Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 119 120 490 (5D, 7F) def2SVP 129 129 C1[X(C11H16BF9O7P)] C1[X(C11H16BF9O7P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 456.8838897999997 0 2 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;36,37,28,30,31,32,34,33,35/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2)(4,5)(6,7)(8,9)/CRV:7.4,20.4;3.3,4.3,5.3,6.1,7.1/rA:45nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s30;s30;s31;s31;s33;s35;s36;s36;s36;s37;s37;s37;s26;s26;/rC:-.5218,-.7903,.9736;.8505,-1.5617,.6268;-1.4371,-1.3055,-.2776;-.2911,.7246,.4489;-2.827,-1.4812,-.1848;-3.1164,-2.2655,-.8962;-3.1365,-1.7811,.8309;1.4468,-1.5118,-.6505;1.209,-2.4199,-1.223;1.1283,-.627,-1.2213;.6482,1.5711,1.0695;.178,2.1617,1.8697;1.501,1.0103,1.4826;1.1815,2.5197,.0127;-3.5748,-.2083,-.5459;2.9494,-1.4315,-.4626;2.1196,3.2986,.5505;.2252,3.2981,-.4818;1.7306,1.8517,-1.0062;-3.3116,.7701,.3215;-3.2582,.225,-1.7617;-4.8874,-.4485,-.5147;3.2921,-.3572,.2542;3.5391,-1.3399,-1.6544;3.4298,-2.5034,.159;-1.0877,-.9921,2.8077;-1.4802,-2.0001,2.6908;-2.9222,-6.3476,2.3163;-3.5224,-5.9326,1.5052;-1.6182,-6.845,1.8842;-3.7352,-6.8146,3.4517;-1.0763,-6.4757,.8565;-1.0373,-7.7134,2.7183;-4.9443,-6.8098,3.4391;-3.0201,-7.1834,4.5205;.2375,-8.191,2.3468;-3.764,-7.5959,5.6496;.5186,-8.9346,3.1011;.2175,-8.6524,1.3484;.98,-7.3773,2.3389;-3.0307,-7.8667,6.4179;-4.4105,-6.7838,6.014;-4.3994,-8.4619,5.4114;-.1758,-.9303,3.554;-1.941,-.2264,3.0868; /usr/local/CompChem/Gaussian/g16/g16 Output=3fos_2COOMe_add2.log chk=3fos_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 2 3 4 5 5 5 7 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 28 28 28 30 30 31 31 33 35 36 36 36 37 37 37 2 3 4 26 8 5 11 6 7 15 29 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 27 44 45 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.6121 1.6336 1.6197 1.93 1.4105 1.404 1.4086 1.0977 1.1034 1.5199 4.2236 1.0995 1.1 1.5164 1.1001 1.101 1.5169 1.3327 1.3286 1.3364 1.3338 1.3289 1.3348 1.3362 1.3329 1.329 1.088 1.18 1.18 1.091 1.4611 1.4724 1.2191 1.3369 1.2092 1.3379 1.4111 1.4137 1.0959 1.1 1.1015 1.0961 1.1001 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 27 27 44 29 29 30 7 28 28 32 28 28 34 30 31 33 33 33 38 38 39 35 35 35 41 41 42 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 28 28 28 29 30 30 30 31 31 31 33 35 36 36 36 36 36 36 37 37 37 37 37 37 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 29 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 44 45 44 45 45 30 31 31 28 32 33 33 34 35 35 36 37 38 39 40 39 40 40 41 42 43 42 43 43 99.2792 104.8668 113.8322 97.2775 122.0459 116.5781 122.5349 122.9211 120.9558 107.9126 111.8735 111.5071 109.1748 108.3417 107.9559 116.0868 110.5393 112.0806 107.9695 109.3619 108.8222 107.9727 110.9786 112.0621 107.6573 109.3713 108.7419 107.9149 109.3789 111.8787 111.2892 108.3293 108.0992 107.7444 111.2668 111.9126 109.1243 107.9849 108.1121 108.324 111.3022 109.3419 111.9299 108.1143 107.7497 108.2797 95.7702 111.6517 111.6517 113.2825 111.4557 112.0397 113.6207 112.9623 127.7948 116.2523 122.8806 115.1172 121.9777 122.8744 114.1017 122.9496 116.622 115.9292 106.27 111.3795 111.1516 110.1639 109.464 108.3966 106.2494 111.0044 111.1395 110.084 110.1061 108.2606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 6 15 3 3 3 6 6 6 7 7 7 5 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 30 31 29 29 31 31 29 29 30 30 28 32 28 34 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 28 30 30 31 31 33 33 33 35 35 35 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 7 7 7 15 15 15 15 15 15 15 15 15 29 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 30 30 30 30 31 31 31 31 33 33 35 35 36 36 36 37 37 37 8 8 8 5 5 5 11 11 11 27 44 45 27 44 45 27 44 45 9 10 16 6 7 15 12 13 14 29 29 29 20 21 22 20 21 22 20 21 22 28 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 7 7 32 33 32 33 34 35 34 35 36 36 37 37 38 39 40 41 42 43 50.2268 -49.9201 -178.4794 148.9119 -104.6517 23.0881 -67.4916 -169.1506 59.3967 -77.3064 40.569 166.8659 41.672 159.5473 -74.1558 160.3755 -81.7492 44.5477 -99.8022 22.4773 141.2693 -151.5486 -31.4342 89.5805 -91.5342 31.0612 149.5723 -94.1398 25.2336 142.8092 -64.2132 56.697 176.5747 177.172 -61.9178 57.9599 59.0607 179.9709 -60.1513 123.0159 -58.6595 -178.0359 61.986 -178.6748 61.9488 -58.0293 62.7178 -56.6586 -176.6367 -177.2231 62.7448 -57.8495 62.4613 -57.5708 -178.1651 -56.0802 -176.1123 63.2934 -91.9997 112.2548 21.7006 -160.0666 173.1028 -8.6644 4.3189 -172.6295 -147.2374 35.8143 -178.5988 -0.3485 177.9403 0.9945 -176.0323 -56.0403 64.948 179.5409 -60.7859 59.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 519 A 490 A 849 519 3313.7960039941 45 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. local minimum Step number 114 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00214 0.00281 0.00347 0.00384 0.00465 0.00501 0.00593 0.00686 0.00751 0.00894 0.01113 0.01440 0.01943 0.02442 0.02580 0.02764 0.03003 0.03527 0.04756 0.05165 0.05432 0.05743 0.05838 0.06091 0.06185 0.06269 0.06445 0.06815 0.06928 0.07798 0.08434 0.08583 0.08652 0.08746 0.08992 0.09046 0.09485 0.10151 0.10272 0.10340 0.10647 0.10809 0.10974 0.11087 0.11890 0.12312 0.13817 0.14398 0.14608 0.15696 0.15838 0.15869 0.15998 0.16034 0.16074 0.16095 0.16461 0.16808 0.18105 0.19118 0.20531 0.21076 0.21532 0.22061 0.22705 0.22963 0.24119 0.24807 0.25040 0.25178 0.25340 0.25429 0.25727 0.25846 0.26230 0.26591 0.27294 0.27394 0.28096 0.28921 0.29098 0.30022 0.30610 0.31048 0.32211 0.32564 0.33328 0.33425 0.33647 0.33673 0.33688 0.33716 0.33797 0.33924 0.34079 0.34128 0.34138 0.34476 0.34569 0.35019 0.35254 0.37469 0.38931 0.43423 0.43500 0.44087 0.44838 0.44927 0.46488 0.47203 0.48482 0.52062 0.53802 0.55687 0.57593 0.58006 0.58364 0.58795 0.59064 0.59151 0.59545 0.60507 0.61397 0.63279 0.69105 1.00524 1.06552 1.95338 -7.46534594e-09 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 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 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 3.03553 3.05246 3.05241 3.53793 2.67289 2.66989 2.66167 2.07137 2.07706 2.87230 6.99534 2.07659 2.07740 2.86540 2.07871 2.07834 2.86542 2.52363 2.51136 2.51474 2.52824 2.51011 2.51976 2.52459 2.51545 2.52103 2.29746 2.30583 2.30563 2.06044 2.77304 2.77707 2.29486 2.50255 2.29422 2.50015 2.68205 2.68422 2.06898 2.07725 2.07531 2.06891 2.07805 2.07723 1.74676 1.81101 1.98854 1.73859 2.08506 2.04683 2.15848 2.16985 2.15530 1.86400 1.95109 1.96274 1.88422 1.89159 1.90723 1.26077 1.88477 1.95857 1.90152 1.92276 1.90439 1.89121 1.94410 1.94662 1.87393 1.91135 1.89629 1.88976 1.90017 1.95123 1.94794 1.88898 1.88844 1.88522 1.94902 1.95707 1.90002 1.88316 1.87878 1.89347 1.95020 1.91118 1.95249 1.88820 1.87297 1.88648 1.83216 1.80478 1.81274 1.98663 2.01084 1.98604 2.00468 2.01489 2.25878 1.42640 2.11621 2.00138 2.16534 2.11069 2.00966 2.16284 2.03196 2.03155 1.84961 1.93425 1.92288 1.92793 1.92459 1.90430 1.85035 1.92140 1.93466 1.92342 1.92900 1.90472 1.03884 -0.75192 -2.99774 2.86593 -1.56767 0.68407 -1.81170 2.67448 0.39789 -0.94159 1.14545 -3.05946 1.11935 -3.07679 -0.99852 -3.06123 -0.97418 1.10409 -2.20613 -0.08360 2.01074 -2.86719 -0.80989 1.34318 -0.99824 1.14321 -3.07236 -0.99728 1.04788 3.10175 -1.23238 0.88362 2.97883 2.99424 -1.17295 0.92226 0.94500 3.06099 -1.12698 2.41296 -1.03059 -3.12229 