5.40945 5.41687 5.42698 5.46274 5.46668 5.48287 5.49651 5.52029 5.52668 5.53961 5.64084 5.64747 5.65851 5.65931 5.66412 5.67419 5.67957 5.68715 5.69772 5.70608 5.72550 5.74636 5.75263 5.75962 49.87280 49.88191 49.90360 49.91072 49.91336 49.91862 49.92997 49.93903 49.93995 49.94787 49.95342 49.96284 49.96851 49.98234 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 -0.830206 0.307030 0.429394 -0.809041 0.442569 -0.684003 0.394423 0.365371 0.345157 -0.758725 0.395657 -0.789151 0.346566 -0.674224 0.369613 0.275666 -0.768431 0.380256 0.417582 -0.633759 0.345696 0.328369 -0.726790 0.306220 0.388632 -0.651833 0.351379 0.339531 -0.774786 0.309161 0.408518 -0.701599 0.400009 0.279455 -0.739756 0.396255 0.309120 -0.618030 0.336796 0.384970 0.337088 0.469850 -0.00000 -0.6059 0.2505 0.3694 0.7526 -94.5348 -92.1291 -78.8993 -0.1288 4.7292 -4.1799 -6.0137 -3.6081 9.6218 -0.1288 4.7292 -4.1799 -4.5124 1.0366 55.6997 22.0858 -20.2294 -1.6508 -34.0690 44.9759 -39.0727 -41.6368 -3548.6008 -1542.7152 -1249.4717 -38.7423 -48.3543 -79.2483 -71.8782 102.7844 11.2196 -687.1101 -617.8422 -426.6584 -46.1420 111.0425 56.4435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6947512 RMSD=1.630e-09 Dipole=0.0837509,-0.2357059,-0.1584183 Quadrupole=7.8035293,-4.5015502,-3.3019791,-0.6123288,3.5617637,-1.4549288 PG=C01 [X(H28O14)] 0 -1.5318707827 -0.9189994845 0.5508301237 0 2.4806673291 -2.7884509814 -2.5489957424 0 1.6885767956 1.8474339205 0.5185754025 0 -1.1349192304 1.3955049189 -0.8721510501 0 -1.3823820711 2.1011340094 -0.2264448001 0 0.5793592938 0.8095931719 3.7013617439 0 1.0095113929 -0.0621888176 3.5804093483 0 -1.3920521098 0.5526695974 -0.432796068 0 -0.368214373 0.6629992876 3.5289942149 0 1.8110970821 -2.1886040995 -2.2068920755 0 2.0599557598 -1.2689836844 -2.5026162441 0 1.5499625484 1.2512622383 -0.2446186494 0 0.6100906909 1.3913025144 -0.4979646723 0 1.6419774665 -1.6636468779 3.0853664043 0 1.589612708 -1.7180239611 2.1075482469 0 2.4882245785 -2.0388402192 3.3422128817 0 1.1992392912 -1.3840349051 0.4083741183 0 1.4422444581 -0.4459426443 0.2257528733 0 1.4492550513 -1.8697824678 -0.4018436987 0 -1.4782558056 2.978313962 1.2958774581 0 -0.5581474439 3.1122101865 1.5863635401 0 -1.8318060434 2.3093045125 1.9073520017 0 -2.0741595201 0.5596779626 2.7364982329 0 -2.825169742 0.2713655226 3.2636020866 0 -1.9827896592 -0.0812485392 1.9897128323 0 -0.876079085 -1.9952421002 -3.1409248502 0 -0.8497925747 -1.0430551837 -3.3421694993 0 0.034017037 -2.2213101754 -2.8768194894 0 1.283169769 2.744900817 2.0726971006 0 1.8235215897 3.4079074431 2.5123735216 0 1.1000807261 2.0235105929 2.7431201032 0 -2.5694729574 -2.6908801183 -1.1759148918 0 -2.013871486 -2.4809197784 -1.9671639888 0 -3.4425388088 -2.9332297819 -1.4938164342 0 -0.5761140992 0.8441933841 -3.4245192779 0 -0.8985504446 1.1848605416 -2.5549321387 0 -0.9924253595 1.3764094901 -4.108993348 0 2.1712021762 0.3640997458 -2.8274827262 0 2.2209847394 