Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 91 92 441 (5D, 7F) def2SVP 132 132 C1[X(C14H23BO7P)] C1[X(C14H23BO7P)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 321.9303609999999 0 2 AuxInfo=1/0/N:7,11,15,43,39,41,37,38,36,1,5,4,6,3;27,31,19,21,22,23,24,26,25/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;3.3,4.3,5.3,6.1,7.1/rA:46nB4HP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;;s19;s19;s19;s21;s22;s22;s21;s26;s27;s27;s27;s25;s31;s31;s31;s1;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.4435,-1.6489,-.3538;-.0328,-1.7706,-1.4847;-1.8736,-.4406,-.2852;-1.4713,.9788,-.8837;-3.2189,-.7593,-1.1095;-2.5004,-.2073,1.1771;-3.9701,-1.9357,-.8498;-3.3433,-2.8364,-.9465;-4.4093,-1.9017,.1586;-4.7723,-1.9746,-1.5962;-2.1855,2.1758,-.5901;-1.717,2.6607,.2777;-2.1031,2.8257,-1.4701;-3.2471,1.9724,-.3901;-1.7286,-.2304,2.3788;-2.4356,-.0809,3.2034;-1.2311,-1.2049,2.4989;-.9789,.5736,2.3698;1.6281,-.2141,.9749;1.4158,-.4358,2.0231;1.3171,1.1847,.6346;2.8005,-.9795,.4886;.5001,1.8429,1.2519;3.4394,-1.7241,1.1931;3.0349,-.8293,-.8172;1.9641,1.6583,-.4273;1.626,2.9657,-.8464;2.317,3.2135,-1.6598;.5909,2.996,-1.2162;1.7305,3.6877,-.0238;4.1091,-1.5816,-1.3471;4.1615,-1.3318,-2.4129;5.0558,-1.3228,-.8504;3.9347,-2.6601,-1.2193;.5195,-.9076,.347;-.7876,-2.9937,.5381;-1.507,-4.0441,-.0331;-.3591,-3.0812,1.8626;-1.798,-5.181,.7206;-1.8445,-3.9753,-1.0775;-.6494,-4.2189,2.6161;.2079,-2.2535,2.3132;-1.3689,-5.2686,2.0452;-2.3645,-6.0091,.2705;-.3114,-4.2877,3.6602;-1.5981,-6.1652,2.6392; /usr/local/CompChem/Gaussian/g16/g16 Output=8fos_2COOMe_TS.log chk=8fos_2COOMe_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=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 coments 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 11 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 19 19 21 21 22 22 25 26 27 27 27 31 31 31 36 36 37 37 38 38 39 39 41 41 43 2 3 35 36 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 35 23 26 24 25 31 27 28 29 30 32 33 34 37 38 39 40 41 42 43 44 43 45 46 1.2093 1.8734 1.4029 1.65 1.5922 1.6097 1.608 1.4244 1.4197 1.4283 1.1016 1.1005 1.0964 1.099 1.0971 1.0992 1.0965 1.1008 1.0993 1.0922 1.4728 1.4822 1.4506 1.2173 1.3307 1.2078 1.3352 1.4144 1.4139 1.0957 1.0996 1.0994 1.0959 1.1 1.1 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 35 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 20 20 20 21 21 22 19 19 23 19 19 24 22 21 26 26 26 28 28 29 25 25 25 32 32 33 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 22 22 25 26 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 35 36 35 36 36 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 35 22 35 35 23 26 26 24 25 25 31 27 28 29 30 29 30 30 32 33 34 33 34 34 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 111.0019 106.6879 119.6247 99.4935 110.2864 107.6853 111.6136 119.4431 115.1154 101.2559 108.1189 99.7084 123.0211 120.8334 123.5093 111.1269 110.6847 106.9735 109.4396 109.1209 109.4425 108.6509 107.1422 111.4892 109.8791 110.4669 109.1493 106.3878 110.51 110.4786 109.2726 110.25 109.8815 111.9284 111.3373 99.7792 125.5664 101.1072 102.4523 122.5548 114.8221 122.5847 123.0454 113.6815 123.1614 116.096 116.7054 106.1619 110.4998 111.2674 109.7432 110.3 108.8459 106.2253 111.0612 110.9444 110.1481 110.123 108.3408 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0105 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 1 1 35 35 19 19 11 11 -1 -2 184.2153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.1083 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 2 2 2 35 35 35 36 36 36 2 2 2 3 3 3 36 36 36 2 2 3 3 35 35 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 20 20 22 22 35 35 20 20 21 21 35 35 19 23 19 24 22 22 22 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 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 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 21 21 22 22 25 25 25 26 26 26 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 36 36 36 36 36 36 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 26 26 25 25 31 31 31 27 27 27 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 5 6 4 5 6 4 5 6 20 21 22 20 21 22 20 21 22 37 38 37 38 37 38 11 11 11 7 7 7 15 15 15 12 13 14 8 9 10 16 17 18 23 26 23 26 23 26 24 25 24 25 24 25 27 27 31 31 32 33 34 28 29 30 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -56.4513 61.2416 179.8267 55.6386 173.3316 -68.0833 168.6049 -73.7021 44.8829 -160.1878 83.8921 -45.9263 84.2314 -31.6887 -161.5071 -32.1541 -148.0742 82.1073 -45.2028 134.7666 85.3202 -94.7103 -167.0762 12.8932 -159.789 72.044 -32.199 59.8284 -177.2419 -66.4028 33.9281 -91.6223 163.05 92.1632 -149.1726 -29.8084 -55.5166 66.3047 -174.5357 -177.8006 -59.289 62.5336 -25.0506 157.1504 -165.409 16.792 80.3537 -97.4453 -1.5323 174.7317 139.0196 -44.7163 -107.3754 68.8886 175.6831 -2.1151 -177.4576 -1.1985 -179.5141 -59.7467 60.8135 174.8077 -66.2561 54.7807 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.0311 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 464 A 441 A 748 464 2323.0955192779 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. saddle point Step number 60 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02119 0.00032 0.00081 0.00154 0.00211 0.00256 0.00302 0.00315 0.00419 0.00483 0.00662 0.00898 0.01259 0.01542 0.01716 0.01824 0.01854 0.01966 0.02226 0.02296 0.02388 0.02598 0.02643 0.02766 0.02798 0.02949 0.02992 0.03005 0.03085 0.03869 0.04002 0.04791 0.04888 0.05255 0.05746 0.06985 0.07261 0.08225 0.08246 0.08311 0.08383 0.08422 0.08452 0.08457 0.08569 0.08694 0.08734 0.09979 0.10953 0.11272 0.11395 0.11875 0.12068 0.12219 0.12227 0.12502 0.13085 0.13174 0.13222 0.13297 0.13407 0.14315 0.14686 0.14893 0.15606 0.15976 0.17665 0.18812 0.18979 0.19030 0.19069 0.19109 0.19127 0.19176 0.19208 0.19274 0.19620 0.19655 0.19827 0.20312 0.22631 0.23690 0.24659 0.25383 0.25589 0.26136 0.28498 0.28883 0.30191 0.31307 0.32941 0.33619 0.34133 0.34448 0.34470 0.34527 0.34587 0.34676 0.34711 0.34813 0.34829 0.34852 0.34955 0.35023 0.35133 0.35232 0.35253 0.35462 0.35539 0.35577 0.36340 0.36634 0.37378 0.38940 0.39029 0.40284 0.40615 0.41037 0.42839 0.43098 0.43308 0.44213 0.46679 0.49160 0.49286 0.50240 0.51874 0.52879 0.57909 0.82705 0.86628 0.91649 1.146365988e-11 0.00000000e+00 Linear search 1 2 0.00018048 0.00000004 0.00000004 0.00000000 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 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 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 2.29414 3.56684 2.65658 3.00717 3.00694 3.03629 3.04065 2.69107 2.69130 2.69662 2.07990 2.07800 2.07183 2.07629 2.07379 2.07709 2.07217 2.07759 2.07982 2.06331 2.78038 2.79559 2.74276 2.30143 2.51244 2.28480 2.52093 2.67451 2.67342 2.07052 2.07846 2.07758 2.07073 2.07833 2.07847 2.65896 2.65367 2.63407 2.06789 2.63599 2.06669 2.63680 2.06536 2.63353 2.06462 2.06445 1.83616 1.84579 2.07335 1.70535 2.03708 1.92257 1.88927 2.07788 2.06277 1.79173 1.88542 1.73106 2.16876 2.12110 2.16269 1.94097 1.92718 1.86297 1.91000 1.90898 1.91311 1.88134 1.88171 1.94695 1.92300 1.92226 1.90810 1.85845 1.92360 1.93812 1.90393 1.91833 1.92026 1.94886 1.93503 1.77993 2.22718 1.72104 1.76405 2.13325 2.00613 2.14177 2.13831 1.99143 2.15073 2.02482 2.03419 1.85254 1.92628 1.94173 1.91750 1.92472 1.90085 1.85323 1.93862 1.93306 1.92326 1.92286 1.89299 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-0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 2.29415 3.56685 2.65659 3.00717 3.00694 3.03629 3.04065 2.69107 2.69130 2.69662 2.07990 2.07800 2.07183 2.07629 2.07379 2.07709 2.07217 2.07759 2.07982 2.06331 2.78038 2.79559 2.74275 2.30143 2.51244 2.28480 2.52093 2.67451 2.67342 2.07052 2.07847 2.07758 2.07073 2.07833 2.07847 2.65896 2.65367 2.63407 2.06789 2.63599 2.06669 2.63680 2.06536 2.63353 2.06462 2.06445 1.83612 1.84581 2.07334 1.70533 2.03712 1.92257 