1.06989 -3.08454 1.10695 -0.98406 1.10492 -0.98678 -3.07778 -3.12147 1.07565 -1.03810 1.05707 -1.02900 3.14044 -1.01747 -3.10353 1.06590 -2.22856 0.81759 -0.09431 3.02391 -3.12428 -0.00606 -0.34310 2.79616 2.68633 -0.45760 -3.04088 0.07659 3.05212 -0.09188 -3.13945 -1.04744 1.06188 3.11474 -1.08834 1.02079 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00001 -0.00001 0.00022 0.00023 0.00025 -0.00010 -0.00012 -0.00013 -0.00017 -0.00016 -0.00016 0.00005 0.00010 0.00006 0.00007 0.00013 0.00008 0.00006 0.00012 0.00007 -0.00007 -0.00006 -0.00007 0.00007 0.00008 0.00006 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00011 -0.00006 -0.00005 -0.00006 -0.00009 -0.00008 -0.00008 -0.00006 -0.00005 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00008 -0.00005 -0.00003 -0.00002 -0.00000 0.00015 0.00012 0.00012 0.00009 -0.00004 -0.00002 0.00004 0.00001 0.00015 0.00016 0.00015 0.00008 0.00009 0.00009 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00030 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00003 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-0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00013 0.00006 -0.00013 -0.00012 -0.00012 -0.00016 -0.00015 -0.00015 -0.00012 -0.00011 -0.00011 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00013 -0.00011 -0.00006 -0.00003 0.00003 -0.00001 -0.00004 -0.00008 -0.00007 -0.00004 0.00003 -0.00002 0.00011 0.00012 0.00011 0.00016 0.00018 0.00017 3.03553 3.05248 3.05240 3.53794 2.67287 2.66989 2.66167 2.07137 2.07705 2.87230 6.99504 2.07658 2.07740 2.86540 2.07871 2.07833 2.86542 2.52363 2.51138 2.51471 2.52823 2.51009 2.51978 2.52459 2.51546 2.52102 2.29746 2.30583 2.30564 2.06043 2.77303 2.77707 2.29486 2.50255 2.29420 2.50018 2.68203 2.68420 2.06898 2.07725 2.07531 2.06891 2.07805 2.07723 1.74674 1.81098 1.98861 1.73859 2.08505 2.04680 2.15845 2.16988 2.15531 1.86401 1.95111 1.96269 1.88424 1.89162 1.90721 1.26058 1.88479 1.95858 1.90155 1.92274 1.90438 1.89119 1.94410 1.94662 1.87394 1.91134 1.89629 1.88976 1.90016 1.95123 1.94796 1.88897 1.88844 1.88521 1.94901 1.95708 1.90002 1.88316 1.87878 1.89347 1.95020 1.91117 1.95250 1.88820 1.87297 1.88649 1.83221 1.80480 1.81265 1.98670 2.01082 1.98600 2.00465 2.01492 2.25877 1.42657 2.11622 2.00136 2.16535 2.11072 2.00962 2.16284 2.03197 2.03154 1.84962 1.93426 1.92289 1.92793 1.92458 1.90429 1.85035 1.92142 1.93466 1.92343 1.92898 1.90470 1.03906 -0.75169 -2.99749 2.86599 -1.56763 0.68407 -1.81189 2.67431 0.39775 -0.94151 1.14565 -3.05934 1.11946 -3.07657 -0.99838 -3.06115 -0.97400 1.10420 -2.20618 -0.08365 2.01068 -2.86705 -0.80972 1.34331 -0.99844 1.14300 -3.07256 -0.99739 1.04779 3.10170 -1.23249 0.88350 2.97872 2.99413 -1.17306 0.92215 0.94487 3.06086 -1.12711 2.41302 -1.03072 -3.12241 1.06977 -3.08470 1.10680 -0.98421 1.10480 -0.98689 -3.07790 -3.12146 1.07567 -1.03809 1.05707 -1.02899 3.14044 -1.01746 -3.10351 1.06592 -2.22852 0.81756 -0.09444 3.02380 -3.12434 -0.00609 -0.34307 2.79615 2.68629 -0.45768 -3.04094 0.07655 3.05215 -0.09190 -3.13934 -1.04732 1.06199 3.11491 -1.08816 1.02096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001014 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.068862e-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 1 1 1 1 2 3 4 5 5 5 7 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 28 28 28 30 30 31 31 33 35 36 36 36 37 37 37 2 3 4 26 8 5 11 6 7 15 29 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 27 44 45 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.6063 1.6153 1.6153 1.8722 1.4144 1.4128 1.4085 1.0961 1.0991 1.52 3.7018 1.0989 1.0993 1.5163 1.1 1.0998 1.5163 1.3354 1.329 1.3307 1.3379 1.3283 1.3334 1.336 1.3311 1.3341 1.2158 1.2202 1.2201 1.0903 1.4674 1.4696 1.2144 1.3243 1.214 1.323 1.4193 1.4204 1.0949 1.0992 1.0982 1.0948 1.0997 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 27 27 44 29 29 30 7 28 28 32 28 28 34 30 31 33 33 33 38 38 39 35 35 35 41 41 42 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 28 28 28 29 30 30 30 31 31 31 33 35 36 36 36 36 36 36 37 37 37 37 37 37 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 29 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 44 45 44 45 45 30 31 31 28 32 33 33 34 35 35 36 37 38 39 40 39 40 40 41 42 43 42 43 43 100.082 103.763 113.9351 99.614 119.4651 117.2745 123.6719 124.3232 123.4897 106.7995 111.7895 112.4569 107.9581 108.3804 109.276 72.2368 107.9894 112.218 108.9493 110.1661 109.1137 108.3583 111.3889 111.5334 107.3682 109.5125 108.6493 108.2753 108.8715 111.7974 111.6089 108.2305 108.1995 108.0149 111.6705 112.1319 108.8629 107.897 107.6463 108.4878 111.7383 109.5027 111.8695 108.1857 107.3133 108.0874 104.9753 103.4063 103.8621 113.8253 115.2125 113.7916 114.8599 115.4445 129.4185 81.7267 121.25 114.6707 124.0646 120.9336 115.1449 123.9213 116.4227 116.3992 105.9747 110.8246 110.1731 110.4624 110.2708 109.1086 106.017 110.0881 110.8476 110.2041 110.5233 109.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 6 15 3 3 3 6 6 6 7 7 7 5 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 30 31 29 29 31 31 29 29 30 30 28 32 28 34 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 28 30 30 31 31 33 33 33 35 35 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 7 7 7 15 15 15 15 15 15 15 15 15 29 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 30 30 30 30 31 31 31 31 33 33 35 35 36 36 36 37 37 8 8 8 5 5 5 11 11 11 27 44 45 27 44 45 27 44 45 9 10 16 6 7 15 12 13 14 29 29 29 20 21 22 20 21 22 20 21 22 28 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 7 7 32 33 32 33 34 35 34 35 36 36 37 37 38 39 40 41 42 59.5209 -43.082 -171.7576 164.2055 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0282931789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.8838897999997 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4.891721 4.563234 3.333155 3.029802 3.501107 4.799178 4.197405 5.021675 5.509695 5.188562 5.520843 3.702919 5.020230 5.157233 4.788044 6.268945 5.265550 0.000000 2.481835 3.091904 3.286608 3.920040 3.746230 4.478258 3.181596 4.484427 4.855389 4.944669 4.461314 4.240225 4.541174 5.927793 4.788474 5.351855 6.686606 6.306394 6.537451 4.556884 5.663472 5.639765 5.385171 6.602320 5.394908 1.215765 0.000000 3.704764 3.422053 3.213396 5.201165 3.774434 3.674815 3.705454 4.102238 3.703545 4.543731 6.365585 6.560782 6.550336 7.558575 5.273453 5.409688 8.665596 7.756796 7.715259 5.854730 5.792117 5.991587 6.150747 6.264188 5.485453 4.109049 3.304948 0.000000 3.970929 3.730668 3.061736 5.288724 3.525422 3.152474 3.701773 4.106171 3.614794 4.334367 6.578190 6.847576 6.877765 7.614566 4.981595 5.530386 8.810618 7.683146 7.680370 5.779431 5.340906 5.633284 6.337275 6.206278 5.798377 4.727427 4.109285 1.090335 0.000000 3.788666 2.918751 3.771858 5.216994 4.715767 4.783472 4.747153 3.493723 2.968068 4.237913 6.283423 6.629348 6.230815 7.503705 6.115042 4.542129 8.548034 7.935775 7.509892 6.535248 6.480775 7.028099 5.415992 5.409136 4.343851 4.275832 3.508069 1.467428 2.165052 0.000000 3.936613 4.157287 3.524270 5.494864 3.639344 3.647956 3.153449 5.126455 4.948436 5.493912 6.517712 6.463947 6.785092 7.794069 5.120524 6.407957 8.814749 7.898590 8.188030 5.584358 5.941036 5.637145 6.930689 7.394404 6.489400 3.743994 2.793195 1.469564 2.173770 2.655485 0.000000 4.258427 3.070994 4.151132 5.455284 5.239210 5.212424 5.493808 3.127323 2.292622 3.890697 6.576520 