0.8309816753 -1.9730895613 0 -0.5999923932 -1.2306137179 0.5586681788 0 1.3151666861 0.6383282287 -3.2037924351 0 -2.0403294548 -1.5883735792 0.0352379718 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 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:-1.5319,-.919,.5508;2.4807,-2.7885,-2.549;1.6886,1.8474,.5186;-1.1349,1.3955,-.8722;-1.3824,2.1011,-.2264;.5794,.8096,3.7014;1.0095,-.0622,3.5804;-1.3921,.5527,-.4328;-.3682,.663,3.529;1.8111,-2.1886,-2.2069;2.06,-1.269,-2.5026;1.55,1.2513,-.2446;.6101,1.3913,-.498;1.642,-1.6636,3.0854;1.5896,-1.718,2.1075;2.4882,-2.0388,3.3422;1.1992,-1.384,.4084;1.4422,-.4459,.2258;1.4493,-1.8698,-.4018;-1.4783,2.9783,1.2959;-.5581,3.1122,1.5864;-1.8318,2.3093,1.9074;-2.0742,.5597,2.7365;-2.8252,.2714,3.2636;-1.9828,-.0812,1.9897;-.8761,-1.9952,-3.1409;-.8498,-1.0431,-3.3422;.034,-2.2213,-2.8768;1.2832,2.7449,2.0727;1.8235,3.4079,2.5124;1.1001,2.0235,2.7431;-2.5695,-2.6909,-1.1759;-2.0139,-2.4809,-1.9672;-3.4425,-2.9332,-1.4938;-.5761,.8442,-3.4245;-.8985,1.1849,-2.5549;-.9924,1.3764,-4.109;2.1712,.3641,-2.8275;2.221,.831,-1.9731;-.6,-1.2306,.5587;1.3152,.6383,-3.2038;-2.0403,-1.5884,.0352; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF12 gas 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 1291.7281891429 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) -0.0446882516 0.000000 5.404094 0.000000 4.245642 5.615054 0.000000 2.745793 5.778387 3.179700 0.000000 3.122132 6.650221 3.170206 0.987971 0.000000 4.167874 7.458409 3.526699 4.919254 4.576480 0.000000 4.046121 6.867781 3.671868 5.152548 4.989314 0.979624 0.000000 1.775635 5.535282 3.474449 0.984643 1.562183 4.587345 4.717136 0.000000 3.567391 7.547887 3.833523 4.527083 4.147299 0.974216 1.557777 4.093434 0.000000 4.515790 0.961860 4.871631 4.827669 5.702836 6.738978 6.217479 4.574075 6.766198 0.000000 4.727287 1.577317 4.356326 4.468237 5.328071 6.708352 6.289912 4.418024 6.782986 0.997540 0.000000 3.852333 4.742958 0.978315 2.761013 3.053073 4.087530 4.080206 3.029669 4.273829 3.968802 3.422029 0.000000 3.320462 5.017582 1.550659 1.784683 2.132494 4.239537 4.348024 2.171665 4.207601 4.144705 3.632886 0.983440 0.000000 4.129369 5.806429 4.349514 5.721146 5.855631 2.761435 1.791577 5.147316 3.106599 5.320919 5.617474 4.426507 4.820557 0.000000 3.578473 4.860370 3.904756 5.098602 5.372732 3.154315 2.290770 4.527662 3.394535 4.345676 4.655800 3.788261 4.173257 0.980728 0.000000 5.020660 5.938713 4.869855 6.533204 6.697485 3.447655 2.480016 6.001930 3.936250 5.592271 5.910848 4.956861 5.480897 0.960663 1.560392 0.000000 2.774079 3.515747 3.270166 3.848881 4.383397 4.005000 3.441668 3.342631 4.047904 2.803804 3.037752 2.737553 2.978430 2.727726 1.775143 3.270728 0.000000 3.028996 3.776890 2.325081 3.352327 3.830222 3.794838 3.404151 3.076386 3.926693 3.015076 2.915984 1.764471 2.142829 3.114496 2.276195 3.652906 0.986113 0.000000 3.270885 2.553042 3.836945 4.190614 4.880278 4.977155 