1.88924 2.07789 2.06280 1.79174 1.88542 1.73106 2.16878 2.12109 2.16268 1.94097 1.92717 1.86297 1.91000 1.90898 1.91311 1.88131 1.88175 1.94695 1.92302 1.92223 1.90811 1.85845 1.92360 1.93812 1.90393 1.91833 1.92026 1.94886 1.93504 1.77994 2.22720 1.72104 1.76402 2.13324 2.00613 2.14177 2.13831 1.99143 2.15073 2.02481 2.03419 1.85254 1.92628 1.94173 1.91750 1.92472 1.90086 1.85323 1.93862 1.93306 1.92326 1.92286 1.89299 2.09845 2.14161 2.04309 2.12362 2.07873 2.08083 2.12362 2.08724 2.07168 2.09514 2.09329 2.09470 2.09628 2.09107 2.09578 2.08425 2.09930 2.09953 3.24321 3.28021 -0.80050 1.23383 -2.94933 1.09682 3.13115 -1.05201 -3.14050 -1.10617 0.99386 3.08658 1.06374 -1.20653 1.19096 -0.83188 -3.10215 -0.98091 -3.00376 1.00915 -0.61382 2.51844 1.61510 -1.53583 -2.74536 0.38690 -2.79855 1.27267 -0.54574 1.22578 -2.97238 -1.03589 0.77020 -1.38054 3.04173 1.85855 -2.34896 -0.25377 -0.94721 1.17667 -3.02821 2.95634 -1.26411 0.86839 -0.34193 2.86657 -2.82323 0.38527 1.51899 -1.55569 0.04085 3.10566 2.52631 -0.69206 -1.83570 1.22911 3.02641 -0.04791 -3.05689 0.00730 -3.13902 -1.04802 1.05674 3.07656 -1.12970 0.98250 -3.12186 0.02323 0.02855 -3.10955 3.12908 -0.05184 -0.02157 3.08070 -0.01393 3.13849 3.12417 -0.00660 -0.00003 3.13112 -3.10264 0.02850 -0.00874 -3.13486 3.12202 -0.00411 0.01558 -3.14148 -3.11554 0.01059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001098 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.925141e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 19 19 21 21 22 22 25 26 27 27 27 31 31 31 36 36 37 37 38 38 39 39 41 41 43 2 3 35 36 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 35 23 26 24 25 31 27 28 29 30 32 33 34 37 38 39 40 41 42 43 44 43 45 46 1.214 1.8875 1.4058 1.5913 1.5912 1.6067 1.609 1.4241 1.4242 1.427 1.1006 1.0996 1.0964 1.0987 1.0974 1.0991 1.0965 1.0994 1.1006 1.0919 1.4713 1.4794 1.4514 1.2179 1.3295 1.2091 1.334 1.4153 1.4147 1.0957 1.0999 1.0994 1.0958 1.0998 1.0999 1.4071 1.4043 1.3939 1.0943 1.3949 1.0936 1.3953 1.0929 1.3936 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 35 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 20 20 20 21 21 22 19 19 23 19 19 24 22 21 26 26 26 28 28 29 25 25 25 32 32 33 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 22 22 25 26 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 35 36 35 36 36 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 35 22 35 35 23 26 26 24 25 25 31 27 28 29 30 29 30 30 32 33 34 33 34 34 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 105.2044 105.7559 118.7943 97.7093 116.7158 110.155 108.2471 119.054 118.1882 102.6587 108.0269 99.1827 124.2609 121.5298 123.9128 111.2095 110.419 106.7404 109.435 109.3767 109.6134 107.7927 107.8143 111.5521 110.1799 110.1374 109.3263 106.4813 110.2144 111.046 109.0871 109.9121 110.023 111.6615 110.8692 101.9826 127.6081 98.6084 101.0725 122.2259 114.9429 122.7142 122.5161 114.1007 123.2278 116.0134 116.5503 106.1428 110.368 111.2528 109.8646 110.2781 108.911 106.1822 111.0749 110.7561 110.1949 110.1715 108.4604 120.2328 122.705 117.0601 121.6746 119.1024 119.2227 121.6744 119.5899 118.6984 120.0427 119.9367 120.0177 120.1081 119.8096 120.0796 119.4186 120.2812 120.2942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 1 35 19 11 -1 185.8223 -DE/DX|=|0.0 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 2 2 2 35 35 35 36 36 36 2 2 2 3 3 3 36 36 36 2 2 3 3 35 35 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 20 20 22 22 35 35 20 20 21 21 35 35 19 23 19 24 22 22 22 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 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 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 21 21 22 22 25 25 25 26 26 26 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 36 36 36 36 36 36 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 26 26 25 25 31 31 31 27 27 27 37 37 37 37 38 38 38 38 39 39 39 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178.8788 -0.2352 0.8926 -179.9935 -178.5075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0398999036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.9303609999999 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0.2574057 0.2220506 0.1442622 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= 462 462 462 462 462 MxSgAt= 46 MxSgA2= 46. 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 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= 463 463 463 463 463 MxSgAt= 46 MxSgA2= 46. 1 0.7577 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. 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. 13898 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 2.24D-01 1.25D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 5.78D-02 2.68D-02. 135 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.39D-03 5.93D-03. 135 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 2.08D-05 5.77D-04. 135 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 2.66D-07 5.17D-05. 135 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 2.58D-09 4.50D-06. 135 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 2.48D-11 3.31D-07. 77 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 2.16D-13 3.06D-08. 8 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 2.05D-15 2.42D-09. 4 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 1.59D-15 2.36D-09. 1 vectors produced by pass 10 Test12= 6.40D-14 1.00D-09 XBig12= 1.69D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1035 with 141 vectors. 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(Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7574 0.7573 0.7575 0.7575 0.7576 0.7578 0.7577 0.7577 0.7576 0.7579 0.7576 0.7576 0.7577 0.7578 0.7581 0.7579 0.7578 0.7578 0.7578 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7578 0.7578 0.7588 0.7587 0.7583 0.7583 0.7583 0.7580 0.7577 0.7580 0.7579 0.7577 0.7578 0.7579 0.7579 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7569 0.7573 0.7572 0.7575 0.7578 0.7577 0.7578 0.7578 0.7578 0.7578 0.7578 open 1 1 1 -1438.84306758777 -1438.84310458662 -0.000036998842 -1438.84310766594 -0.000003079322 -1438.84310777398 -0.000000108042 -1438.84310783585 -0.000000061877 -1438.84310783866 -0.000000002802 -1438.84310783964 -0.000000000984 -1438.84310783992 -0.000000000278 -1438.84310784007 -0.000000000147 -1438.84310784020 -0.000000000138 -1438.84310784027 -0.000000000063 -1438.84310784029 -0.000000000022 -1438.84310784 12 0.7578 1.427399145752e+03 -8.002548449839e+03 2.821516129061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145285756 LenY= 3145069996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7578 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H C C C C H C H C H H H 11 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.11590 -0.00472 -0.00021 -0.00257 0.02888 -0.00232 -0.00065 0.00012 0.00006 0.00008 -0.00051 0.00007 0.00002 0.00001 0.00130 0.00000 0.00001 -0.00001 0.20941 -0.00729 -0.02697 -0.02913 0.02267 0.02464 -0.00472 0.00140 -0.00118 0.00000 0.00063 0.00043 -0.00057 0.00002 0.00022 0.00036 -0.00336 -0.01581 0.02193 0.01052 0.00025 -0.00020 -0.00254 -0.00037 0.00300 0.00025 0.00015 -0.00024 166.23892 -21.10381 -0.38141 1.55772 -17.50678 1.40342 -0.72589 0.52800 0.26443 0.37347 -0.56959 0.31856 0.07042 0.02937 1.46129 0.01547 0.05875 -0.06526 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Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 132 C1[X(C14H23BO7P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.9303609999999 AuxInfo=1/0/N:7,11,15,43,39,41,37,38,36,1,5,4,6,3;27,31,19,21,22,23,24,26,25/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;3.3,4.3,5.3,6.1,7.1/rA:46nB4HP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;;s19;s19;s19;s21;s22;s22;s21;s26;s27;s27;s27;s25;s31;s31;s31;s1;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.5141,-1.4836,-.2805;-.1697,-1.3697,-1.4391;-2.0076,-.3447,-.0937;-1.6613,1.0479,-.7811;-3.3922,-.7514,-.8003;-2.5545,-.0456,1.3896;-4.1729,-1.8472,-.3333;-3.5752,-2.7702,-.2854;-4.5866,-1.6271,.6615;-4.9911,-1.9805,-1.0508;-2.345,2.2675,-.5105;-1.6804,2.8975,.0965;-2.5554,2.7547,-1.471;-3.29,2.0909,.0225;-1.7137,.2562,2.5024;-2.3747,.5953,3.3089;-1.1797,-.6469,2.8309;-.9933,1.049,2.2499;1.5133,-.0258,1.087;1.23,-.0406,2.1414;1.3067,1.302,.4878;2.6197,-.9722,.8252;.5687,2.1321,.9871;3.0859,-1.6814,1.6864;2.9889,-1.038,-.455;1.9216,1.4941,-.6752;1.6319,2.7023,-1.3518;2.2718,2.7144,-2.2411;.5741,2.7287,-1.652;1.8442,3.5749,-.7176;3.9708,-2.0077,-.7689;4.1524,-1.9209,-1.846;4.9007,-1.8238,-.2111;3.6124,-3.0185,-.5249;.4,-.7199,.4662;-.6451,-2.943,.3402;-1.097,-4.0128,-.4542;-.3147,-3.2327,1.6739;-1.2452,-5.2981,.0646;-1.3348,-3.8308,-1.5067;-.4518,-4.5173,2.2001;.0951,-2.4447,2.3122;-.927,-5.5538,1.3989;-1.6012,-6.1077,-.5775;-.1763,-4.7107,3.2395;-1.0357,-6.561,1.8078; coments 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 43 44 45 46 11 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_2COOMe_TS.