7.096762 6.479974 7.647366 6.545947 4.080160 8.735750 8.115835 7.440261 7.048808 6.675187 7.521430 5.171596 4.705697 3.886108 5.118419 4.527688 2.340302 2.558050 1.214387 3.729336 0.000000 3.957776 3.139223 4.395995 5.428559 5.324668 5.595840 5.153344 4.018359 3.723362 4.900698 6.261052 6.503408 6.048663 7.614762 6.673581 4.778405 8.509207 8.184859 7.732939 6.858260 7.175132 7.613326 5.474502 5.822364 4.313058 3.935657 3.040777 2.351461 3.306786 1.324292 2.954127 2.242785 0.000000 4.097175 4.691643 3.381167 5.506758 3.019601 2.925302 2.399161 5.621226 5.549851 5.769691 6.539844 6.380320 6.989414 7.714519 4.421331 6.990208 8.754022 7.619141 8.207163 4.986533 5.360903 4.708534 7.404087 7.937877 7.262363 3.926166 3.216296 2.338324 2.585928 3.693686 1.214047 4.654119 4.100952 0.000000 4.571961 4.694958 4.552074 6.175167 4.738878 4.892060 4.098903 5.808741 5.652008 6.345295 7.015423 6.876117 7.133722 8.407216 6.152413 6.907606 9.304336 8.641336 8.865496 6.411685 7.050098 6.676658 7.380587 7.993080 6.760702 3.906525 2.738815 2.358449 3.297524 3.010961 1.323023 4.202761 2.745658 2.239868 0.000000 4.587843 3.435250 5.299268 5.835789 6.403863 6.748272 6.324575 4.095823 3.809554 5.137432 6.502670 6.866504 6.061732 7.811127 7.640909 4.407366 8.599716 8.572622 7.792286 7.711967 8.012865 8.693923 5.131771 5.407714 3.584242 4.639949 3.946074 3.655505 4.486001 2.332563 4.369663 2.650771 1.419277 5.498999 4.074731 0.000000 5.255587 5.696360 5.299321 6.777225 5.193606 5.428819 4.316486 6.922204 6.899243 7.385505 7.453644 7.106156 7.630216 8.858892 6.453121 7.991079 9.648477 9.015287 9.495999 6.569716 7.528900 6.789703 8.295516 9.141293 7.875908 4.172855 3.099545 3.662143 4.492911 4.401276 2.332192 5.603185 4.001726 2.647418 1.420427 5.226603 0.000000 5.031086 4.076811 5.931170 6.267973 6.956959 7.398555 6.738626 4.910614 4.778187 5.944709 6.745904 6.991189 6.219887 8.123406 8.155218 5.084572 8.780028 8.944230 8.218981 8.082217 8.636185 9.186096 5.604891 6.166986 4.176906 4.695466 3.975286 4.365917 5.306586 3.216615 4.784115 3.714172 2.017021 5.906677 4.213778 1.094857 5.147498 0.000000 5.493234 4.221793 6.028368 6.714016 7.139745 7.354381 7.119765 4.616558 4.099460 5.661272 7.453029 7.881885 7.009044 8.697969 8.427028 4.879792 9.523614 9.451966 8.567066 8.609793 8.725039 9.458001 5.779121 5.681779 3.968226 5.686678 4.948658 4.043040 4.763233 2.645949 4.918469 2.626839 2.081329 6.087939 4.642421 1.099233 5.868670 1.802360 0.000000 4.104230 2.758822 4.953788 5.138587 6.195706 6.615959 6.257554 3.264090 3.117873 4.346775 5.761126 6.253376 5.252099 6.984826 7.297434 3.362581 7.764125 7.820545 6.862702 7.311103 7.534234 8.448761 4.080926 4.388720 2.498113 4.444226 4.024247 3.975666 4.662877 2.641401 4.811666 2.681406 2.072543 5.832410 4.732331 1.098206 5.874259 1.799421 1.790178 0.000000 5.958894 6.259193 6.194762 7.481500 6.203968 6.483019 5.334962 7.514315 7.474176 8.087707 8.051649 7.691282 8.104913 9.508782 7.448069 8.452763 10.215391 9.770524 10.147179 7.470516 8.514985 7.828526 8.749922 9.637727 8.177379 4.723936 3.617740 4.375558 5.302112 4.850470 3.216294 6.047122 4.200007 3.709890 2.018520 5.242235 1.094819 4.964009 5.839435 6.003396 0.000000 4.729226 5.429491 4.903444 6.143300 4.709987 5.127225 3.740840 6.732053 6.881209 7.115782 6.698223 6.240466 6.928607 8.090329 5.813629 7.766143 8.813594 8.214638 8.835131 5.763223 6.960461 6.154896 7.903496 8.961597 7.752928 3.429957 2.539832 3.989922 4.777141 4.731167 2.651422 5.927264 4.309174 2.703454 2.073604 5.483112 1.099659 5.367740 6.275773 5.966512 1.799852 0.000000 5.938910 6.456733 5.718394 7.430296 5.389455 5.451519 4.492341 7.605304 7.521732 7.976362 8.182918 7.811792 8.462777 9.524303 6.630916 8.780312 10.362585 9.550826 10.172984 6.885315 7.736543 6.768366 9.128982 9.872749 8.743077 4.992602 3.999087 4.037883 4.683616 5.010413 2.635594 6.162913 4.823767 2.599258 2.082600 6.119475 1.099221 6.125932 6.671094 6.781780 1.802983 1.791617 0.000000 2.460340 3.162960 3.926657 3.152447 4.568078 5.539731 4.238115 4.458817 5.195300 4.860272 3.056466 2.770669 2.882229 4.561263 5.098549 4.842482 5.043171 5.215026 5.283267 4.406208 5.783869 6.128110 4.391126 6.137138 4.947472 1.220191 2.040941 5.002359 5.680557 4.859332 4.770755 5.602189 4.301134 5.090456 4.745057 4.652672 4.998122 4.534365 5.744114 4.325701 5.345223 4.269812 5.922408 0.000000 2.467438 3.867338 3.214452 3.220445 3.203331 4.212025 2.606128 5.106112 5.768510 5.179302 3.455222 2.843723 3.910539 4.762811 3.620829 5.936134 5.424170 4.882329 5.688420 2.947947 4.635635 4.391371 5.592710 7.115014 6.338403 1.220087 2.056802 4.749371 5.233758 5.204595 4.141959 6.068291 4.989231 3.965203 4.410043 5.812760 4.378698 5.864634 6.839927 5.644614 5.038660 3.448637 5.023553 2.044169 0.000000 C11H16BF9O7P(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 0 456.8838897999997 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;36,37,28,30,31,32,34,33,35/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2)(4,5)(6,7)(8,9)/CRV:7.4,20.4;3.3,4.3,5.3,6.1,7.1/rA:45nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s30;s30;s31;s31;s33;s35;s36;s36;s36;s37;s37;s37;s26;s26;/rC:.0995,.1953,.4178;-.4164,-1.2572,-.0345;-.2156,1.0377,-.9239;1.7066,.087,.2971;-.2554,2.4486,-.9877;-.7609,2.7091,-1.9248;-.8354,2.8783,-.1589;.1044,-1.9642,-1.1432;-.7363,-2.2419,-1.7941;.8397,-1.3717,-1.706;2.5614,-.0569,1.4073;2.4281,.7656,2.1255;2.4031,-1.0186,1.9168;3.9861,-.022,.8892;1.1323,3.0685,-1.0034;.7858,-3.2248,-.6474;4.8235,-.1816,1.9171;4.2683,1.1346,.2986;4.2128,-.9976,.013;1.7414,2.9463,.1815;1.9159,2.518,-1.9239;1.0199,4.3705,-1.2677;1.7754,-2.9491,.2068;1.3013,-3.8871,-1.6805;-.0665,-4.0361,-.0189;-.6008,.7744,2.0546;-1.8068,.6839,1.93;-3.3345,.2656,-.9707;-3.0427,.5348,-1.9862;-3.2642,-1.1686,-.6683;-3.6172,1.3955,-.0745;-2.9988,-1.9819,-1.5302;-3.4828,-1.4773,.6008;-3.2002,2.5083,-.3226;-4.3453,1.1002,.99;-3.2995,-2.8379,.9605;-4.5401,2.1455,1.9317;-3.5244,-2.8998,2.0302;-3.9757,-3.4881,.3874;-2.2616,-3.1431,.7716;-5.1796,1.7295,2.7169;-3.5741,2.4579,2.3544;-5.0239,3.0123,1.4596;-.128,-.0121,2.8588;-.1741,1.9117,2.1692; 0.1735558 0.1264210 0.0873995 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= 506 506 506 506 506 MxSgAt= 45 MxSgA2= 45. 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= 511 511 511 511 511 MxSgAt= 45 MxSgA2= 45. 