4.395351 3.733933 5.016938 1.868362 2.268735 3.126625 3.368696 3.498609 2.517892 3.889216 0.977196 1.556035 0.000000 3.968252 7.981961 3.451364 2.706199 1.759574 3.837119 4.544527 2.979848 3.402894 7.055939 6.707237 3.811291 3.177682 5.872472 5.667999 6.715079 5.194875 4.626016 5.912412 0.000000 4.274473 7.820064 2.790627 3.053529 2.233363 3.327038 4.063322 3.365063 3.131856 6.935470 6.539807 3.355555 2.944610 5.467757 5.311842 6.236723 4.969133 4.302706 5.727380 0.974120 0.000000 3.514550 8.027675 3.812495 3.007710 2.190526 3.358768 4.061550 2.958960 2.735351 7.101333 6.884604 4.145695 3.548399 5.407331 5.288247 6.295066 5.007487 4.597670 5.793316 0.972868 1.539447 0.000000 2.694014 7.739048 4.553645 3.821404 3.410817 2.834534 3.256982 3.241874 1.883872 6.861879 6.919771 4.743375 4.284688 4.344486 4.359671 5.285313 4.462434 4.436238 5.307157 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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:.1142,1.6345,-.9094;-3.4145,.2711,2.9498;1.2429,-2.0601,.8517;-.2546,-.9602,-1.7287;.6162,-1.1938,-2.1328;3.7249,.4448,.799;3.2708,.9269,1.5209;-.1942,.0052,-1.5444;3.494,.9177,-.0208;-2.8706,.1982,2.1599;-2.7688,-.7739,1.9604;.3027,-1.79,.8451;.1127,-1.5853,-.0979;2.1844,1.7817,2.6605;1.2663,1.4909,2.4755;2.2819,1.8123,3.6157;-.1618,.7653,1.7105;.051,-.1779,1.5168;-1.095,.7571,2.0004;2.3609,-1.3133,-2.327;2.6945,-1.7204,-1.5074;2.6472,-.3851,-2.272;2.701,1.4606,-1.6412;3.0568,2.2199,-2.1122;1.7613,1.6725,-1.4202;-3.6889,.8763,-.4861;-3.4908,.0099,-.8834;-3.524,.7592,.4669;3.0203,-2.0488,.3762;3.6971,-2.6687,.6636;3.3421,-1.1309,.6154;-2.1938,2.9105,-1.4024;-2.8259,2.2044,-1.1183;-2.5953,3.3759,-2.1401;-2.805,-1.6887,-1.4199;-1.8767,-1.5079,-1.706;-3.2246,-2.1936,-2.1228;-2.4095,-2.2816,1.3418;-1.4389,-2.3733,1.3362;.0103,1.4841,.0561;-2.657,-2.2689,.3994;-.6342,2.2178,-1.1779; 0.3939068 0.2415133 0.2380801 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= 9.15D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 864 858 864 864 864 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70618171623 -1070.73487953057 -0.028697814339 -1070.73503875034 -0.000159219779 -1070.73513409559 -0.000095345244 -1070.73515098504 -0.000016889450 -1070.73515154662 -0.000000561578 -1070.73515159523 -0.000000048613 -1070.73515160414 -0.000000008915 -1070.73515160423 -0.000000000085 -1070.73515160 9 1.067119462002e+03 -5.116342213491e+03 1.686804098994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.90771 1.92012 1.93908 1.95401 1.98436 2.00486 2.02371 2.03820 2.04427 2.05122 2.08352 2.09095 2.10180 2.12785 2.13672 2.14305 2.15238 2.16659 2.18414 2.18568 2.19678 2.21134 2.23171 2.24158 2.26035 2.26411 2.28461 2.28712 2.32022 2.34075 2.37083 2.40023 2.69231 2.69956 2.70663 2.71763 2.72225 2.73235 2.73964 2.75822 2.77308 2.77763 2.78903 2.80062 2.82732 2.83700 2.84496 2.86163 2.87984 2.90465 2.91027 2.92777 2.93290 2.97631 2.99293 3.02736 3.02955 3.05251 3.07236 