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 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 19 19 21 21 22 22 25 26 27 27 27 31 31 31 36 36 37 37 38 38 39 39 41 41 43 2 3 35 36 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 35 23 26 24 25 31 27 28 29 30 32 33 34 37 38 39 40 41 42 43 44 43 45 46 1.214 1.8875 1.4058 1.5913 1.5912 1.6067 1.609 1.4241 1.4242 1.427 1.1006 1.0996 1.0964 1.0987 1.0974 1.0991 1.0965 1.0994 1.1006 1.0919 1.4713 1.4794 1.4514 1.2179 1.3295 1.2091 1.334 1.4153 1.4147 1.0957 1.0999 1.0994 1.0958 1.0998 1.0999 1.4071 1.4043 1.3939 1.0943 1.3949 1.0936 1.3953 1.0929 1.3936 1.0925 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 35 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 20 20 20 21 21 22 19 19 23 19 19 24 22 21 26 26 26 28 28 29 25 25 25 32 32 33 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 22 22 25 26 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 35 36 35 36 36 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 35 22 35 35 23 26 26 24 25 25 31 27 28 29 30 29 30 30 32 33 34 33 34 34 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 105.2044 105.7559 118.7943 97.7093 116.7158 110.155 108.2471 119.054 118.1882 102.6587 108.0269 99.1827 124.2609 121.5298 123.9128 111.2095 110.419 106.7404 109.435 109.3767 109.6134 107.7927 107.8143 111.5521 110.1799 110.1374 109.3263 106.4813 110.2144 111.046 109.0871 109.9121 110.023 111.6615 110.8692 101.9826 127.6081 98.6084 101.0725 122.2259 114.9429 122.7142 122.5161 114.1007 123.2278 116.0134 116.5503 106.1428 110.368 111.2528 109.8646 110.2781 108.911 106.1822 111.0749 110.7561 110.1949 110.1715 108.4604 120.2328 122.705 117.0601 121.6746 119.1024 119.2227 121.6744 119.5899 118.6984 120.0427 119.9367 120.0177 120.1081 119.8096 120.0796 119.4186 120.2812 120.2942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 1 1 35 35 19 19 11 11 -1 -2 185.8223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.9424 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 2 2 2 35 35 35 36 36 36 2 2 2 3 3 3 36 36 36 2 2 3 3 35 35 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 20 20 22 22 35 35 20 20 21 21 35 35 19 23 19 24 22 22 22 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 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 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 21 21 22 22 25 25 25 26 26 26 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 36 36 36 36 36 36 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 26 26 25 25 31 31 31 27 27 27 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 5 6 4 5 6 4 5 6 20 21 22 20 21 22 20 21 22 37 38 37 38 37 38 11 11 11 7 7 7 15 15 15 12 13 14 8 9 10 16 17 18 23 26 23 26 23 26 24 25 24 25 24 25 27 27 31 31 32 33 34 28 29 30 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -45.8643 70.6948 -168.9838 62.8438 179.4029 -60.2757 -179.9374 -63.3783 56.9432 176.8539 60.9534 -69.1232 68.2407 -47.6598 -177.7364 -56.1964 -172.0969 57.8265 -35.1739 144.2905 92.5355 -88.0002 -157.3008 22.1635 -160.3372 72.9262 -31.2613 70.2371 -170.2982 -59.3454 44.1239 -79.1059 174.2721 106.4495 -134.6251 -14.5813 -54.2741 67.4151 -173.5068 169.384 -72.4298 49.7538 -19.5932 164.2399 -161.7598 22.0733 87.0291 -89.1378 2.3355 177.9371 144.7406 -39.6579 -105.183 70.4186 173.4019 -2.7442 -175.1484 0.4176 -179.8515 -60.0464 60.5475 176.2757 -64.725 56.2951 -178.8706 1.33 1.6355 -178.1638 179.2842 -2.9676 -1.2355 176.5127 -0.7979 179.8224 179.0012 -0.3785 -0.002 179.3997 -177.7696 1.6321 -0.5004 -179.6144 178.8788 -0.2352 0.8926 -179.9935 -178.5075 0.6064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01997 0.00034 0.00079 0.00167 0.00211 0.00234 0.00294 0.00308 0.00378 0.00439 0.00660 0.00934 0.01160 0.01314 0.01421 0.01781 0.01842 0.01852 0.02111 0.02145 0.02252 0.02448 0.02548 0.02605 0.02683 0.02708 0.02898 0.02916 0.03049 0.03239 0.03642 0.04237 0.04838 0.05202 0.05469 0.06493 0.06776 0.08209 0.08243 0.08267 0.08433 0.08448 0.08461 0.08499 0.08532 0.08646 0.08751 0.09226 0.10309 0.10954 0.10989 0.11401 0.11569 0.12029 0.12239 0.12696 0.12938 0.13129 0.13195 0.13243 0.13383 0.13778 0.14350 0.14686 0.15078 0.15727 0.18240 0.18601 0.18923 0.18997 0.19061 0.19095 0.19146 0.19191 0.19312 0.19383 0.19503 0.19541 0.19902 0.19982 0.20102 0.20675 0.23099 0.25151 0.25416 0.25636 0.26093 0.26664 0.28498 0.28716 0.30165 0.33510 0.34090 0.34402 0.34503 0.34509 0.34553 0.34588 0.34645 0.34683 0.34921 0.35069 0.35211 0.35347 0.35535 0.35569 0.35824 0.36019 0.36214 0.36267 0.36293 0.36488 0.36714 0.36863 0.37159 0.39061 0.40321 0.40641 0.41134 0.42027 0.42472 0.42844 0.43475 0.44445 0.48528 0.48870 0.50467 0.52054 0.52384 0.64147 0.86342 0.90931 R23 R3 D52 D46 D43 1 -0.74317 0.53356 -0.13385 0.11501 -0.11335 D51 D49 D45 D44 D24 Angle between quadratic step and forces= 74.08 degrees. 1 2 0.00021120 0.00000002 0.00000001 0.00000000 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 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 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 2.29414 3.56684 2.65658 3.00717 3.00694 3.03629 3.04065 2.69107 2.69130 2.69662 2.07990 2.07800 2.07183 2.07629 2.07379 2.07709 2.07217 2.07759 2.07982 2.06331 2.78038 2.79559 2.74276 2.30143 2.51244 2.28480 2.52093 2.67451 2.67342 2.07052 2.07846 2.07758 2.07073 2.07833 2.07847 2.65896 2.65367 2.63407 2.06789 2.63599 2.06669 2.63680 2.06536 2.63353 2.06462 2.06445 1.83616 1.84579 2.07335 1.70535 2.03708 1.92257 1.88927 2.07788 2.06277 1.79173 1.88542 1.73106 2.16876 2.12110 2.16269 1.94097 1.92718 1.86297 1.91000 1.90898 1.91311 1.88134 1.88171 1.94695 1.92300 1.92226 1.90810 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0.00014 0.00012 0.00017 0.00016 0.00017 0.00015 -0.00005 -0.00004 0.00002 0.00001 -0.00022 -0.00023 -0.00023 -0.00004 -0.00004 -0.00005 0.00007 0.00003 0.00003 -0.00001 -0.00007 -0.00013 -0.00003 -0.00009 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00000 0.00007 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 2.29415 3.56687 2.65659 3.00717 3.00694 3.03629 3.04065 2.69107 2.69130 2.69662 2.07989 2.07801 2.07183 2.07629 2.07379 2.07709 2.07217 2.07758 2.07982 2.06331 2.78038 2.79559 2.74274 2.30143 2.51244 2.28480 2.52093 2.67451 2.67342 2.07052 2.07847 2.07758 2.07073 2.07834 2.07846 2.65896 2.65367 2.63407 2.06789 2.63599 2.06669 2.63680 2.06536 2.63353 2.06462 2.06445 1.83603 1.84585 2.07328 1.70538 2.03716 1.92262 1.88923 2.07785 2.06288 1.79172 1.88541 1.73105 2.16875 2.12111 2.16274 1.94097 1.92718 1.86297 1.91000 1.90899 1.91311 1.88134 1.88172 1.94695 1.92301 1.92225 1.90810 1.85844 1.92361 1.93811 1.90392 1.91836 1.92025 1.94886 1.93503 1.77993 2.22721 1.72106 1.76401 2.13324 2.00614 2.14176 2.13830 1.99144 2.15073 2.02481 2.03419 1.85254 1.92628 1.94173 1.91750 1.92472 1.90086 1.85323 1.93862 1.93306 