1 0.7616 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 P O O O C H H C H H C H H C C C F F F F F F F F F B H C H C C O O O O C C H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00004 0.20437 -0.01106 -0.05416 -0.04919 0.05227 -0.00250 0.04801 -0.00318 -0.00124 -0.00091 0.00002 0.00086 0.00103 0.00003 0.00096 0.00070 -0.00000 0.00000 0.00927 0.00020 -0.00001 -0.00123 -0.00060 -0.00087 -0.00259 -0.00001 -0.00006 0.00002 0.00019 -0.00003 0.00000 -0.00009 0.00012 -0.00001 -0.00003 0.00013 0.00016 -0.00062 0.00153 0.00046 -0.00004 0.00001 -0.00001 0.05063 0.19214 229.74849 -49.45213 -60.88726 -55.30419 -31.68443 1.51636 -29.10078 1.92890 -1.38927 -1.02311 0.07655 3.84963 4.61101 0.13856 4.28410 3.15113 -0.00278 0.00014 0.00331 0.00007 -0.00000 -0.00044 -0.00022 -0.00031 -0.00093 -0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00000 -0.00003 0.00004 -0.00000 -0.00001 0.00005 0.00006 -0.00022 0.00055 0.00016 -0.00001 0.00000 -0.00000 0.01806 0.06856 81.97998 -17.64575 -21.72609 -19.73391 -11.30579 0.54108 -10.38388 0.68828 -0.49573 -0.36507 0.02731 1.37364 1.64532 0.04944 1.52867 1.12440 -0.00099 0.00005 0.00309 0.00007 -0.00000 -0.00041 -0.00020 -0.00029 -0.00087 -0.00000 -0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00003 0.00004 -0.00000 -0.00001 0.00004 0.00005 -0.00021 0.00051 0.00015 -0.00001 0.00000 -0.00000 0.01689 0.06409 76.63585 -16.49546 -20.30981 -18.44749 -10.56879 0.50580 -9.70697 0.64341 -0.46341 -0.34127 0.02553 1.28410 1.53807 0.04622 1.42902 1.05110 -0.00093 0.00005 1 2 3 4 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0.004755950 0.014561340 -0.011164654 -0.001245929 0.007724920 -0.007888131 0.002361637 0.000428357 0.001795924 -0.000168150 -0.005203812 -0.001239896 0.001630746 -0.006136636 0.004574923 -0.001073805 -0.000578989 -0.000903532 -0.001587673 0.002805501 -0.000614241 -0.000056783 -0.000033202 -0.000416394 0.000231428 0.000109552 -0.001292501 0.000118832 -0.000484213 -0.000179881 0.000137365 -0.000408714 0.000073862 0.000212122 -0.000208956 0.000381223 0.000168942 -0.000167799 0.018494810 0.001390839 0.002831792 -0.011719432 0.014797275 -0.004985991 0.077165778 0.009634091 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7614 0.7610 0.7605 0.7715 0.7608 0.7605 0.7608 0.7605 0.7605 0.7605 0.7606 0.7606 0.7606 0.7605 0.7604 0.7600 0.7601 0.7603 0.7601 0.7602 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7603 0.7598 0.7601 0.7605 0.7607 0.7607 0.7605 0.7608 0.7606 0.7605 0.7605 0.7606 0.7601 0.7602 0.7605 0.7601 0.7604 0.7603 0.7603 0.7603 0.7602 0.7601 0.7599 0.7597 0.7598 0.7596 0.7606 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7600 0.7601 0.7601 0.7602 0.7601 0.7602 0.7602 0.7602 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 0.7601 open 1 1 1 -2218.14058567815 -2218.14058631638 -0.000000638230 -2218.14058634937 -0.000000032992 -2218.14058635050 -0.000000001132 -2218.14058635106 -0.000000000554 -2218.14058635104 0.000000000019 -2218.14058635106 -0.000000000017 -2218.14058635 7 0.7601 2.203971640439e+03 -1.267644604542e+04 4.534997975103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572312626 LenY= 1572042746 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. 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0.22795 0.23576 0.25068 0.25763 0.26079 0.26619 0.27024 0.27880 0.28441 0.29364 0.29514 0.30386 0.30708 0.30800 0.31162 0.32292 0.32612 0.32762 0.33765 0.34921 0.36753 0.37414 0.38659 0.41046 0.42791 0.43532 0.44029 0.44299 0.45968 0.47087 0.48875 0.49839 0.50664 0.51739 0.52247 0.52833 0.53578 0.53778 0.54436 0.54746 0.55102 0.55475 0.56376 0.57043 0.57432 0.58171 0.58806 0.59511 0.60529 0.60849 0.62021 0.62542 0.64130 0.64825 0.65797 0.66665 0.67352 0.67411 0.69441 0.69641 0.70007 0.70431 0.71265 0.71500 0.72053 0.72496 0.73032 0.73329 0.73518 0.73732 0.74569 0.74903 0.75667 0.76796 0.77178 0.77873 0.78577 0.79491 0.79891 0.80757 0.81446 0.81950 0.83025 0.83447 0.84431 0.86495 0.87553 0.89717 0.90587 0.91668 0.93259 0.95344 0.97791 1.00921 1.03929 1.05064 1.06225 1.07822 1.08353 1.09906 1.11231 1.11559 1.11677 1.12700 1.14077 1.14924 1.15940 1.16553 1.16779 1.16994 1.17215 1.18703 1.19291 1.19867 1.20199 1.20539 1.21701 1.23153 1.24021 1.25025 1.25492 1.26463 1.27006 1.28646 1.29723 1.30831 1.32378 1.33750 1.34735 1.35369 1.36051 1.37721 1.38623 1.39098 1.39409 1.40135 1.41056 1.42298 1.43375 1.44224 1.44579 1.45384 1.46424 1.47640 1.48754 1.49404 1.50310 1.51725 1.52382 1.52876 1.53934 1.54555 1.54644 1.54850 1.55891 1.56861 1.57399 1.57757 1.58725 1.59000 1.59257 1.60784 1.60889 1.61760 1.62991 1.63609 1.64396 1.65319 1.66209 1.66415 1.67384 1.69265 1.70509 1.73662 1.74621 1.75917 1.77725 1.78822 1.79504 1.80226 1.80891 1.81393 1.81658 1.82784 1.84372 1.84839 1.85159 1.86283 1.86365 1.87030 1.87563 1.88149 1.89634 1.90284 1.91005 1.91674 1.92121 1.92539 1.92897 1.93416 1.95206 1.95728 1.96344 1.97646 1.98714 1.98761 1.99083 1.99869 2.00070 2.00487 2.01021 2.01256 2.01545 2.02208 2.02514 2.03313 2.04594 2.05572 2.06703 2.07001 2.09285 2.10946 2.13425 2.15157 2.15374 2.19480 2.20593 2.21228 2.22770 2.23752 2.24478 2.24618 2.25487 2.27426 2.31810 2.33048 2.34417 2.36533 2.37145 2.38202 2.39259 2.39792 2.39809 2.41573 2.45500 2.48343 2.48972 2.49172 2.49341 2.50593 2.59149 2.60243 2.62318 2.65548 2.65734 2.67450 2.71269 2.72127 2.72261 2.74176 2.75168 2.75966 2.77614 2.78298 2.79487 2.80826 2.84469 2.85408 2.86864 2.88006 2.88467 2.89642 2.90310 2.92217 2.95327 2.95788 2.97513 2.99502 2.99672 3.00616 3.01545 3.03099 3.05713 3.06449 3.07048 3.07268 3.07657 3.07989 3.10329 3.11256 3.11418 3.11704 3.11766 3.11874 3.12016 3.12063 3.12148 3.12350 3.12470 3.12573 3.12763 3.12995 3.13060 3.13594 3.14263 3.17919 3.18476 3.19071 3.19222 3.24051 3.25175 3.25383 3.25874 3.26951 3.27318 3.27947 3.28265 3.30477 3.31304 3.31839 3.34633 3.41673 3.44102 3.45036 3.49976 3.50088 3.50808 3.52016 3.53714 3.64462 3.64678 3.65073 3.65691 3.66346 3.66776 3.66997 3.73099 3.75981 3.76434 3.76721 3.77303 3.78161 3.93909 3.94168 3.94532 3.94598 3.95422 3.95758 2-A. -1.15881131e+00 -4.35691051e-02 2.18105830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9454 -0.1107 0.5544 2.9992 -169.8226 -174.8939 -167.7317 -3.6691 -3.5211 -2.7919 0.9935 -4.0779 3.0844 -3.6691 -3.5211 -2.7919 -8.3042 -23.8930 -34.2220 1.9761 8.4116 32.0360 22.6702 3.0794 17.4263 3.4819 -7211.0533 -4863.4406 -1464.8037 -68.4000 -183.3445 69.2350 -50.1558 -18.4235 -55.2687 -1944.5681 -1385.6821 -1014.3522 21.3320 -69.9893 -48.6371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_2COOMe_add2.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 1 1 1 1 2 3 4 5 5 5 7 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 28 28 28 30 30 31 31 33 35 36 36 36 37 37 37 2 3 4 26 8 5 11 6 7 15 29 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 27 44 45 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.6063 1.6153 1.6153 1.8722 1.4144 1.4128 1.4085 1.0961 1.0991 1.52 3.7018 1.0989 1.0993 1.5163 1.1 1.0998 1.5163 1.3354 1.329 1.3307 1.3379 1.3283 1.3334 1.336 1.3311 1.3341 1.2158 1.2202 1.2201 1.0903 1.4674 1.4696 1.2144 1.3243 1.214 1.323 1.4193 1.4204 1.0949 1.0992 1.0982 1.0948 1.0997 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 27 27 44 29 29 30 7 28 28 32 28 28 34 30 31 33 33 33 38 38 39 35 35 35 41 41 42 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 28 28 28 29 30 30 30 31 31 31 33 35 36 36 36 36 36 36 37 37 37 37 37 37 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 29 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 44 45 44 45 45 30 31 31 28 32 33 33 34 35 35 36 37 38 39 40 39 40 40 41 42 43 42 43 43 100.082 103.763 113.9351 99.614 119.4651 117.2745 123.6719 124.3232 123.4897 106.7995 111.7895 112.4569 107.9581 108.3804 109.276 72.2368 107.9894 112.218 108.9493 110.1661 109.1137 108.3583 111.3889 111.5334 107.3682 109.5125 108.6493 108.2753 108.8715 111.7974 111.6089 108.2305 108.1995 108.0149 111.6705 112.1319 108.8629 107.897 107.6463 108.4878 111.7383 109.5027 111.8695 108.1857 107.3133 108.0874 104.9753 103.4063 103.8621 113.8253 115.2125 113.7916 114.8599 115.4445 129.4185 81.7267 121.25 114.6707 124.0646 120.9336 115.1449 123.9213 116.4227 116.3992 105.9747 110.8246 110.1731 110.4624 110.2708 109.1086 106.017 110.0881 110.8476 110.2041 110.5233 109.1325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 6 15 3 3 3 6 6 6 7 7 7 5 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 