Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 67 68 363 (5D, 7F) def2SVP 120 120 120 C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 220.9329999999999 0 2 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6058,1.6338,-.026;1.5767,.1852,.2825;.5603,-.2333,-.289;2.6471,-.6847,-.2611;2.0374,2.1616,-1.0234;3.322,-.4929,-1.2443;2.7232,-1.8168,.4586;.9792,2.3247,.9432;3.6313,-2.8055,-.0033;4.6619,-2.4231,-.0011;3.5448,-3.6494,.6894;3.3749,-3.1283,-1.0225;.8424,3.7231,.7418;1.8271,4.2096,.6937;.2962,3.9352,-.1884;.2798,4.1034,1.6012;-2.0855,-.6658,-.2163;-2.1249,-1.8191,.7471;-3.0158,-1.6947,1.3786;-3.2974,-.7445,-1.1086;-3.1702,.0294,-1.8747;-3.2239,-1.7121,-1.6242;-2.0593,.6202,.5617;-1.1191,.6301,1.1246;-2.877,.581,1.2974;-.9014,-1.9909,1.6281;-.7463,-1.1403,2.3062;-1.062,-2.8795,2.2549;.0138,-2.149,1.0429;-4.6529,-.6017,-.4348;-5.4232,-.6686,-1.2157;-4.856,-1.3982,.2934;-4.7761,.3703,.0632;-2.153,1.8894,-.2629;-3.1145,1.9881,-.7858;-2.0626,2.7442,.4213;-1.344,1.9571,-1.0021;-.8152,-.7971,-1.1757;-.5641,-1.9587,-1.4343;-.8225,.0194,-2.0741;-2.2721,-2.7193,.1354;1.385,-.0113,1.3416; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=TS2.log chk=TS2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest 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=1,70=2101,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 12.0000000 12.0000000 1.0078250 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 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 2 2 2 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.4813 1.2082 1.3452 1.2388 1.4826 1.0941 1.7309 1.2079 1.3437 1.4196 1.4194 1.0993 1.0952 1.0994 1.0994 1.0994 1.0953 1.5033 1.507 1.5033 1.5973 1.0991 1.5175 1.0983 1.0965 1.0988 1.5204 1.0958 1.1006 1.5164 1.0988 1.0991 1.0977 1.0989 1.0983 1.0991 1.099 1.0987 1.098 1.2163 1.214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 5 8 8 3 4 42 4 42 42 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 38 23 38 38 19 26 41 26 41 41 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 17 39 40 39 40 40 127.3145 110.0655 122.4659 104.5027 118.8985 112.3753 102.9998 104.013 112.0861 127.4947 109.8126 122.554 116.6657 116.6591 110.9012 106.2835 110.9076 109.9295 108.8222 109.9781 110.8437 110.9764 106.2722 108.8219 109.9249 109.9827 108.5589 108.9694 110.045 111.4167 106.2393 111.5488 107.6187 115.9629 105.9866 109.441 107.7037 109.7923 106.4715 105.6641 116.723 106.6093 110.2901 110.5097 106.769 107.6069 115.6867 107.1242 108.9539 110.326 112.6071 107.744 112.2722 107.1306 108.8353 108.0194 107.7189 112.9893 112.5721 107.2992 107.2962 108.6747 112.8329 107.9064 111.8495 107.363 108.588 108.1 107.3101 104.8271 99.4886 111.7377 112.6081 119.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 2 2 3 3 38 38 11 11 -1 -2 180.1952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.607 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 5 8 8 8 2 5 1 1 1 4 4 4 42 42 42 1 1 3 3 42 42 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 38 38 38 38 38 38 38 38 38 4 4 4 4 4 4 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 3 4 42 3 4 42 13 13 17 39 40 17 39 40 17 39 40 6 7 6 7 6 7 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 -83.1473 30.9435 164.7072 92.3864 -153.5229 -19.7591 -175.7215 0.0687 -89.0555 151.4541 28.2978 146.8696 27.3793 -95.7771 29.4561 -90.0342 146.8094 -24.922 159.3138 89.976 -85.7881 -158.8089 25.4269 175.0705 -0.9427 61.447 -179.1024 -59.5897 -62.8476 58.1963 177.7456 -63.5728 173.5355 51.4438 57.9409 -64.9508 172.9575 -179.4542 57.6541 -64.4376 -172.9231 -59.814 63.4548 67.0758 -179.8151 -56.5463 -54.6044 58.5048 -178.2265 64.2385 -50.4864 -174.3375 -176.0031 69.272 -54.5791 -57.4576 -172.1825 63.9664 -79.7513 34.6311 