1.92326 1.92286 1.89299 2.09844 2.14163 2.04308 2.12362 2.07873 2.08083 2.12362 2.08724 2.07168 2.09514 2.09329 2.09470 2.09628 2.09107 2.09578 2.08425 2.09930 2.09953 3.24315 3.28010 -0.80044 1.23383 -2.94931 1.09691 3.13119 -1.05196 -3.14030 -1.10603 0.99401 3.08656 1.06374 -1.20656 1.19102 -0.83181 -3.10210 -0.98092 -3.00375 1.00914 -0.61380 2.51849 1.61495 -1.53594 -2.74539 0.38690 -2.79847 1.27282 -0.54557 1.22587 -2.97234 -1.03587 0.76991 -1.38087 3.04143 1.85796 -2.34958 -0.25442 -0.94746 1.17642 -3.02846 2.95682 -1.26364 0.86885 -0.34205 2.86645 -2.82335 0.38514 1.51886 -1.55583 0.04090 3.10571 2.52637 -0.69201 -1.83562 1.22919 3.02639 -0.04794 -3.05689 0.00729 -3.13922 -1.04823 1.05653 3.07655 -1.12971 0.98249 -3.12181 0.02325 0.02857 -3.10956 3.12903 -0.05193 -0.02159 3.08064 -0.01393 3.13849 3.12419 -0.00657 -0.00003 3.13112 -3.10260 0.02855 -0.00875 -3.13487 3.12201 -0.00411 0.01559 -3.14148 -3.11552 0.01059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000865 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.250250e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 19 19 21 21 22 22 25 26 27 27 27 31 31 31 36 36 37 37 38 38 39 39 41 41 43 2 3 35 36 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 35 23 26 24 25 31 27 28 29 30 32 33 34 37 38 39 40 41 42 43 44 43 45 46 1.214 1.8875 1.4058 1.5913 1.5912 1.6067 1.609 1.4241 1.4242 1.427 1.1006 1.0996 1.0964 1.0987 1.0974 1.0991 1.0965 1.0994 1.1006 1.0919 1.4713 1.4794 1.4514 1.2179 1.3295 1.2091 1.334 1.4153 1.4147 1.0957 1.0999 1.0994 1.0958 1.0998 1.0999 1.4071 1.4043 1.3939 1.0943 1.3949 1.0936 1.3953 1.0929 1.3936 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 35 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 20 20 20 21 21 22 19 19 23 19 19 24 22 21 26 26 26 28 28 29 25 25 25 32 32 33 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 22 22 25 26 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 35 36 35 36 36 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 35 22 35 35 23 26 26 24 25 25 31 27 28 29 30 29 30 30 32 33 34 33 34 34 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 105.2044 105.7559 118.7943 97.7093 116.7158 110.155 108.2471 119.054 118.1882 102.6587 108.0269 99.1827 124.2609 121.5298 123.9128 111.2095 110.419 106.7404 109.435 109.3767 109.6134 107.7927 107.8143 111.5521 110.1799 110.1374 109.3263 106.4813 110.2144 111.046 109.0871 109.9121 110.023 111.6615 110.8692 101.9826 127.6081 98.6084 101.0725 122.2259 114.9429 122.7142 122.5161 114.1007 123.2278 116.0134 116.5503 106.1428 110.368 111.2528 109.8646 110.2781 108.911 106.1822 111.0749 110.7561 110.1949 110.1715 108.4604 120.2328 122.705 117.0601 121.6746 119.1024 119.2227 121.6744 119.5899 118.6984 120.0427 119.9367 120.0177 120.1081 119.8096 120.0796 119.4186 120.2812 120.2942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 1 35 19 11 -1 185.8223 -DE/DX|=|0.0 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 2 2 2 35 35 35 36 36 36 2 2 2 3 3 3 36 36 36 2 2 3 3 35 35 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 20 20 22 22 35 35 20 20 21 21 35 35 19 23 19 24 22 22 22 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 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 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 21 21 22 22 25 25 25 26 26 26 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 36 36 36 36 36 36 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 26 26 25 25 31 31 31 27 27 27 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 4 5 6 4 5 6 4 5 6 20 21 22 20 21 22 20 21 22 37 38 37 38 37 38 11 11 11 7 7 7 15 15 15 12 13 14 8 9 10 16 17 18 23 26 23 26 23 26 24 25 24 25 24 25 27 27 31 31 32 33 34 28 29 30 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -45.8643 70.6948 -168.9838 62.8438 179.4029 -60.2757 -179.9374 -63.3783 56.9432 176.8539 60.9534 -69.1232 68.2407 -47.6598 -177.7364 -56.1964 -172.0969 57.8265 -35.1739 144.2905 92.5355 -88.0002 -157.3008 22.1635 -160.3372 72.9262 -31.2613 70.2371 -170.2982 -59.3454 44.1239 -79.1059 174.2721 106.4495 -134.6251 -14.5813 -54.2741 67.4151 -173.5068 169.384 -72.4298 49.7538 -19.5932 164.2399 -161.7598 22.0733 87.0291 -89.1378 2.3355 177.9371 144.7406 -39.6579 -105.183 70.4186 173.4019 -2.7442 -175.1484 0.4176 -179.8515 -60.0464 60.5475 176.2757 -64.725 56.2951 -178.8706 1.33 1.6355 -178.1638 179.2842 -2.9676 -1.2355 176.5127 -0.7979 179.8224 179.0012 -0.3785 -0.002 179.3997 -177.7696 1.6321 -0.5004 -179.6144 178.8788 -0.2352 0.8926 -179.9935 -178.5075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 464 A 441 A 441 748 464 92 91 2314.8291765438 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0391093575 0.000000 1.214008 0.000000 1.887491 2.497671 0.000000 2.824070 2.915943 1.591206 0.000000 3.014925 3.342815 1.606734 2.496812 0.000000 3.003475 3.929665 1.609043 2.589518 2.448623 0.000000 3.677249 4.180447 2.646345 3.858810 1.424177 2.972124 0.000000 3.320555 3.858716 2.894267 4.299620 2.091376 3.357244 1.100634 0.000000 4.182492 4.897659 2.977535 4.218299 2.080919 2.675928 1.099632 1.796109 0.000000 4.569907 4.875371 3.534487 4.509044 2.032186 3.954301 1.096363 1.792796 1.794595 0.000000 4.180399 4.338562 2.666679 1.424055 3.208492 3.000754 4.505891 5.190561 4.643912 5.033757 0.000000 4.549291 4.780041 3.264245 2.047281 4.129089 3.331331 5.376760 5.988213 5.407145 6.005990 1.098726 0.000000 4.852562 4.764755 3.435625 2.046562 3.666505 4.003119 5.008829 5.741958 5.279572 5.341469 1.097400 1.800937 0.000000 4.535931 4.883437 2.755071 2.094288 2.960845 2.640953 4.051556 4.879200 3.989174 4.541175 1.099149 1.801904 1.791870 0.000000 3.494352 4.534594 2.680940 3.377989 3.839330 1.426992 4.302690 4.516196 3.897314 5.326286 3.677138 3.572900 4.768561 3.464239 0.000000 4.546167 5.591642 3.549134 4.176341 4.442340 2.031395 4.739692 5.068177 4.103636 5.699729 4.169525 4.012677 5.248203 3.724954 1.096544 0.000000 3.290037 4.446989 3.054611 4.018872 4.253468 2.080672 4.518009 4.467484 4.156185 5.601172 4.584429 4.504490 5.654265 4.453838 1.099413 1.788732 0.000000 3.612022 4.487423 2.909310 3.103714 4.277853 2.091801 5.017060 5.261213 4.753547 6.004574 3.306288 2.919885 4.381184 3.364770 1.100595 1.798825 1.802394 0.000000 2.846985 3.319614 3.727284 3.836759 5.305836 4.079073 6.137362 5.942034 6.320830 7.120226 4.764198 4.441366 5.552364 5.355820 3.534946 4.520925 3.267876 2.964829 0.000000 3.315078 4.067655 3.945997 4.252744 5.524831 3.858506 6.211246 6.035756 6.208031 7.256419 5.014073 4.613477 5.932363 5.428053 2.980572 3.842082 2.578728 2.478346 1.091854 0.000000 3.415416 3.609830 3.746336 3.237903 5.287317 4.187908 6.373234 6.404215 6.583368 7.266680 3.906939 3.409006 4.567650 4.687073 3.778243 4.691600 3.933308 2.908432 1.471313 2.131400 0.000000 3.362232 3.614704 4.759259 4.998850 6.231680 5.286777 6.946023 6.545471 7.237801 7.903176 6.076877 5.830617 6.778228 6.704599 4.806262 5.793966 4.308624 4.378226 1.479364 2.128729 2.647613 0.000000 3.981536 4.323714 3.733699 3.045451 5.215189 3.828678 6.329381 6.543989 6.388607 7.209549 3.278822 2.537093 4.023633 3.977583 3.320301 4.051699 3.765607 2.281987 2.357755 2.547698 1.217865 3.724273 0.000000 4.107017 4.523836 5.558734 6.006131 7.000990 5.880325 7.536365 7.031644 7.740778 8.533429 7.065022 6.797823 7.840411 7.592787 5.239822 6.134632 4.535990 4.940861 2.360781 2.518582 3.674561 1.209066 4.622586 0.000000 3.535458 3.324939 5.057284 5.107012 6.396800 5.925947 7.208368 6.790914 7.679885 8.057476 6.275307 6.131354 6.793771 7.031486 5.703948 6.752970 5.322349 5.246862 2.362169 3.290847 3.032152 1.334018 4.241081 2.238103 0.000000 3.867120 3.627437 4.377030 3.612164 5.770137 5.164304 6.958747 6.967849 7.340637 7.745907 4.339318 3.942010 4.718702 5.291858 4.984473 5.927872 5.147352 4.153435 2.362685 3.281302 1.329526 2.970051 2.236293 4.125051 2.756560 0.000000 4.824298 4.453561 4.910497 3.729300 6.121563 5.708933 