30 31 29 29 31 31 29 29 30 30 28 32 28 34 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 28 30 30 31 31 33 33 33 35 35 35 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 7 7 7 15 15 15 15 15 15 15 15 15 29 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 30 30 30 30 31 31 31 31 33 33 35 35 36 36 36 37 37 37 8 8 8 5 5 5 11 11 11 27 44 45 27 44 45 27 44 45 9 10 16 6 7 15 12 13 14 29 29 29 20 21 22 20 21 22 20 21 22 28 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 7 7 32 33 32 33 34 35 34 35 36 36 37 37 38 39 40 41 42 43 59.5209 -43.082 -171.7576 164.2055 -89.8208 39.1945 -103.8028 153.2361 22.7972 -53.9493 65.6295 -175.2943 64.1339 -176.2873 -57.2111 -175.3954 -55.8166 63.2596 -126.4022 -4.7901 115.2067 -164.2779 -46.4034 76.9585 -57.1949 65.5011 -176.0332 -57.1398 60.039 177.7175 -70.6101 50.6275 170.6743 171.5572 -67.2053 52.8415 54.1445 175.382 -64.5712 138.2521 -59.0486 -178.8939 61.3003 -176.7312 63.4236 -56.3823 63.307 -56.5382 -176.3441 -178.8469 61.6302 -59.4788 60.5656 -58.9573 179.9337 -58.2965 -177.8194 61.0716 -127.6873 46.8442 -5.4034 173.2572 -179.0078 -0.3471 -19.6584 160.2082 153.9151 -26.2183 -174.2293 4.3885 174.8734 -5.2645 -179.8773 -60.0138 60.8413 178.4616 -62.3572 58.4867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00063 0.00160 0.00226 0.00282 0.00298 0.00317 0.00318 0.00343 0.00377 0.00459 0.00484 0.00740 0.01038 0.01323 0.01609 0.02088 0.02119 0.02410 0.02560 0.02695 0.03639 0.04084 0.04339 0.04579 0.04820 0.04982 0.05518 0.05872 0.06433 0.06448 0.06733 0.06951 0.07673 0.08205 0.08231 0.08386 0.08401 0.08833 0.09459 0.09664 0.09969 0.10282 0.10349 0.10582 0.10821 0.10864 0.10985 0.11104 0.11279 0.13271 0.13361 0.13466 0.13524 0.13802 0.13995 0.14415 0.15192 0.15789 0.16792 0.17307 0.18081 0.18213 0.18851 0.19058 0.19089 0.19240 0.19649 0.19983 0.20932 0.22553 0.22629 0.22691 0.22989 0.24331 0.24459 0.24717 0.24812 0.24941 0.25256 0.25976 0.26088 0.26403 0.26789 0.27216 0.27692 0.28286 0.28558 0.32878 0.33361 0.34342 0.34606 0.34646 0.34703 0.34709 0.34757 0.34810 0.35163 0.35353 0.35630 0.35704 0.35839 0.35965 0.36104 0.37174 0.38259 0.38821 0.38971 0.39464 0.39818 0.39908 0.40032 0.40225 0.40342 0.40609 0.40763 0.41295 0.42062 0.43209 0.44427 0.47412 0.52178 0.52967 0.54804 0.56519 0.56745 0.56868 0.87347 0.88985 1.68900 Angle between quadratic step and forces= 77.02 degrees. 1 2 0.00058443 0.00000015 0.00000007 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 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 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 3.03553 3.05246 3.05241 3.53793 2.67289 2.66989 2.66167 2.07137 2.07706 2.87230 6.99534 2.07659 2.07740 2.86540 2.07871 2.07834 2.86542 2.52363 2.51136 2.51474 2.52824 2.51011 2.51976 2.52459 2.51545 2.52103 2.29746 2.30583 2.30563 2.06044 2.77304 2.77707 2.29486 2.50255 2.29422 2.50015 2.68205 2.68422 2.06898 2.07725 2.07531 2.06891 2.07805 2.07723 1.74676 1.81101 1.98854 1.73859 2.08506 2.04683 2.15848 2.16985 2.15530 1.86400 1.95109 1.96274 1.88422 1.89159 1.90723 1.26077 1.88477 1.95857 1.90152 1.92276 1.90439 1.89121 1.94410 1.94662 1.87393 1.91135 1.89629 1.88976 1.90017 1.95123 1.94794 1.88898 1.88844 1.88522 1.94902 1.95707 1.90002 1.88316 1.87878 1.89347 1.95020 1.91118 1.95249 1.88820 1.87297 1.88648 1.83216 1.80478 1.81274 1.98663 2.01084 1.98604 2.00468 2.01489 2.25878 1.42640 2.11621 2.00138 2.16534 2.11069 2.00966 2.16284 2.03196 2.03155 1.84961 1.93425 1.92288 1.92793 1.92459 1.90430 1.85035 1.92140 1.93466 1.92342 1.92900 1.90472 1.03884 -0.75192 -2.99774 2.86593 -1.56767 0.68407 -1.81170 2.67448 0.39789 -0.94159 1.14545 -3.05946 1.11935 -3.07679 -0.99852 -3.06123 -0.97418 1.10409 -2.20613 -0.08360 2.01074 -2.86719 -0.80989 1.34318 -0.99824 1.14321 -3.07236 -0.99728 1.04788 3.10175 -1.23238 0.88362 2.97883 2.99424 -1.17295 0.92226 0.94500 3.06099 -1.12698 2.41296 -1.03059 -3.12229 1.06989 -3.08454 1.10695 -0.98406 1.10492 -0.98678 -3.07778 -3.12147 1.07565 -1.03810 1.05707 -1.02900 3.14044 -1.01747 -3.10353 1.06590 -2.22856 0.81759 -0.09431 3.02391 -3.12428 -0.00606 -0.34310 2.79616 2.68633 -0.45760 -3.04088 0.07659 3.05212 -0.09188 -3.13945 -1.04744 1.06188 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5.204595 4.141959 6.068291 4.989231 3.965203 4.410043 5.812760 4.378698 5.864634 6.839927 5.644614 5.038660 3.448637 5.023553 2.044169 0.000000 C11H16BF9O7P(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 0 456.8838897999997 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;36,37,28,30,31,32,34,33,35/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2)(4,5)(6,7)(8,9)/CRV:7.4,20.4;3.3,4.3,5.3,6.1,7.1/rA:45nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s30;s30;s31;s31;s33;s35;s36;s36;s36;s37;s37;s37;s26;s26;/rC:.0995,.1953,.4178;-.4164,-1.2572,-.0345;-.2156,1.0377,-.9239;1.7066,.087,.2971;-.2554,2.4486,-.9877;-.7609,2.7091,-1.9248;-.8354,2.8783,-.1589;.1044,-1.9642,-1.1432;-.7363,-2.2419,-1.7941;.8397,-1.3717,-1.706;2.5614,-.0569,1.4073;2.4281,.7656,2.1255;2.4031,-1.0186,1.9168;3.9861,-.022,.8892;1.1323,3.0685,-1.0034;.7858,-3.2248,-.6474;4.8235,-.1816,1.9171;4.2683,1.1346,.2986;4.2128,-.9976,.013;1.7414,2.9463,.1815;1.9159,2.518,-1.9239;1.0199,4.3705,-1.2677;1.7754,-2.9491,.2068;1.3013,-3.8871,-1.6805;-.0665,-4.0361,-.0189;-.6008,.7744,2.0546;-1.8068,.6839,1.93;-3.3345,.2656,-.9707;-3.0427,.5348,-1.9862;-3.2642,-1.1686,-.6683;-3.6172,1.3955,-.0745;-2.9988,-1.9819,-1.5302;-3.4828,-1.4773,.6008;-3.2002,2.5083,-.3226;-4.3453,1.1002,.99;-3.2995,-2.8379,.9605;-4.5401,2.1455,1.9317;-3.5244,-2.8998,2.0302;-3.9757,-3.4881,.3874;-2.2616,-3.1431,.7716;-5.1796,1.7295,2.7169;-3.5741,2.4579,2.3544;-5.0239,3.0123,1.4596;-.128,-.0121,2.8588;-.1741,1.9117,2.1692; 0.1735558 0.1264210 0.0873995 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= 510 510 510 510 510 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -2218.14058635111 -2218.14058635 1 0.7601 2.203971642843e+03 -1.267644604603e+04 4.534997973311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572312626 LenY= 1572042746 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. 0.7601 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13663 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 8.85D-14 1.00D-09 XBig12= 1.33D+02 3.28D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 8.85D-14 1.00D-09 XBig12= 1.89D+01 7.39D-01. 135 vectors produced by pass 2 Test12= 8.85D-14 1.00D-09 XBig12= 8.21D-01 2.46D-01. 135 vectors produced by pass 3 Test12= 8.85D-14 1.00D-09 XBig12= 1.57D-02 1.71D-02. 135 vectors produced by pass 4 Test12= 8.85D-14 1.00D-09 XBig12= 1.79D-04 1.31D-03. 135 vectors produced by pass 5 Test12= 8.85D-14 1.00D-09 XBig12= 1.54D-06 8.36D-05. 135 vectors produced by pass 6 Test12= 8.85D-14 1.00D-09 XBig12= 1.30D-08 7.66D-06. 69 vectors produced by pass 7 Test12= 8.85D-14 1.00D-09 XBig12= 1.05D-10 6.16D-07. 9 vectors produced by pass 8 Test12= 8.85D-14 1.00D-09 XBig12= 8.98D-13 6.19D-08. 