3.10992 3.11449 3.14797 3.15181 3.15581 3.17732 3.18244 3.19185 3.19714 3.20642 3.20956 3.22478 3.23436 3.24275 3.25660 3.26490 3.27756 3.28084 3.29366 3.30229 3.30714 3.31764 3.33217 3.33675 3.35089 3.35785 3.36227 3.37367 3.38261 3.38632 3.39931 3.40071 3.40661 3.41146 3.41704 3.41912 3.42533 3.43470 3.43517 3.43599 3.44296 3.44658 3.45089 3.45739 3.45837 3.46627 3.47267 3.47436 3.48121 3.48395 3.49676 3.49798 3.50250 3.51277 3.51671 3.52330 3.52726 3.53829 3.54503 3.55421 3.55885 3.56905 3.57150 3.58887 3.59176 3.59317 3.60872 3.62303 3.64164 3.67112 3.69996 3.79937 3.80494 3.81284 3.81688 3.82352 3.83460 3.88757 3.92411 3.93571 3.95310 3.97085 3.98451 4.00075 4.00868 4.01128 4.02026 4.02641 4.04363 4.05294 4.06024 4.08611 4.10990 4.11834 4.13817 4.14084 4.14842 4.15485 4.15830 4.17930 4.18102 4.18456 4.20629 4.22523 4.23941 4.24595 4.26856 4.27696 4.28128 4.29840 4.30738 4.32065 4.32440 4.33194 4.34467 4.34696 4.34868 4.35653 4.36236 4.36640 4.38219 4.39026 4.39783 4.41454 4.42753 4.45430 4.46428 4.63720 4.64395 4.64671 4.64888 4.65494 4.66118 4.70094 4.70539 4.72280 4.74450 4.74940 4.75802 4.76366 4.77011 4.82361 4.82972 4.83671 4.84584 4.85668 4.86278 4.87064 4.87838 4.88094 4.89547 4.90924 4.91961 4.92731 4.94119 5.05794 5.08028 5.09180 5.10140 5.11907 5.11969 5.13299 5.13630 5.14032 5.15033 5.15460 5.16330 5.17316 5.18493 5.18854 5.19587 5.19733 5.21179 5.23160 5.23327 5.24384 5.24824 5.25350 5.25448 5.26689 5.26826 5.27168 5.27634 5.27826 5.28760 5.30337 5.30783 5.31197 5.32052 5.32342 5.33264 5.33484 5.34180 5.34589 5.35051 5.35965 5.36807 5.36915 5.38078 5.39103 5.39607 5.40141 5.40604 5.40982 5.41648 5.42318 5.42764 5.43152 5.43844 5.44704 5.45632 5.45992 5.46599 5.47386 5.48312 5.48729 5.49657 5.50631 5.50759 5.52204 5.52258 5.53418 5.53531 5.54360 5.55307 5.56125 5.56382 5.57443 5.57799 5.58864 5.59441 5.59543 5.59992 5.60687 5.60849 5.61429 5.61820 5.62621 5.63588 5.64064 5.64390 5.65153 5.67132 5.67319 5.70688 5.72925 5.73296 5.74130 5.74844 5.75913 5.76126 5.77088 5.78608 5.79043 5.80773 5.81198 5.82271 5.83529 5.84512 5.86410 5.86976 5.88284 5.90037 5.90728 5.90992 5.93422 5.96286 6.91535 6.92115 6.95235 6.96073 6.96463 6.97394 6.98444 6.99772 6.99949 7.00816 7.01063 7.01501 7.01729 7.02229 7.02980 7.03592 7.04809 7.05737 7.06857 7.07768 7.08197 7.09108 7.11062 7.12831 7.13279 7.14397 7.15969 7.21295 14.35146 14.35702 14.35768 14.35932 14.36070 14.36386 14.36922 14.37957 14.38647 14.38882 14.39894 14.40361 14.40845 14.41197 14.41258 14.41557 14.41838 14.42208 14.42493 14.42963 14.43098 14.43405 14.43751 14.44218 14.44588 14.44980 14.45286 14.45660 14.46046 14.46452 14.47059 14.47139 14.47720 14.49049 14.49756 14.50050 14.50290 14.51209 14.53209 14.53678 14.55466 14.58334 14.66535 14.66725 14.66899 14.67104 14.67310 14.67334 14.68150 14.69022 14.69270 14.69537 14.70105 14.70595 14.70832 14.71949 15.03275 15.03734 15.04016 15.04801 15.06202 15.06853 15.07527 15.07906 15.08449 15.08492 