7.445164 7.628803 7.840016 8.116804 4.088115 3.620308 4.189299 5.146547 5.659557 6.497242 6.051210 4.753590 3.661163 4.459497 2.334633 4.383709 2.631684 5.528171 4.078581 1.414712 0.000000 5.406288 4.825371 5.681816 4.514210 6.794756 6.640255 8.122937 8.251849 8.620378 8.729736 4.950725 4.595360 4.888364 6.037012 6.665386 7.542093 6.995493 5.796813 4.377281 5.280319 3.220741 4.807777 3.696056 5.950706 4.217194 2.015897 1.095672 0.000000 4.561630 4.170783 4.305790 2.929289 5.344953 5.170766 6.724005 7.022990 7.138511 7.315021 3.168176 2.858091 3.134846 4.259340 5.348517 6.152899 5.879450 4.528036 3.996468 4.742317 2.674168 4.900825 2.705724 6.074765 4.631587 2.072262 1.099876 1.797000 0.000000 5.598255 5.387509 5.530759 4.321815 6.792912 6.074286 8.108771 8.355636 8.385545 8.814432 4.393382 3.680233 4.538343 5.395314 5.834438 6.549064 6.289671 4.820515 4.041197 4.650068 2.628303 4.863960 2.571875 5.911792 4.760012 2.082709 1.099407 1.801155 1.789478 0.000000 4.541729 4.242697 6.242044 6.407644 7.469465 7.147674 8.156946 7.599868 8.684437 8.966386 7.631090 7.532930 8.109530 8.375192 6.938282 7.979311 6.429478 6.564952 3.662213 4.455444 4.430628 2.332113 5.638811 2.630217 1.415290 4.058320 5.290904 5.229937 5.894964 5.974114 0.000000 4.941427 4.376091 6.595498 6.614168 7.705946 7.679131 8.461926 7.929233 9.096319 9.178181 7.844897 7.810950 8.185101 8.658790 7.619649 8.689497 7.206118 7.216283 4.377120 5.289160 4.891984 3.222509 6.107108 3.697691 2.016980 4.243684 5.288726 5.017856 5.870280 6.066679 1.095784 0.000000 5.425862 5.236736 7.065850 7.185512 8.382641 7.829725 9.074440 8.528902 9.529307 9.928586 8.326366 8.105236 8.839845 9.081097 7.445738 8.436446 6.900000 7.003445 4.048768 4.710376 4.814083 2.646114 5.987609 2.629504 2.081358 4.483101 5.698344 5.623816 6.443637 6.224494 1.099807 1.800664 0.000000 4.409473 4.225997 6.238575 6.664364 7.367478 7.108790 7.875271 7.195919 8.400389 8.681844 7.964465 7.962289 8.500976 8.605155 6.946592 7.975142 6.312705 6.742136 3.995105 4.653231 5.000821 2.644871 6.170859 2.637227 2.077521 4.821231 6.110072 6.132603 6.597855 6.829071 1.099877 1.800464 1.784762 0.000000 1.405804 2.092117 2.500162 2.988266 3.998173 3.168044 4.777156 4.535505 5.072142 5.740551 4.172902 4.189212 4.955760 4.659733 3.092943 4.184432 2.844777 2.872574 1.451405 1.989157 2.215990 2.262703 2.904097 3.102836 2.766261 2.918849 4.066139 4.756823 4.050900 4.683169 3.991843 4.568305 4.683351 4.072554 0.000000 1.591323 2.422225 2.965733 4.268178 3.694580 3.625200 3.754951 3.001139 4.167685 4.663567 5.546359 5.936482 6.276402 5.695297 4.006415 4.931899 3.429471 4.438914 3.704872 3.896667 4.674522 3.844215 5.258178 4.162239 4.179374 5.225548 6.317915 6.868587 6.133791 7.056772 4.838568 5.370314 5.684395 4.345192 2.459720 0.000000 2.601339 2.969171 3.796569 5.102604 4.003024 4.611194 3.763744 2.777463 4.371878 4.432875 6.403340 6.956698 6.997157 6.503241 5.229330 6.085035 4.704043 5.739756 5.008480 5.284915 5.908669 4.969475 6.527797 5.245398 5.054087 6.283819 7.303734 7.732877 7.048080 8.142055 5.459151 5.819730 6.389283 4.813751 3.732481 1.407063 0.000000 2.630411 3.630817 3.785623 5.115098 4.663614 3.905806 4.564467 3.831978 4.674562 5.555264 6.256646 6.475483 7.124624 6.318259 3.849097 4.644328 2.961908 4.373215 3.737625 3.576848 4.959750 3.800079 5.480266 3.737738 4.501414 5.732506 6.940279 7.575311 6.884048 7.531481 5.082691 5.836594 5.721760 4.505889 2.878128 1.404260 2.397817 0.000000 3.899211 4.341626 5.014159 6.415612 5.101901 5.573049 4.542957 3.455709 4.999697 5.126640 7.666662 8.207140 8.301917 7.666831 6.083746 6.821483 5.412022 6.717462 6.037452 6.170925 7.088860 5.850502 7.703821 5.871007 6.028698 7.530507 8.619074 9.049028 8.407461 9.427886 6.223165 6.647492 7.065260 5.398149 4.881346 2.445912 1.393891 2.778781 0.000000 2.772480 2.723807 3.821255 4.943238 3.770214 4.919833 3.656040 2.763355 4.486811 4.123137 6.261180 6.925310 6.697797 6.420945 5.737594 6.622815 5.382971 6.167772 5.414508 5.852566 6.107500 5.408071 6.737890 5.861603 5.253561 6.296813 7.176794 7.509133 6.833192 8.097725 5.658417 5.819961 6.677406 5.108679 4.071816 2.162180 1.094278 3.393353 2.151673 0.000000 3.919244 4.819790 5.009203 6.428193 5.641751 5.007422 5.233905 4.357257 5.274099 6.132582 7.547451 7.804638 8.413293 7.514340 4.946659 5.573589 3.988386 5.592769 5.027270 4.782494 6.315691 4.887900 6.835730 4.563052 5.567150 7.073635 8.311359 8.912860 8.270137 8.903219 5.888328 6.656625 6.458922 5.117589 4.260524 2.444345 2.777728 1.394908 2.408184 3.871810 0.000000 2.831426 3.911257 3.823589 4.985177 4.971483 3.691545 5.056795 4.508259 5.030976 6.115079 6.010533 6.049827 6.954985 6.105208 3.256188 4.041651 2.264129 3.659885 3.059979 2.664036 4.339867 3.279192 4.788322 3.149497 4.243868 5.270193 6.502141 7.217150 6.535209 6.962399 4.970452 5.833254 5.463185 4.555200 2.544766 2.164413 3.395954 1.093644 3.871590 4.306901 2.146379 0.000000 4.422395 5.112176 5.525394 6.991024 5.828900 5.743654 5.222572 4.195061 5.418009 5.940240 8.174887 8.584147 8.939757 8.119119 5.965941 6.599618 5.117809 6.657756 6.050676 5.966500 7.267832 5.822265 7.840931 5.584049 6.258073 7.879633 9.070626 9.583579 8.953275 9.771991 6.423612 7.037575 7.103996 5.543913 5.098784 2.831369 2.416060 2.416235 1.395335 3.402531 1.393602 3.397778 0.000000 4.759463 5.023963 5.797487 7.158789 5.652142 6.444207 4.982490 3.888598 5.524763 5.361846 8.408405 9.030708 8.958300 8.392233 7.070867 7.786645 6.450963 7.718940 7.032759 7.226165 8.030838 6.793846 8.663205 6.832736 6.840002 8.378920 9.416347 9.777393 9.163437 10.278263 6.920563 7.227874 7.794898 6.060342 5.841451 3.431001 2.158233 3.871659 1.092940 2.473566 3.400785 4.964326 2.160396 0.000000 4.787374 5.749057 5.790155 7.178605 6.506718 5.553513 6.077594 5.267170 5.966955 7.003051 8.213453 8.368084 9.142292 8.142880 5.251379 5.743804 4.205722 5.900964 5.425509 4.999345 6.776716 5.255731 7.242452 4.714986 6.095639 7.630563 8.905132 9.547912 8.935048 9.401725 6.369635 7.237624 6.783571 5.602561 4.893894 3.427886 3.870106 2.157464 3.401060 4.964096 1.092548 2.463376 2.159172 4.307061 0.000000 5.514824 6.184002 6.572847 8.061611 6.790147 6.703168 6.053626 5.020079 6.185928 6.693138 9.221204 9.633610 9.992119 9.117293 6.885917 7.433577 6.003624 7.622944 7.051597 6.910840 8.309970 6.749909 8.877944 6.388478 7.198673 8.932782 10.144277 10.647349 10.042917 10.835461 7.241341 7.861102 7.858581 6.292502 6.162763 3.923828 3.407867 3.408134 2.162802 4.304549 2.161381 4.298410 1.092459 2.492968 2.492291 0.000000 C14H23BO7P(2) 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 0 0 0 0 321.9303609999999 AuxInfo=1/0/N:7,11,15,43,39,41,37,38,36,1,5,4,6,3;27,31,19,21,22,23,24,26,25/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;3.3,4.3,5.3,6.1,7.1/rA:46nB4HP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;;s19;s19;s19;s21;s22;s22;s21;s26;s27;s27;s27;s25;s31;s31;s31;s1;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:.5265,-.0251,-.6768;.0939,.1235,-1.8014;.2517,-1.8493,-.2777;-1.2281,-2.2376,-.715;1.1426,-2.9553,-1.0293;.466,-2.3358,1.241;2.5313,-3.1069,-.7524;3.0678,-2.1534,-.873;2.6798,-3.4835,.27;2.9193,-3.8362,-1.4732;-1.936,-3.3733,-.2281;-2.7033,-3.0157,.4724;-2.4081,-3.868,-1.0864;-1.2642,-4.0822,.2761;-.0204,-1.6272,2.3801;.1105,-2.2941,3.2406;.5703,-.7138,2.54;-1.0844,-1.372,2.2621;-1.4811,1.2325,.9022;-1.179,1.0836,1.9408;-2.635,.3918,.5464;-1.2063,2.6195,.467;-2.9433,-.5944,1.191;-.6738,3.4327,1.186;-1.5117,2.8607,-.809;-3.2618,.7442,-.5719;-4.2843,-.1228,-1.0238;-4.7246,.3582,-1.9042;-3.8623,-1.0993,-1.3033;-5.0498,-.274,-.2493;-1.1667,4.1432,-1.2981;-1.4879,4.1672,-2.3454;-1.6745,4.934,-.7269;-.0812,4.3071,-1.2305;-.4521,.5053,.1818;1.9549,.5782,-.3191;2.9797,.5922,-1.2832;2.2547,1.1233,.9398;4.2487,1.0919,-.9953;2.7733,.2035,-2.2851;3.5191,1.6332,1.235;1.4723,1.186,1.7014;4.5246,1.6108,.2703;5.0246,1.0863,-1.765;3.7162,2.0593,2.2215;5.5159,2.0092,.4982; 0.2574057 0.2220506 0.1442622 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 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= 463 463 463 463 463 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1438.84310784026 -1438.84310784 1 0.7578 1.427399145056e+03 -8.002548447799e+03 2.821516127716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145285756 LenY= 3145069996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7578 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 13891 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 2.07D+02 3.71D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 2.34D+01 6.11D-01. 