3 vectors produced by pass 9 Test12= 8.85D-14 1.00D-09 XBig12= 8.45D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1026 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.793 -3.673 179.547 -7.659 3.742 159.931 165.357 0.341 192.492 -8.229 4.332 188.326 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 P O O O C H H C H H C H H C C C F F F F F F F F F B H C H C C O O O O C C H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 0.00025 0.00013 0.00948 0.00017 -0.00006 0.00001 0.00004 0.00071 0.00007 0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00078 0.00010 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00000 0.00003 0.00009 0.16419 -0.01216 -0.05349 -0.05253 0.04684 -0.00175 0.04752 0.00138 -0.00179 -0.00032 0.00003 0.00087 0.00121 0.00001 0.00089 0.00075 0.00003 0.00002 0.45047 -0.08098 -5.74894 -0.10562 -0.06452 0.05637 0.16524 0.79319 0.29416 0.20050 -0.00336 -0.00355 0.00578 -0.00734 0.87896 0.11446 0.00407 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0.000001190 -0.000000180 0.000000809 0.000001886 -0.000002396 0.000000630 0.000001117 -0.000001241 0.000000387 0.000002136 0.000000700 0.000005548 -0.000000355 0.000001004 0.000002031 -0.000000651 456.8838897999997 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;36,37,28,30,31,32,34,33,35/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2)(4,5)(6,7)(8,9)/CRV:7.4,20.4;3.3,4.3,5.3,6.1,7.1/rA:45nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s30;s30;s31;s31;s33;s35;s36;s36;s36;s37;s37;s37;s26;s26;/rC:-.8206,-2.038,1.3699;.28,-3.0739,.826;-2.0304,-2.3469,.3451;-.3297,-.6141,.7863;-3.37,-1.9477,.5505;-3.9847,-2.5316,-.1443;-3.7098,-2.1695,1.572;.7907,-3.0549,-.4928;.6623,-4.0588,-.921;.2879,-2.3072,-1.1226;.3121,.3664,1.5676;-.3044,.6588,2.4304;1.296,.0225,1.9188;.5204,1.5826,.6862;-3.5873,-.4719,.2588;2.2691,-2.7215,-.4436;1.1513,2.5246,1.3919;-.6331,2.0857,.2589;1.2634,1.2941,-.3795;-3.0109,.3045,1.1833;-3.1053,-.1202,-.9279;-4.8961,-.2172,.2759;2.4903,-1.5375,.1342;2.7561,-2.6771,-1.6816;2.9616,-3.6331,.2414;-1.1242,-2.1508,3.2139;-1.3878,-3.32,3.4179;-2.141,-5.4833,1.0356;-2.5749,-5.3449,.045;-.7106,-5.8109,1.0423;-3.0371,-5.193,2.1636;-.1048,-6.009,.0086;-.1559,-5.8403,2.2445;-4.0269,-4.5062,2.0135;-2.6807,-5.7323,3.3179;1.2503,-6.0279,2.2868;-3.4635,-5.378,4.449;1.5226,-6.0269,3.3472;1.5315,-6.9819,1.8187;1.7578,-5.2069,1.7628;-3.043,-5.9336,5.2935;-3.393,-4.2962,4.6332;-4.5176,-5.6494,4.2958;-.0627,-1.7932,3.6977;-2.0413,-1.3698,3.4074; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C11H16BF9O7P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.8838897999997 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;36,37,28,30,31,32,34,33,35/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2)(4,5)(6,7)(8,9)/CRV:7.4,20.4;3.3,4.3,5.3,6.1,7.1/rA:45nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s30;s30;s31;s31;s33;s35;s36;s36;s36;s37;s37;s37;s26;s26;/rC:-.8206,-2.038,1.3699;.28,-3.0739,.826;-2.0304,-2.3469,.3451;-.3297,-.6141,.7863;-3.37,-1.9477,.5505;-3.9847,-2.5316,-.1443;-3.7098,-2.1695,1.572;.7907,-3.0549,-.4928;.6623,-4.0588,-.921;.2879,-2.3072,-1.1226;.3121,.3664,1.5676;-.3044,.6588,2.4304;1.296,.0225,1.9188;.5204,1.5826,.6862;-3.5873,-.4719,.2588;2.2691,-2.7215,-.4436;1.1513,2.5246,1.3919;-.6331,2.0857,.2589;1.2634,1.2941,-.3795;-3.0109,.3045,1.1833;-3.1053,-.1202,-.9279;-4.8961,-.2172,.2759;2.4903,-1.5375,.1342;2.7561,-2.6771,-1.6816;2.9616,-3.6331,.2414;-1.1242,-2.1508,3.2139;-1.3878,-3.32,3.4179;-2.141,-5.4833,1.0356;-2.5749,-5.3449,.045;-.7106,-5.8109,1.0423;-3.0371,-5.193,2.1636;-.1048,-6.009,.0086;-.1559,-5.8403,2.2445;-4.0269,-4.5062,2.0135;-2.6807,-5.7323,3.3179;1.2503,-6.0279,2.2868;-3.4635,-5.378,4.449;1.5226,-6.0269,3.3472;1.5315,-6.9819,1.8187;1.7578,-5.2069,1.7628;-3.043,-5.9336,5.2935;-3.393,-4.2962,4.6332;-4.5176,-5.6494,4.2958;-.0627,-1.7932,3.6977;-2.0413,-1.3698,3.4074; chk=3fos_2COOMe_add2.chk Mem=12000MB 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_2COOMe_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1296 A 1134 A 1134 1769 1296 120 119 3719.3764706771 45 45 45 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 -0.0406271552 0.000000 1.606331 0.000000 1.615290 2.469392 0.000000 1.615265 2.534550 2.467740 0.000000 2.679353 3.829764 1.412846 3.328318 0.000000 3.542263 4.407204 2.023068 4.231026 1.096119 0.000000 2.899201 4.158491 2.087365 3.802840 1.099132 1.775524 0.000000 2.664644 1.414433 3.026936 2.974726 4.430184 4.816652 5.030151 0.000000 3.395703 2.041625 3.432834 3.970463 4.783506 4.952825 5.375877 1.098885 0.000000 2.741114 2.094045 2.744184 2.625180 4.038482 4.388952 4.823048 1.099311 1.802483 0.000000 2.665271 3.519524 3.787396 1.408495 4.466319 5.458170 4.754659 4.022445 5.089030 3.792831 0.000000 2.943433 4.104688 4.044963 2.079411 4.441360 5.509242 4.509150 4.851392 5.866990 4.665946 1.100005 0.000000 3.004498 3.437163 4.376697 2.081007 5.246463 6.218109 5.475639 3.942286 5.012249 3.961455 1.099808 1.796597 0.000000 3.921033 4.664802 4.697231 2.357573 5.255154 6.157230 5.723377 4.792656 5.867545 4.296001 1.516317 2.139152 2.134173 0.000000 3.367746 4.695567 2.438647 3.303115 1.519954 2.135985 2.149736 5.138485 5.684780 4.504868 4.197795 4.095353 5.181361 4.612678 0.000000 3.647255 2.385939 4.387301 3.564768 5.778155 6.263849 6.333628 1.516303 2.144277 2.134868 4.172549 5.129246 3.749335 4.781191 6.312821 0.000000 4.970531 5.694077 5.911899 3.522990 6.414941 7.369026 6.759928 5.900247 6.994931 5.514838 2.322191 2.584325 2.561042 1.335446 5.719898 5.669228 0.000000 4.274900 5.270437 4.648516 2.767565 4.883113 5.719750 5.412707 5.386915 6.389487 4.696225 2.358359 2.619043 3.276146 1.328953 3.907595 5.659160 2.158694 0.000000 4.301872 4.636763 4.962966 2.745549 5.730840 6.498691 6.366863 4.376059 5.413635 3.804270 2.357181 3.279756 2.626751 1.330744 5.201471 4.140114 2.159721 2.151943 0.000000 3.212393 4.729847 2.948574 2.861844 2.366860 3.279374 2.600091 5.342976 6.079373 4.797917 3.345701 3.000939 4.378264 3.788146 1.337884 6.299353 4.721797 3.111415 4.657291 0.000000 3.765330 4.822992 2.781088 3.299459 2.365554 2.683694 3.288612 4.897036 5.450456 4.041636 4.259466 4.441849 5.243577 4.318578 1.328291 5.990466 5.522188 3.519471 4.624511 2.155579 0.000000 4.595756 5.937584 3.571029 4.611890 2.323510 2.522558 2.626480 6.401796 6.861900 5.761727 5.397596 5.147056 6.410723 5.722341 1.333398 7.624221 6.732969 4.845301 6.375897 2.156258 2.159994 0.000000 3.569320 2.779372 4.597502 3.038156 5.889451 6.556819 6.395973 2.363150 3.288173 2.649974 3.228632 4.231611 2.654195 3.730971 6.171609 1.335957 4.458148 4.785282 3.128392 5.895481 5.869226 7.504787 0.000000 4.744832 3.546411 5.208432 4.457448 6.560823 6.915433 7.256177 2.327818 2.621367 2.557591 5.078751 6.115852 4.731060 5.361909 6.990503 1.331120 6.251370 6.159329 4.437810 7.096194 6.439099 8.272774 2.160250 0.000000 4.257093 2.800931 5.156060 4.499292 6.559367 7.043632 6.958431 2.363457 2.611297 3.281276 4.977425 5.820522 4.353315 5.775879 7.271947 1.334072 6.520584 6.754788 5.248474 7.215406 7.107374 8.568055 2.150656 2.157381 0.000000 1.872190 2.919858 3.014856 2.980900 3.489751 4.427714 3.062880 4.268942 4.891721 4.563234 3.333155 3.029802 3.501107 4.799178 4.197405 5.021675 5.509695 5.188562 5.520843 3.702919 5.020230 5.157233 4.788044 6.268945 5.265550 0.000000 2.481835 3.091904 3.286608 3.920040 3.746230 4.478258 3.181596 4.484427 4.855389 4.944669 4.461314 4.240225 4.541174 5.927793 4.788474 5.351855 6.686606 6.306394 6.537451 4.556884 5.663472 5.639765 5.385171 6.602320 5.394908 1.215765 0.000000 3.704764 3.422053 3.213396 5.201165 3.774434 3.674815 3.705454 4.102238 3.703545 4.543731 6.365585 6.560782 6.550336 7.558575 5.273453 5.409688 8.665596 7.756796 7.715259 5.854730 5.792117 5.991587 6.150747 6.264188 5.485453 4.109049 