15.09045 15.09333 15.09512 15.09802 50.00917 50.01103 50.01487 50.02518 50.03653 50.04475 50.04882 50.05671 50.06723 50.08347 50.08741 50.10740 50.11741 50.14301 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 -0.791479 0.269429 0.390415 -0.796216 0.401105 -0.735963 0.408132 0.380616 0.348825 -0.744067 0.464769 -0.796591 0.410623 -0.677421 0.413801 0.232725 -0.798530 0.424481 0.395230 -0.627454 0.325674 0.308136 -0.700892 0.266445 0.436970 -0.686687 0.350339 0.342591 -0.757625 0.270039 0.490681 -0.709282 0.462441 0.225460 -0.697164 0.426375 0.269109 -0.647439 0.311105 0.378777 0.329091 0.433422 -0.00000 -0.5880 0.2499 0.3418 0.7246 -93.3399 -91.1217 -78.7301 -0.0809 4.3486 -3.9011 -5.6094 -3.3911 9.0005 -0.0809 4.3486 -3.9011 -4.3385 1.3314 52.8428 21.2789 -19.6353 -1.1042 -32.4835 42.7400 -37.5962 -39.8339 -3513.1502 -1531.5607 -1249.2618 -34.3469 -44.1582 -77.7428 -71.2792 95.7092 13.1446 -682.2330 -615.4320 -423.3869 -43.4701 106.5669 55.4861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7351516 RMSD=6.674e-09 Dipole=0.0741991,-0.2282706,-0.1538189 Quadrupole=7.2902403,-4.2136125,-3.0766278,-0.6060595,3.2777552,-1.3554448 PG=C01 [X(H28O14)] 0 -1.5318707827 -0.9189994845 0.5508301237 0 2.4806673291 -2.7884509814 -2.5489957424 0 1.6885767956 1.8474339205 0.5185754025 0 -1.1349192304 1.3955049189 -0.8721510501 0 -1.3823820711 2.1011340094 -0.2264448001 0 0.5793592938 0.8095931719 3.7013617439 0 1.0095113929 -0.0621888176 3.5804093483 0 -1.3920521098 0.5526695974 -0.432796068 0 -0.368214373 0.6629992876 3.5289942149 0 1.8110970821 -2.1886040995 -2.2068920755 0 2.0599557598 -1.2689836844 -2.5026162441 0 1.5499625484 1.2512622383 -0.2446186494 0 0.6100906909 1.3913025144 -0.4979646723 0 1.6419774665 -1.6636468779 3.0853664043 0 1.589612708 -1.7180239611 2.1075482469 0 2.4882245785 -2.0388402192 3.3422128817 0 1.1992392912 -1.3840349051 0.4083741183 0 1.4422444581 -0.4459426443 0.2257528733 0 1.4492550513 -1.8697824678 -0.4018436987 0 -1.4782558056 2.978313962 1.2958774581 0 -0.5581474439 3.1122101865 1.5863635401 0 -1.8318060434 2.3093045125 1.9073520017 0 -2.0741595201 0.5596779626 2.7364982329 0 -2.825169742 0.2713655226 3.2636020866 0 -1.9827896592 -0.0812485392 1.9897128323 0 -0.876079085 -1.9952421002 -3.1409248502 0 -0.8497925747 -1.0430551837 -3.3421694993 0 0.034017037 -2.2213101754 -2.8768194894 0 1.283169769 2.744900817 2.0726971006 0 1.8235215897 3.4079074431 2.5123735216 0 1.1000807261 2.0235105929 2.7431201032 0 -2.5694729574 -2.6908801183 -1.1759148918 0 -2.013871486 -2.4809197784 -1.9671639888 0 -3.4425388088 -2.9332297819 -1.4938164342 0 -0.5761140992 0.8441933841 -3.4245192779 0 -0.8985504446 1.1848605416 -2.5549321387 0 -0.9924253595 1.3764094901 -4.108993348 0 2.1712021762 0.3640997458 -2.8274827262 0 2.2209847394 0.8309816753 -1.9730895613 0 -0.5999923932 -1.2306137179 0.5586681788 0 1.3151666861 0.6383282287 -3.2037924351 0 -2.0403294548 -1.5883735792 0.0352379718