138 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 5.64D-01 1.33D-01. 138 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 1.01D-02 1.60D-02. 138 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 1.39D-04 1.29D-03. 138 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 1.56D-06 1.11D-04. 138 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 1.38D-08 8.84D-06. 77 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 1.13D-10 8.86D-07. 9 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 9.07D-13 6.57D-08. 3 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 8.87D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1055 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.414 13.074 203.209 -4.434 10.156 183.797 239.789 15.673 207.273 -4.561 16.070 230.296 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 B H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H C C C C H C H C H H H 11 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.11590 -0.00472 -0.00021 -0.00257 0.02888 -0.00232 -0.00065 0.00012 0.00006 0.00008 -0.00051 0.00007 0.00002 0.00001 0.00130 0.00000 0.00001 -0.00001 0.20941 -0.00729 -0.02697 -0.02913 0.02267 0.02464 -0.00472 0.00140 -0.00118 0.00000 0.00063 0.00043 -0.00057 0.00002 0.00022 0.00036 -0.00336 -0.01581 0.02193 0.01052 0.00025 -0.00020 -0.00254 -0.00037 0.00300 0.00025 0.00015 -0.00024 166.23899 -21.10388 -0.38149 1.55771 -17.50678 1.40342 -0.72589 0.52800 0.26443 0.37347 -0.56959 0.31856 0.07042 0.02937 1.46129 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0.601 1.959 3.748 10 0.603 1.953 3.564 11 0.603 1.951 3.496 12 0.605 1.944 3.330 13 0.607 1.939 3.218 14 0.609 1.932 3.082 15 0.610 1.928 3.016 16 0.612 1.924 2.951 17 0.616 1.908 2.738 18 0.619 1.900 2.640 19 0.620 1.897 2.606 20 0.626 1.876 2.408 21 0.628 1.870 2.355 22 0.631 1.861 2.284 23 0.639 1.835 2.104 24 0.641 1.829 2.067 25 0.653 1.792 1.864 26 0.661 1.769 1.758 27 0.666 1.754 1.693 28 0.677 1.719 1.561 29 0.697 1.661 1.379 30 0.715 1.610 1.245 31 0.749 1.516 1.046 32 0.757 1.492 1.002 33 0.780 1.433 0.902 34 0.785 1.421 0.883 35 0.801 1.380 0.822 36 0.819 1.336 0.762 37 0.868 1.221 0.626 38 0.875 1.205 0.610 39 0.934 1.079 0.489 0.299480e+29 28.476368 65.569261 0.621668e+13 12.793559 29.458257 0.200000e+01 0.301030 0.693147 0.252013e+09 8.401423 19.344992 0.955777e+07 6.980357 16.072865 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1689 -4.4354 -0.8989 4.5287 -130.2731 -136.4939 -139.7196 -0.7018 4.8070 -6.6942 5.2225 -0.9984 -4.2240 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1438.8431078 0.757798 0. 0.750046 1.684E-9 1.222E-6 0.366199 0.3936225 -1438.4494854 -1438.4485412 -1438.5388183 0.8107549,1.9985533,-2.8093082,1.1199665,-6.3160342,-1.7723682 C01 [X(C14H23B1O7P1)] -1.5732785 0.6732934 -0.4960513 0.0460374 -0.012524 0.0065326 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0.0885699 -0.0617279 -0.0399464 -0.0544021 -0.0491485 -0.0674267 -0.0442243 -0.0763381 0.0129656 0.0933394 -0.0012237 -0.051513 -0.006104 0.0526771 0.0238157 -0.0423837 0.0518256 -0.0735186 0.1077222 -0.0270769 -0.0053889 -0.0268507 -0.0850324 0.0634114 -0.0043848 0.0659643 0.051281 202.1479196|13.3066959|247.9875299|9.0694732|-11.9949688|186.283626 0.000000771 0.000001150 0.000001628 -0.000002820 -0.000002527 -0.000001040 0.000001890 0.000000681 0.000000527 -0.000000819 -0.000000346 -0.000000522 -0.000000859 -0.000000892 0.000001951 0.000000101 0.000003387 -0.000001070 0.000000343 -0.000001263 -0.000001246 -0.000000264 0.000000470 -0.000000236 0.000000097 -0.000000328 -0.000000178 0.000000171 -0.000000110 -0.000000331 0.000001266 0.000000192 0.000000437 -0.000001467 -0.000000299 -0.000001601 -0.000000374 -0.000000438 -0.000000571 -0.000000264 -0.000000452 -0.000000571 -0.000001816 -0.000000770 0.000001500 -0.000000552 -0.000000907 0.000000071 -0.000002645 0.000004295 -0.000001559 -0.000001388 0.000001263 0.000000175 -0.000002330 -0.000000625 -0.000001085 0.000001082 0.000000979 0.000000556 0.000000305 0.000000747 0.000000589 -0.000000774 -0.000000863 -0.000000020 -0.000000692 -0.000000504 -0.000000543 -0.000000868 -0.000000168 0.000000189 0.000000847 0.000001300 0.000000435 0.000000894 0.000000537 0.000000477 -0.000000450 -0.000000118 -0.000000397 0.000000055 0.000000046 -0.000000023 -0.000000430 -0.000000256 -0.000000309 -0.000000435 0.000000089 -0.000000200 -0.000000045 0.000000129 0.000000472 0.000000065 -0.000000029 0.000000444 0.000000231 0.000000537 0.000000316 0.000000437 0.000000248 0.000000869 0.000002971 0.000001151 0.000000138 0.000004478 -0.000003174 -0.000001611 0.000003366 -0.000000847 -0.000000378 -0.000003534 -0.000000619 0.000001239 -0.000000168 -0.000000004 0.000000422 -0.000000493 -0.000000074 0.000000330 -0.000000487 0.000000121 0.000000542 0.000003604 -0.000002140 -0.000001441 0.000000003 0.000000280 0.000000478 0.000000743 -0.000000247 0.000000300 -0.000000090 0.000000298 0.000000386 0.000000345 0.000000098 0.000000460 321.9303609999999 AuxInfo=1/0/N:7,11,15,43,39,41,37,38,36,1,5,4,6,3;27,31,19,21,22,23,24,26,25/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;3.3,4.3,5.3,6.1,7.1/rA:46nB4HP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;;s19;s19;s19;s21;s22;s22;s21;s26;s27;s27;s27;s25;s31;s31;s31;s1;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.5141,-1.4836,-.2805;-.1697,-1.3697,-1.4391;-2.0076,-.3447,-.0937;-1.6613,1.0479,-.7811;-3.3922,-.7514,-.8003;-2.5545,-.0456,1.3896;-4.1729,-1.8472,-.3333;-3.5752,-2.7702,-.2854;-4.5866,-1.6271,.6615;-4.9911,-1.9805,-1.0508;-2.345,2.2675,-.5105;-1.6804,2.8975,.0965;-2.5554,2.7547,-1.471;-3.29,2.0909,.0225;-1.7137,.2562,2.5024;-2.3747,.5953,3.3089;-1.1797,-.6469,2.8309;-.9933,1.049,2.2499;1.5133,-.0258,1.087;1.23,-.0406,2.1414;1.3067,1.302,.4878;2.6197,-.9722,.8252;.5687,2.1321,.9871;3.0859,-1.6814,1.6864;2.9889,-1.038,-.455;1.9216,1.4941,-.6752;1.6319,2.7023,-1.3518;2.2718,2.7144,-2.2411;.5741,2.7287,-1.652;1.8442,3.5749,-.7176;3.9708,-2.0077,-.7689;4.1524,-1.9209,-1.846;4.9007,-1.8238,-.2111;3.6124,-3.0185,-.5249;.4,-.7199,.4662;-.6451,-2.943,.3402;-1.097,-4.0128,-.4542;-.3147,-3.2327,1.6739;-1.2452,-5.2981,.0646;-1.3348,-3.8308,-1.5067;-.4518,-4.5173,2.2001;.0951,-2.4447,2.3122;-.927,-5.5538,1.3989;-1.6012,-6.1077,-.5775;-.1763,-4.7107,3.2395;-1.0357,-6.561,1.8078; Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C14H23BO7P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.9303609999999 AuxInfo=1/0/N:7,11,15,43,39,41,37,38,36,1,5,4,6,3;27,31,19,21,22,23,24,26,25/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;3.3,4.3,5.3,6.1,7.1/rA:46nB4HP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;;s19;s19;s19;s21;s22;s22;s21;s26;s27;s27;s27;s25;s31;s31;s31;s1;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.5141,-1.4836,-.2805;-.1697,-1.3697,-1.4391;-2.0076,-.3447,-.0937;-1.6613,1.0479,-.7811;-3.3922,-.7514,-.8003;-2.5545,-.0456,1.3896;-4.1729,-1.8472,-.3333;-3.5752,-2.7702,-.2854;-4.5866,-1.6271,.6615;-4.9911,-1.9805,-1.0508;-2.345,2.2675,-.5105;-1.6804,2.8975,.0965;-2.5554,2.7547,-1.471;-3.29,2.0909,.0225;-1.7137,.2562,2.5024;-2.3747,.5953,3.3089;-1.1797,-.6469,2.8309;-.9933,1.049,2.2499;1.5133,-.0258,1.087;1.23,-.0406,2.1414;1.3067,1.302,.4878;2.6197,-.9722,.8252;.5687,2.1321,.9871;3.0859,-1.6814,1.6864;2.9889,-1.038,-.455;1.9216,1.4941,-.6752;1.6319,2.7023,-1.3518;2.2718,2.7144,-2.2411;.5741,2.7287,-1.652;1.8442,3.5749,-.7176;3.9708,-2.0077,-.7689;4.1524,-1.9209,-1.846;4.9007,-1.8238,-.2111;3.6124,-3.0185,-.5249;.4,-.7199,.4662;-.6451,-2.943,.3402;-1.097,-4.0128,-.4542;-.3147,-3.2327,1.6739;-1.2452,-5.2981,.0646;-1.3348,-3.8308,-1.5067;-.4518,-4.5173,2.2001;.0951,-2.4447,2.3122;-.927,-5.5538,1.3989;-1.6012,-6.1077,-.5775;-.1763,-4.7107,3.2395;-1.0357,-6.561,1.8078; chk=8fos_2COOMe_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 