3.304948 0.000000 3.970929 3.730668 3.061736 5.288724 3.525422 3.152474 3.701773 4.106171 3.614794 4.334367 6.578190 6.847576 6.877765 7.614566 4.981595 5.530386 8.810618 7.683146 7.680370 5.779431 5.340906 5.633284 6.337275 6.206278 5.798377 4.727427 4.109285 1.090335 0.000000 3.788666 2.918751 3.771858 5.216994 4.715767 4.783472 4.747153 3.493723 2.968068 4.237913 6.283423 6.629348 6.230815 7.503705 6.115042 4.542129 8.548034 7.935775 7.509892 6.535248 6.480775 7.028099 5.415992 5.409136 4.343851 4.275832 3.508069 1.467428 2.165052 0.000000 3.936613 4.157287 3.524270 5.494864 3.639344 3.647956 3.153449 5.126455 4.948436 5.493912 6.517712 6.463947 6.785092 7.794069 5.120524 6.407957 8.814749 7.898590 8.188030 5.584358 5.941036 5.637145 6.930689 7.394404 6.489400 3.743994 2.793195 1.469564 2.173770 2.655485 0.000000 4.258427 3.070994 4.151132 5.455284 5.239210 5.212424 5.493808 3.127323 2.292622 3.890697 6.576520 7.096762 6.479974 7.647366 6.545947 4.080160 8.735750 8.115835 7.440261 7.048808 6.675187 7.521430 5.171596 4.705697 3.886108 5.118419 4.527688 2.340302 2.558050 1.214387 3.729336 0.000000 3.957776 3.139223 4.395995 5.428559 5.324668 5.595840 5.153344 4.018359 3.723362 4.900698 6.261052 6.503408 6.048663 7.614762 6.673581 4.778405 8.509207 8.184859 7.732939 6.858260 7.175132 7.613326 5.474502 5.822364 4.313058 3.935657 3.040777 2.351461 3.306786 1.324292 2.954127 2.242785 0.000000 4.097175 4.691643 3.381167 5.506758 3.019601 2.925302 2.399161 5.621226 5.549851 5.769691 6.539844 6.380320 6.989414 7.714519 4.421331 6.990208 8.754022 7.619141 8.207163 4.986533 5.360903 4.708534 7.404087 7.937877 7.262363 3.926166 3.216296 2.338324 2.585928 3.693686 1.214047 4.654119 4.100952 0.000000 4.571961 4.694958 4.552074 6.175167 4.738878 4.892060 4.098903 5.808741 5.652008 6.345295 7.015423 6.876117 7.133722 8.407216 6.152413 6.907606 9.304336 8.641336 8.865496 6.411685 7.050098 6.676658 7.380587 7.993080 6.760702 3.906525 2.738815 2.358449 3.297524 3.010961 1.323023 4.202761 2.745658 2.239868 0.000000 4.587843 3.435250 5.299268 5.835789 6.403863 6.748272 6.324575 4.095823 3.809554 5.137432 6.502670 6.866504 6.061732 7.811127 7.640909 4.407366 8.599716 8.572622 7.792286 7.711967 8.012865 8.693923 5.131771 5.407714 3.584242 4.639949 3.946074 3.655505 4.486001 2.332563 4.369663 2.650771 1.419277 5.498999 4.074731 0.000000 5.255587 5.696360 5.299321 6.777225 5.193606 5.428819 4.316486 6.922204 6.899243 7.385505 7.453644 7.106156 7.630216 8.858892 6.453121 7.991079 9.648477 9.015287 9.495999 6.569716 7.528900 6.789703 8.295516 9.141293 7.875908 4.172855 3.099545 3.662143 4.492911 4.401276 2.332192 5.603185 4.001726 2.647418 1.420427 5.226603 0.000000 5.031086 4.076811 5.931170 6.267973 6.956959 7.398555 6.738626 4.910614 4.778187 5.944709 6.745904 6.991189 6.219887 8.123406 8.155218 5.084572 8.780028 8.944230 8.218981 8.082217 8.636185 9.186096 5.604891 6.166986 4.176906 4.695466 3.975286 4.365917 5.306586 3.216615 4.784115 3.714172 2.017021 5.906677 4.213778 1.094857 5.147498 0.000000 5.493234 4.221793 6.028368 6.714016 7.139745 7.354381 7.119765 4.616558 4.099460 5.661272 7.453029 7.881885 7.009044 8.697969 8.427028 4.879792 9.523614 9.451966 8.567066 8.609793 8.725039 9.458001 5.779121 5.681779 3.968226 5.686678 4.948658 4.043040 4.763233 2.645949 4.918469 2.626839 2.081329 6.087939 4.642421 1.099233 5.868670 1.802360 0.000000 4.104230 2.758822 4.953788 5.138587 6.195706 6.615959 6.257554 3.264090 3.117873 4.346775 5.761126 6.253376 5.252099 6.984826 7.297434 3.362581 7.764125 7.820545 6.862702 7.311103 7.534234 8.448761 4.080926 4.388720 2.498113 4.444226 4.024247 3.975666 4.662877 2.641401 4.811666 2.681406 2.072543 5.832410 4.732331 1.098206 5.874259 1.799421 1.790178 0.000000 5.958894 6.259193 6.194762 7.481500 6.203968 6.483019 5.334962 7.514315 7.474176 8.087707 8.051649 7.691282 8.104913 9.508782 7.448069 8.452763 10.215391 9.770524 10.147179 7.470516 8.514985 7.828526 8.749922 9.637727 8.177379 4.723936 3.617740 4.375558 5.302112 4.850470 3.216294 6.047122 4.200007 3.709890 2.018520 5.242235 1.094819 4.964009 5.839435 6.003396 0.000000 4.729226 5.429491 4.903444 6.143300 4.709987 5.127225 3.740840 6.732053 6.881209 7.115782 6.698223 6.240466 6.928607 8.090329 5.813629 7.766143 8.813594 8.214638 8.835131 5.763223 6.960461 6.154896 7.903496 8.961597 7.752928 3.429957 2.539832 3.989922 4.777141 4.731167 2.651422 5.927264 4.309174 2.703454 2.073604 5.483112 1.099659 5.367740 6.275773 5.966512 1.799852 0.000000 5.938910 6.456733 5.718394 7.430296 5.389455 5.451519 4.492341 7.605304 7.521732 7.976362 8.182918 7.811792 8.462777 9.524303 6.630916 8.780312 10.362585 9.550826 10.172984 6.885315 7.736543 6.768366 9.128982 9.872749 8.743077 4.992602 3.999087 4.037883 4.683616 5.010413 2.635594 6.162913 4.823767 2.599258 2.082600 6.119475 1.099221 6.125932 6.671094 6.781780 1.802983 1.791617 0.000000 2.460340 3.162960 3.926657 3.152447 4.568078 5.539731 4.238115 4.458817 5.195300 4.860272 3.056466 2.770669 2.882229 4.561263 5.098549 4.842482 5.043171 5.215026 5.283267 4.406208 5.783869 6.128110 4.391126 6.137138 4.947472 1.220191 2.040941 5.002359 5.680557 4.859332 4.770755 5.602189 4.301134 5.090456 4.745057 4.652672 4.998122 4.534365 5.744114 4.325701 5.345223 4.269812 5.922408 0.000000 2.467438 3.867338 3.214452 3.220445 3.203331 4.212025 2.606128 5.106112 5.768510 5.179302 3.455222 2.843723 3.910539 4.762811 3.620829 5.936134 5.424170 4.882329 5.688420 2.947947 4.635635 4.391371 5.592710 7.115014 6.338403 1.220087 2.056802 4.749371 5.233758 5.204595 4.141959 6.068291 4.989231 3.965203 4.410043 5.812760 4.378698 5.864634 6.839927 5.644614 5.038660 3.448637 5.023553 2.044169 0.000000 C11H16BF9O7P(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 0 456.8838897999997 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;36,37,28,30,31,32,34,33,35/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2)(4,5)(6,7)(8,9)/CRV:7.4,20.4;3.3,4.3,5.3,6.1,7.1/rA:45nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s30;s30;s31;s31;s33;s35;s36;s36;s36;s37;s37;s37;s26;s26;/rC:.0995,.1953,.4178;-.4164,-1.2572,-.0345;-.2156,1.0377,-.9239;1.7066,.087,.2971;-.2554,2.4486,-.9877;-.7609,2.7091,-1.9248;-.8354,2.8783,-.1589;.1044,-1.9642,-1.1432;-.7363,-2.2419,-1.7941;.8397,-1.3717,-1.706;2.5614,-.0569,1.4073;2.4281,.7656,2.1255;2.4031,-1.0186,1.9168;3.9861,-.022,.8892;1.1323,3.0685,-1.0034;.7858,-3.2248,-.6474;4.8235,-.1816,1.9171;4.2683,1.1346,.2986;4.2128,-.9976,.013;1.7414,2.9463,.1815;1.9159,2.518,-1.9239;1.0199,4.3705,-1.2677;1.7754,-2.9491,.2068;1.3013,-3.8871,-1.6805;-.0665,-4.0361,-.0189;-.6008,.7744,2.0546;-1.8068,.6839,1.93;-3.3345,.2656,-.9707;-3.0427,.5348,-1.9862;-3.2642,-1.1686,-.6683;-3.6172,1.3955,-.0745;-2.9988,-1.9819,-1.5302;-3.4828,-1.4773,.6008;-3.2002,2.5083,-.3226;-4.3453,1.1002,.99;-3.2995,-2.8379,.9605;-4.5401,2.1455,1.9317;-3.5244,-2.8998,2.0302;-3.9757,-3.4881,.3874;-2.2616,-3.1431,.7716;-5.1796,1.7295,2.7169;-3.5741,2.4579,2.3544;-5.0239,3.0123,1.4596;-.128,-.0121,2.8588;-.1741,1.9117,2.1692; 0.1735558 0.1264210 0.0873995 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= 1264 1264 1264 1264 1264 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -2219.48809255973 -2219.73251373781 -0.244421178077 -2220.48391723435 -0.751403496543 -2220.48593876350 -0.002021529148 -2220.48597213299 -0.000033369493 -2220.48601750782 -0.000045374831 -2220.48601913451 -0.000001626689 -2220.48601960493 -0.000000470417 -2220.48601971872 -0.000000113791 -2220.48601977791 -0.000000059188 -2220.48601980620 -0.000000028295 -2220.48601981232 -0.000000006120 -2220.48601981337 -0.000000001052 -2220.48601981345 -0.000000000074 -2220.48601981 14 0.7598 2.212483170073e+03 -1.268914089059e+04 4.536835857184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569477292 LenY= 1567796380 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. 