43 44 45 46 11 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1185 A 1046 A 1046 1582 1185 92 91 2314.8291765438 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0391093575 0.000000 1.214008 0.000000 1.887491 2.497671 0.000000 2.824070 2.915943 1.591206 0.000000 3.014925 3.342815 1.606734 2.496812 0.000000 3.003475 3.929665 1.609043 2.589518 2.448623 0.000000 3.677249 4.180447 2.646345 3.858810 1.424177 2.972124 0.000000 3.320555 3.858716 2.894267 4.299620 2.091376 3.357244 1.100634 0.000000 4.182492 4.897659 2.977535 4.218299 2.080919 2.675928 1.099632 1.796109 0.000000 4.569907 4.875371 3.534487 4.509044 2.032186 3.954301 1.096363 1.792796 1.794595 0.000000 4.180399 4.338562 2.666679 1.424055 3.208492 3.000754 4.505891 5.190561 4.643912 5.033757 0.000000 4.549291 4.780041 3.264245 2.047281 4.129089 3.331331 5.376760 5.988213 5.407145 6.005990 1.098726 0.000000 4.852562 4.764755 3.435625 2.046562 3.666505 4.003119 5.008829 5.741958 5.279572 5.341469 1.097400 1.800937 0.000000 4.535931 4.883437 2.755071 2.094288 2.960845 2.640953 4.051556 4.879200 3.989174 4.541175 1.099149 1.801904 1.791870 0.000000 3.494352 4.534594 2.680940 3.377989 3.839330 1.426992 4.302690 4.516196 3.897314 5.326286 3.677138 3.572900 4.768561 3.464239 0.000000 4.546167 5.591642 3.549134 4.176341 4.442340 2.031395 4.739692 5.068177 4.103636 5.699729 4.169525 4.012677 5.248203 3.724954 1.096544 0.000000 3.290037 4.446989 3.054611 4.018872 4.253468 2.080672 4.518009 4.467484 4.156185 5.601172 4.584429 4.504490 5.654265 4.453838 1.099413 1.788732 0.000000 3.612022 4.487423 2.909310 3.103714 4.277853 2.091801 5.017060 5.261213 4.753547 6.004574 3.306288 2.919885 4.381184 3.364770 1.100595 1.798825 1.802394 0.000000 2.846985 3.319614 3.727284 3.836759 5.305836 4.079073 6.137362 5.942034 6.320830 7.120226 4.764198 4.441366 5.552364 5.355820 3.534946 4.520925 3.267876 2.964829 0.000000 3.315078 4.067655 3.945997 4.252744 5.524831 3.858506 6.211246 6.035756 6.208031 7.256419 5.014073 4.613477 5.932363 5.428053 2.980572 3.842082 2.578728 2.478346 1.091854 0.000000 3.415416 3.609830 3.746336 3.237903 5.287317 4.187908 6.373234 6.404215 6.583368 7.266680 3.906939 3.409006 4.567650 4.687073 3.778243 4.691600 3.933308 2.908432 1.471313 2.131400 0.000000 3.362232 3.614704 4.759259 4.998850 6.231680 5.286777 6.946023 6.545471 7.237801 7.903176 6.076877 5.830617 6.778228 6.704599 4.806262 5.793966 4.308624 4.378226 1.479364 2.128729 2.647613 0.000000 3.981536 4.323714 3.733699 3.045451 5.215189 3.828678 6.329381 6.543989 6.388607 7.209549 3.278822 2.537093 4.023633 3.977583 3.320301 4.051699 3.765607 2.281987 2.357755 2.547698 1.217865 3.724273 0.000000 4.107017 4.523836 5.558734 6.006131 7.000990 5.880325 7.536365 7.031644 7.740778 8.533429 7.065022 6.797823 7.840411 7.592787 5.239822 6.134632 4.535990 4.940861 2.360781 2.518582 3.674561 1.209066 4.622586 0.000000 3.535458 3.324939 5.057284 5.107012 6.396800 5.925947 7.208368 6.790914 7.679885 8.057476 6.275307 6.131354 6.793771 7.031486 5.703948 6.752970 5.322349 5.246862 2.362169 3.290847 3.032152 1.334018 4.241081 2.238103 0.000000 3.867120 3.627437 4.377030 3.612164 5.770137 5.164304 6.958747 6.967849 7.340637 7.745907 4.339318 3.942010 4.718702 5.291858 4.984473 5.927872 5.147352 4.153435 2.362685 3.281302 1.329526 2.970051 2.236293 4.125051 2.756560 0.000000 4.824298 4.453561 4.910497 3.729300 6.121563 5.708933 7.445164 7.628803 7.840016 8.116804 4.088115 3.620308 4.189299 5.146547 5.659557 6.497242 6.051210 4.753590 3.661163 4.459497 2.334633 4.383709 2.631684 5.528171 4.078581 1.414712 0.000000 5.406288 4.825371 5.681816 4.514210 6.794756 6.640255 8.122937 8.251849 8.620378 8.729736 4.950725 4.595360 4.888364 6.037012 6.665386 7.542093 6.995493 5.796813 4.377281 5.280319 3.220741 4.807777 3.696056 5.950706 4.217194 2.015897 1.095672 0.000000 4.561630 4.170783 4.305790 2.929289 5.344953 5.170766 6.724005 7.022990 7.138511 7.315021 3.168176 2.858091 3.134846 4.259340 5.348517 6.152899 5.879450 4.528036 3.996468 4.742317 2.674168 4.900825 2.705724 6.074765 4.631587 2.072262 1.099876 1.797000 0.000000 5.598255 5.387509 5.530759 4.321815 6.792912 6.074286 8.108771 8.355636 8.385545 8.814432 4.393382 3.680233 4.538343 5.395314 5.834438 6.549064 6.289671 4.820515 4.041197 4.650068 2.628303 4.863960 2.571875 5.911792 4.760012 2.082709 1.099407 1.801155 1.789478 0.000000 4.541729 4.242697 6.242044 6.407644 7.469465 7.147674 8.156946 7.599868 8.684437 8.966386 7.631090 7.532930 8.109530 8.375192 6.938282 7.979311 6.429478 6.564952 3.662213 4.455444 4.430628 2.332113 5.638811 2.630217 1.415290 4.058320 5.290904 5.229937 5.894964 5.974114 0.000000 4.941427 4.376091 6.595498 6.614168 7.705946 7.679131 8.461926 7.929233 9.096319 9.178181 7.844897 7.810950 8.185101 8.658790 7.619649 8.689497 7.206118 7.216283 4.377120 5.289160 4.891984 3.222509 6.107108 3.697691 2.016980 4.243684 5.288726 5.017856 5.870280 6.066679 1.095784 0.000000 5.425862 5.236736 7.065850 7.185512 8.382641 7.829725 9.074440 8.528902 9.529307 9.928586 8.326366 8.105236 8.839845 9.081097 7.445738 8.436446 6.900000 7.003445 4.048768 4.710376 4.814083 2.646114 5.987609 2.629504 2.081358 4.483101 5.698344 5.623816 6.443637 6.224494 1.099807 1.800664 0.000000 4.409473 4.225997 6.238575 6.664364 7.367478 7.108790 7.875271 7.195919 8.400389 8.681844 7.964465 7.962289 8.500976 8.605155 6.946592 7.975142 6.312705 6.742136 3.995105 4.653231 5.000821 2.644871 6.170859 2.637227 2.077521 4.821231 6.110072 6.132603 6.597855 6.829071 1.099877 1.800464 1.784762 0.000000 1.405804 2.092117 2.500162 2.988266 3.998173 3.168044 4.777156 4.535505 5.072142 5.740551 4.172902 4.189212 4.955760 4.659733 3.092943 4.184432 2.844777 2.872574 1.451405 1.989157 2.215990 2.262703 2.904097 3.102836 2.766261 2.918849 4.066139 4.756823 4.050900 4.683169 3.991843 4.568305 4.683351 4.072554 0.000000 1.591323 2.422225 2.965733 4.268178 3.694580 3.625200 3.754951 3.001139 4.167685 4.663567 5.546359 5.936482 6.276402 5.695297 4.006415 4.931899 3.429471 4.438914 3.704872 3.896667 4.674522 3.844215 5.258178 4.162239 4.179374 5.225548 6.317915 6.868587 6.133791 7.056772 4.838568 5.370314 5.684395 4.345192 2.459720 0.000000 2.601339 2.969171 3.796569 5.102604 4.003024 4.611194 3.763744 2.777463 4.371878 4.432875 6.403340 6.956698 6.997157 6.503241 5.229330 6.085035 4.704043 5.739756 5.008480 5.284915 5.908669 4.969475 6.527797 5.245398 5.054087 6.283819 7.303734 7.732877 7.048080 8.142055 5.459151 5.819730 6.389283 4.813751 3.732481 1.407063 0.000000 2.630411 3.630817 3.785623 5.115098 4.663614 3.905806 4.564467 3.831978 4.674562 5.555264 6.256646 6.475483 7.124624 6.318259 3.849097 4.644328 2.961908 4.373215 3.737625 3.576848 4.959750 3.800079 5.480266 3.737738 4.501414 5.732506 6.940279 7.575311 6.884048 7.531481 5.082691 5.836594 5.721760 4.505889 2.878128 1.404260 2.397817 0.000000 3.899211 4.341626 5.014159 6.415612 5.101901 5.573049 4.542957 3.455709 4.999697 5.126640 7.666662 8.207140 8.301917 7.666831 6.083746 6.821483 5.412022 6.717462 6.037452 6.170925 7.088860 5.850502 7.703821 5.871007 6.028698 7.530507 8.619074 9.049028 8.407461 9.427886 6.223165 6.647492 7.065260 5.398149 4.881346 2.445912 1.393891 2.778781 0.000000 2.772480 2.723807 3.821255 4.943238 3.770214 4.919833 3.656040 2.763355 4.486811 4.123137 6.261180 6.925310 6.697797 6.420945 5.737594 6.622815 5.382971 6.167772 5.414508 5.852566 6.107500 5.408071 6.737890 5.861603 5.253561 6.296813 7.176794 7.509133 6.833192 8.097725 5.658417 5.819961 6.677406 5.108679 4.071816 2.162180 1.094278 3.393353 2.151673 0.000000 3.919244 4.819790 5.009203 6.428193 5.641751 5.007422 5.233905 4.357257 5.274099 6.132582 7.547451 7.804638 8.413293 7.514340 4.946659 5.573589 3.988386 5.592769 5.027270 4.782494 6.315691 4.887900 6.835730 4.563052 5.567150 7.073635 8.311359 8.912860 8.270137 8.903219 5.888328 6.656625 6.458922 5.117589 4.260524 2.444345 2.777728 1.394908 2.408184 3.871810 0.000000 2.831426 3.911257 3.823589 4.985177 4.971483 3.691545 5.056795 4.508259 5.030976 6.115079 6.010533 6.049827 6.954985 6.105208 3.256188 4.041651 2.264129 3.659885 3.059979 2.664036 4.339867 3.279192 4.788322 3.149497 4.243868 5.270193 6.502141 7.217150 6.535209 6.962399 4.970452 5.833254 5.463185 4.555200 2.544766 2.164413 3.395954 1.093644 3.871590 4.306901 2.146379 0.000000 4.422395 5.112176 5.525394 6.991024 5.828900 5.743654 5.222572 4.195061 5.418009 5.940240 8.174887 8.584147 8.939757 8.119119 5.965941 6.599618 5.117809 6.657756 6.050676 5.966500 7.267832 5.822265 7.840931 5.584049 6.258073 7.879633 9.070626 9.583579 8.953275 9.771991 6.423612 7.037575 7.103996 5.543913 5.098784 2.831369 2.416060 2.416235 1.395335 3.402531 1.393602 3.397778 0.000000 4.759463 5.023963 5.797487 7.158789 5.652142 6.444207 4.982490 3.888598 5.524763 5.361846 8.408405 9.030708 8.958300 8.392233 7.070867 7.786645 6.450963 7.718940 7.032759 7.226165 8.030838 6.793846 8.663205 6.832736 6.840002 8.378920 9.416347 9.777393 9.163437 10.278263 6.920563 7.227874 7.794898 6.060342 5.841451 3.431001 2.158233 3.871659 1.092940 2.473566 3.400785 4.964326 2.160396 0.000000 4.787374 5.749057 5.790155 7.178605 6.506718 5.553513 6.077594 5.267170 5.966955 7.003051 8.213453 8.368084 9.142292 8.142880 5.251379 5.743804 4.205722 5.900964 5.425509 4.999345 6.776716 5.255731 7.242452 4.714986 6.095639 7.630563 8.905132 9.547912 8.935048 9.401725 6.369635 7.237624 6.783571 5.602561 4.893894 3.427886 3.870106 2.157464 3.401060 4.964096 1.092548 2.463376 2.159172 4.307061 0.000000 5.514824 6.184002 6.572847 8.061611 6.790147 6.703168 6.053626 5.020079 6.185928 6.693138 9.221204 9.633610 9.992119 9.117293 6.885917 7.433577 6.003624 7.622944 7.051597 6.910840 8.309970 6.749909 8.877944 6.388478 7.198673 8.932782 10.144277 10.647349 10.042917 10.835461 7.241341 7.861102 7.858581 6.292502 6.162763 3.923828 3.407867 3.408134 2.162802 4.304549 2.161381 4.298410 1.092459 2.492968 2.492291 0.000000 C14H23BO7P(2) 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 0 0 0 0 321.9303609999999 AuxInfo=1/0/N:7,11,15,43,39,41,37,38,36,1,5,4,6,3;27,31,19,21,22,23,24,26,25/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;3.3,4.3,5.3,6.1,7.1/rA:46nB4HP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;;s19;s19;s19;s21;s22;s22;s21;s26;s27;s27;s27;s25;s31;s31;s31;s1;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:.5265,-.0251,-.6768;.0939,.1235,-1.8014;.2517,-1.8493,-.2777;-1.2281,-2.2376,-.715;1.1426,-2.9553,-1.0293;.466,-2.3358,1.241;2.5313,-3.1069,-.7524;3.0678,-2.1534,-.873;2.6798,-3.4835,.27;2.9193,-3.8362,-1.4732;-1.936,-3.3733,-.2281;-2.7033,-3.0157,.4724;-2.4081,-3.868,-1.0864;-1.2642,-4.0822,.2761;-.0204,-1.6272,2.3801;.1105,-2.2941,3.2406;.5703,-.7138,2.54;-1.0844,-1.372,2.2621;-1.4811,1.2325,.9022;-1.179,1.0836,1.9408;-2.635,.3918,.5464;-1.2063,2.6195,.467;-2.9433,-.5944,1.191;-.6738,3.4327,1.186;-1.5117,2.8607,-.809;-3.2618,.7442,-.5719;-4.2843,-.1228,-1.0238;-4.7246,.3582,-1.9042;-3.8623,-1.0993,-1.3033;-5.0498,-.274,-.2493;-1.1667,4.1432,-1.2981;-1.4879,4.1672,-2.3454;-1.6745,4.934,-.7269;-.0812,4.3071,-1.2305;-.4521,.5053,.1818;1.9549,.5782,-.3191;2.9797,.5922,-1.2832;2.2547,1.1233,.9398;4.2487,1.0919,-.9953;2.7733,.2035,-2.2851;3.5191,1.6332,1.235;1.4723,1.186,1.7014;4.5246,1.6108,.2703;5.0246,1.0863,-1.765;3.7162,2.0593,2.2215;5.5159,2.0092,.4982; 0.2574057 0.2220506 0.1442622 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 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= 1176 1176 1176 1176 1176 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1439.59866630225 -1439.75025656358 -0.151590261338 -1440.21862083811 -0.468364274527 -1440.22008339436 -0.001462556252 -1440.22012694303 -0.000043548665 -1440.22015024038 -0.000023297350 -1440.22015150085 -0.000001260468 -1440.22015180110 -0.000000300256 -1440.22015186911 -0.000000068007 -1440.22015189195 -0.000000022844 -1440.22015190057 -0.000000008614 -1440.22015190221 -0.000000001647 -1440.22015190272 -0.000000000506 -1440.22015190280 -0.000000000080 -1440.22015190282 -0.000000000018 -1440.22015190 15 0.7580 1.434028849832e+03 -8.011798740536e+03 2.822759671615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3142894130 LenY= 3141488720 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7580 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 B H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H C C C C H C H C H H H 11 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.06919 -0.00493 -0.00055 -0.00312 0.01992 -0.00166 -0.00044 0.00011 0.00007 0.00008 -0.00030 0.00008 0.00001 0.00001 0.00131 0.00002 0.00000 -0.00002 0.13444 -0.00716 -0.02158 -0.02159 0.00749 0.00845 -0.00438 -0.00089 -0.00085 -0.00000 0.00067 0.00045 -0.00044 0.00001 0.00025 0.00039 -0.00400 -0.00994 0.01696 0.00691 0.00122 -0.00018 -0.00127 -0.00037 0.00107 0.00027 0.00014 -0.00024 99.23736 -22.02351 -0.99034 1.89340 -12.07515 1.00540 -0.48975 0.48133 0.29176 0.33602 -0.34274 0.35433 0.02336 0.03392 1.47788 0.09719 0.01037 -0.08506 151.14043 -32.01985 -24.25822 -24.27425 -4.54123 -5.12207 2.65263 0.53712 -0.95641 -0.01431 2.99467 2.02672 -0.49301 0.04622 1.12554 1.76124 -17.88107 -11.17223 19.07096 7.76387 1.36666 -0.81871 -1.42722 -1.66509 1.20182 1.21847 0.60448 -1.06294 35.41036 -7.85853 -0.35338 0.67561 -4.30871 0.35875 -0.17476 0.17175 0.10411 0.11990 -0.12230 0.12643 0.00833 0.01210 0.52735 0.03468 0.00370 -0.03035 53.93067 -11.42548 -8.65594 -8.66166 -1.62042 -1.82768 0.94652 0.19166 -0.34127 -0.00510 1.06857 0.72319 -0.17592 0.01649 0.40162 0.62845 -6.38041 -3.98653 6.80499 2.77034 0.48766 -0.29213 -0.50927 -0.59415 0.42884 0.43478 0.21569 -0.37928 33.10202 -7.34625 -0.33034 0.63157 -4.02784 0.33537 -0.16336 0.16055 0.09732 0.11208 -0.11433 0.11819 0.00779 0.01131 0.49297 0.03242 0.00346 -0.02837 50.41502 -10.68067 -8.09167 -8.09702 -1.51479 -1.70854 0.88482 0.17917 -0.31902 -0.00477 0.99891 0.67604 -0.16445 0.01542 0.37544 0.58749 -5.96448 -3.72665 6.36139 2.58975 0.45587 -0.27309 -0.47607 -0.55541 0.40089 0.40644 0.20163 -0.35456 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 0.043127 -0.008295 0.034546 -0.012346 -0.058906 0.007632 0.001186 0.002711 0.000236 0.000503 -0.000580 -0.000638 -0.000243 -0.000832 -0.002367 -0.001103 -0.001647 -0.002208 0.146473 -0.011262 0.007088 -0.001929 0.023681 0.219829 0.011625 0.008832 0.001531 0.001253 0.001016 0.002528 -0.000951 -0.001138 -0.001388 -0.001443 0.033323 0.011965 -0.005182 -0.000885 0.008440 0.000782 0.005878 0.002357 -0.004740 0.001318 0.001524 0.001707 -0.053596 -0.013453 -0.069759 0.003094 0.120415 -0.001850 0.001040 -0.000222 0.000777 0.000635 0.002018 0.002460 0.001281 0.002060 0.000403 0.000253 -0.001782 0.001173 -0.069726 -0.025403 0.000096 0.006059 -0.012079 -0.130850 -0.001287 -0.008380 -0.001303 -0.001305 -0.000616 -0.001278 0.001000 0.000737 0.001973 0.001681 -0.023275 -0.014202 0.012760 0.003408 -0.009584 -0.003365 -0.008198 -0.003414 0.012416 -0.000788 -0.000864 -0.000216 0.010470 0.021748 0.035213 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 CECILIA 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1440.2201519 S2=0.75805 S2-1=0. 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