0.7598 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 P O O O C H H C H H C H H C C C F F F F F F F F F B H C H C C O O O O C C H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 0.00028 -0.00016 0.00641 0.00018 -0.00005 0.00001 0.00005 0.00044 0.00006 0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00061 0.00008 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00001 0.00003 0.00013 0.05600 -0.01202 -0.03700 -0.03671 0.01391 -0.00462 0.01532 -0.00124 -0.00146 -0.00030 0.00001 0.00104 0.00136 0.00001 0.00106 0.00085 0.00003 0.00003 0.50632 0.09821 -3.88382 -0.10754 -0.05909 0.03364 0.22079 0.49402 0.27681 0.18376 -0.00595 -0.00333 0.00611 -0.00575 0.68810 0.09107 0.00335 -0.00137 -0.00074 -0.08637 -0.01168 0.11053 0.01066 -0.00987 0.02109 0.04517 0.59056 62.95077 -53.73845 -41.59985 -41.26709 -8.43508 2.80189 -9.28408 0.75254 -1.63726 -0.33567 0.06305 4.62889 6.08101 0.02765 4.73974 3.81111 0.15644 0.11704 0.18067 0.03504 -1.38584 -0.03837 -0.02109 0.01200 0.07878 0.17628 0.09877 0.06557 -0.00212 -0.00119 0.00218 -0.00205 0.24553 0.03250 0.00120 -0.00049 -0.00026 -0.03082 -0.00417 0.03944 0.00380 -0.00352 0.00753 0.01612 0.21073 22.46240 -19.17521 -14.84386 -14.72512 -3.00985 0.99978 -3.31279 0.26852 -0.58422 -0.11978 0.02250 1.65170 2.16986 0.00987 1.69126 1.35990 0.05582 0.04176 0.16889 0.03276 -1.29550 -0.03587 -0.01971 0.01122 0.07365 0.16479 0.09234 0.06130 -0.00199 -0.00111 0.00204 -0.00192 0.22953 0.03038 0.00112 -0.00046 -0.00025 -0.02881 -0.00389 0.03687 0.00355 -0.00329 0.00704 0.01507 0.19699 20.99812 -17.92522 -13.87622 -13.76522 -2.81364 0.93461 -3.09684 0.25102 -0.54613 -0.11197 0.02103 1.54403 2.02841 0.00922 1.58101 1.27125 0.05218 0.03904 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 0.004849 0.007426 0.034547 0.001735 0.002865 0.001238 0.002981 0.003908 0.004196 0.002384 0.000863 0.000671 0.000661 0.000617 0.001733 0.000766 0.000381 0.000599 0.000604 0.000963 0.001360 0.000543 0.000567 0.000483 0.000152 0.000542 -0.001713 0.864806 -0.003024 -0.055137 -0.033632 0.507855 0.088034 0.371706 0.048501 0.000595 -0.001266 -0.001695 -0.002244 -0.001624 -0.000723 -0.001875 -0.000840 0.000147 0.000415 -0.003005 -0.003030 -0.016132 -0.000998 -0.000233 0.000576 0.000468 -0.001249 -0.000710 -0.000915 -0.000560 -0.000493 -0.000440 -0.000328 -0.000338 0.000322 -0.000223 -0.000296 -0.000288 -0.000244 -0.000507 0.000380 -0.000237 0.000215 0.000659 -0.001936 -0.003126 -0.482298 -0.051790 0.041056 0.033733 -0.276381 -0.042209 -0.129956 -0.050187 -0.000264 -0.003217 0.000601 0.002783 0.001678 -0.001298 -0.000951 0.000711 -0.001006 -0.000878 -0.001844 -0.004397 -0.018415 -0.000738 -0.002633 -0.001814 -0.003448 -0.002659 -0.003486 -0.001469 -0.000303 -0.000178 -0.000221 -0.000288 -0.001396 -0.001088 -0.000158 -0.000303 -0.000316 -0.000719 -0.000852 -0.000922 -0.000330 -0.000698 -0.000810 0.001394 0.004839 -0.382508 0.054814 0.014081 -0.000101 -0.231474 -0.045826 -0.241750 0.001686 -0.000331 0.004483 0.001094 -0.000539 -0.000055 0.002021 0.002826 0.000129 0.000859 0.000462 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 -0.000336 -0.007190 0.010253 -0.000274 0.003299 0.003242 0.003799 -0.001956 -0.003399 -0.001207 -0.000090 0.000083 -0.000253 -0.000038 0.001672 -0.001384 -0.000031 0.000101 -0.000146 0.000798 0.000598 0.001354 -0.000844 -0.000818 -0.001347 0.000412 0.000380 0.140103 0.011556 -0.012055 0.002536 0.036811 0.032413 -0.293628 0.003410 0.000535 -0.000483 0.000205 0.001386 -0.001753 -0.000427 0.000104 -0.001884 -0.000143 0.000749 0.002275 0.006394 0.000692 0.000889 -0.001143 -0.002175 0.000971 0.000885 -0.001439 -0.000787 0.000625 0.000652 0.000615 0.000247 -0.000016 0.000213 0.000214 0.000146 0.000118 0.000282 -0.000372 -0.000111 0.000496 -0.000172 0.000434 0.003153 0.003964 0.386864 -0.013105 -0.014847 -0.033572 0.188758 0.032163 0.171908 0.053985 0.000575 0.000423 -0.000236 -0.000711 0.000676 -0.001844 -0.000559 -0.002376 0.001631 0.001857 0.000303 -0.002776 0.000439 -0.000119 -0.000048 -0.001623 0.001286 0.000473 0.001368 0.000241 -0.000038 0.000056 -0.000124 -0.000005 0.000009 -0.000211 -0.000009 0.000018 -0.000013 0.000168 -0.000158 -0.000058 -0.000397 0.000144 -0.000413 0.000511 0.000947 0.038937 -0.027524 -0.002218 0.013729 0.014401 -0.001086 -0.084465 0.011023 -0.002888 0.001910 -0.002463 -0.002101 -0.002592 0.001116 0.002319 0.002066 -0.000176 0.000812 0.1668 0.8701 -0.4638 -0.2421 0.4921 0.8362 0.9558 -0.0272 0.2927 -0.0032 -0.0023 0.0056 -0.698 -0.502 1.201 -0.249 -0.179 0.428 -0.233 -0.168 0.401 1 P 31 -0.5097 -0.3442 0.7885 0.2056 0.8412 0.5001 0.8354 -0.417 0.358 -0.0073 -0.0064 0.0138 0.53 0.466 -0.995 0.189 0.166 -0.355 0.177 0.155 -0.332 2 O 17 0.089 -0.5191 0.8501 -0.1697 0.8331 0.5265 0.9815 0.1911 0.0139 -0.0186 -0.0179 0.0366 1.347 1.298 -2.645 0.481 0.463 -0.944 0.449 0.433 -0.882 3 O 17 -0.1461 0.7186 0.6799 0.2861 0.6885 -0.6664 0.947 -0.0972 0.3062 -0.0011 -0.001 0.0021 0.076 0.072 -0.148 0.027 0.026 -0.053 0.025 0.024 -0.05 4 O 17 0.3887 -0.4259 0.817 -0.3731 0.738 0.5622 0.8424 0.5234 -0.128 -0.0032 -0.0019 0.0051 -0.423 -0.26 0.683 -0.151 -0.093 0.244 -0.141 -0.087 0.228 5 C 13 0.4922 -0.0525 0.8689 -0.5167 0.7857 0.3402 0.7005 0.6164 -0.3596 -0.0029 -0.0023 0.0052 -1.573 -1.205 2.778 -0.561 -0.43 0.991 -0.525 -0.402 0.927 6 H 1 0.0444 -0.3215 0.9459 -0.6058 0.7442 0.2814 0.7944 0.5855 0.1617 -0.0038 -0.0021 0.006 -2.049 -1.141 3.19 -0.731 -0.407 1.138 -0.683 -0.381 1.064 7 H 1 -0.2338 -0.4544 0.8596 0.221 0.8361 0.5021 0.9468 -0.3073 0.0951 -0.0031 -0.0015 0.0046 -0.423 -0.199 0.621 -0.151 -0.071 0.222 -0.141 -0.066 0.207 8 C 13 0.0089 -0.3715 0.9284 0.4963 0.8076 0.3185 0.8681 -0.4579 -0.1915 -0.004 -0.0023 0.0063 -2.159 -1.205 3.364 -0.77 -0.43 1.201 -0.72 -0.402 1.122 9 H 1 0.1892 -0.0119 0.9819 0.3014 0.9524 -0.0466 0.9345 -0.3048 -0.1838 -0.0016 -0.0013 0.0029 -0.866 -0.698 1.564 -0.309 -0.249 0.558 -0.289 -0.233 0.522 10 H 1 -0.4018 -0.1121 0.9088 0.0073 0.9921 0.1256 0.9157 -0.0571 0.3978 -6.0E-4 -6.0E-4 0.0011 -0.077 -0.076 0.153 -0.028 -0.027 0.055 -0.026 -0.025 0.051 11 C 13 -0.4459 -0.2581 0.8571 -0.179 0.9639 0.1972 0.877 0.0654 0.476 -5.0E-4 -5.0E-4 0.001 -0.285 -0.265 0.55 -0.102 -0.095 0.196 -0.095 -0.088 0.184 12 H 1 -0.4726 -0.1123 0.8741 0.1141 0.9757 0.187 0.8739 -0.1881 0.4483 -5.0E-4 -5.0E-4 0.001 -0.287 -0.263 0.55 -0.102 -0.094 0.196 -0.096 -0.088 0.183 13 H 1 -0.2499 -0.1805 0.9513 -0.009 0.9829 0.1841 0.9682 -0.0374 0.2473 -4.0E-4 -3.0E-4 7.0E-4 -0.047 -0.044 0.091 -0.017 -0.016 0.033 -0.016 -0.015 0.03 14 C 13 0.0591 -0.1013 0.9931 -0.483 0.8677 0.1173 0.8736 0.4866 -0.0023 -0.0014 -0.0013 0.0027 -0.188 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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) GINC-NODO01 CECILIA 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2220.4860198 S2=0.759776 S2-1=0. 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