171.7775 162.9161 -82.7016 54.4448 41.3202 155.7026 -67.151 63.4958 -178.5836 -59.7656 -58.4339 59.4867 178.3047 -176.4518 -58.5312 60.2868 179.3172 -62.346 61.2294 57.6774 176.0142 -60.4105 -59.9476 58.3892 -178.0354 64.8568 -176.6976 -57.9259 -174.8988 -56.4532 62.3185 -57.5625 60.8831 179.6547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 380 A 363 A 600 380 1348.5411658144 42 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 2 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00378 0.00071 0.00099 0.00169 0.00213 0.00262 0.00314 0.00317 0.00344 0.00435 0.00549 0.00676 0.00974 0.01843 0.01965 0.02324 0.02398 0.02718 0.03087 0.03519 0.03783 0.03804 0.03829 0.03877 0.03963 0.04073 0.04253 0.04280 0.04317 0.04331 0.04537 0.04573 0.04598 0.04723 0.04770 0.05167 0.05320 0.05853 0.06104 0.07187 0.07679 0.07840 0.07987 0.08138 0.08155 0.08251 0.08371 0.08377 0.11207 0.11684 0.12002 0.12133 0.12182 0.12253 0.12305 0.13023 0.13112 0.13398 0.14149 0.14395 0.14536 0.14822 0.16053 0.16108 0.16307 0.17898 0.18343 0.18804 0.18848 0.18884 0.18978 0.19619 0.20665 0.22735 0.23112 0.23833 0.25310 0.25630 0.25730 0.25823 0.26134 0.27326 0.28742 0.29199 0.30021 0.31036 0.31456 0.33913 0.34368 0.34492 0.34516 0.34605 0.34611 0.34629 0.34652 0.34739 0.34781 0.34825 0.34890 0.34913 0.34980 0.35017 0.35087 0.35271 0.35382 0.35643 0.35699 0.35872 0.36069 0.37460 0.37792 0.38811 0.39063 0.39876 0.40729 0.41522 0.47832 0.48817 0.89521 0.91089 2.588267726e-09 0.00000000e+00 Linear search 1 2 0.00041261 0.00000007 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.79981 2.28297 2.54185 2.33619 2.80229 2.06771 3.28256 2.28251 2.53895 2.68281 2.68241 2.07730 2.06966 2.07759 2.07749 2.07755 2.06987 2.84074 2.84788 2.84075 3.01853 2.07698 2.86766 2.07552 2.07203 2.07646 2.87313 2.07070 2.07983 2.86564 2.07638 2.07708 2.07443 2.07672 2.07544 2.07692 2.07672 2.07618 2.07488 2.29852 2.29420 2.22188 1.92103 2.13758 1.82431 2.07466 1.96082 1.79869 1.81619 1.95557 2.22526 1.91641 2.13911 2.03626 2.03611 1.93555 1.85498 1.93567 1.91866 1.89935 1.91949 1.93454 1.93684 1.85479 1.89934 1.91859 1.91959 1.89470 1.90182 1.92051 1.94453 1.85443 1.94696 1.87834 2.02390 1.84980 1.91011 1.87978 1.91624 1.85826 1.84416 2.03727 1.86067 1.92491 1.92875 1.86348 1.87810 2.01916 1.86963 1.90160 1.92553 1.96537 1.88051 1.95948 1.86978 1.89950 1.88535 1.88006 1.97204 1.96477 1.87272 1.87267 1.89671 1.96934 1.88332 1.95211 1.87383 1.89523 1.88670 1.87248 1.83013 1.73534 1.95028 1.96554 2.07908 3.14597 3.20335 -1.45032 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2.06966 2.07759 2.07749 2.07755 2.06987 2.84074 2.84788 2.84075 3.01853 2.07698 2.86766 2.07552 2.07203 2.07646 2.87313 2.07070 2.07983 2.86564 2.07638 2.07708 2.07443 2.07672 2.07544 2.07691 2.07672 2.07618 2.07488 2.29852 2.29420 2.22190 1.92101 2.13758 1.82435 2.07465 1.96077 1.79867 1.81627 1.95556 2.22524 1.91641 2.13913 2.03626 2.03610 1.93554 1.85498 1.93567 1.91867 1.89935 1.91950 1.93454 1.93684 1.85479 1.89935 1.91860 1.91959 1.89469 1.90181 1.92050 1.94452 1.85444 1.94697 1.87835 2.02391 1.84980 1.91010 1.87978 1.91623 1.85826 1.84416 2.03728 1.86067 1.92491 1.92875 1.86349 1.87810 2.01916 1.86964 1.90158 1.92554 1.96538 1.88051 1.95947 1.86977 1.89950 1.88535 1.88006 1.97204 1.96477 1.87272 1.87267 1.89671 1.96935 1.88332 1.95211 1.87382 1.89523 1.88670 1.87240 1.83015 1.73533 1.95028 1.96556 2.07910 3.14584 3.20336 -1.45064 0.54190 2.87419 1.61293 -2.67772 -0.34543 -3.06659 0.00144 -1.55414 2.64348 0.49347 2.56329 0.47773 -1.67228 0.51393 -1.57164 2.56154 -0.43350 2.78175 1.57284 -1.49510 -2.76802 0.44723 3.05580 -0.01646 1.07224 -3.12614 -1.04025 -1.09703 1.01557 3.10210 -1.10894 3.02936 0.89848 1.01174 -1.13315 3.01917 -3.13163 1.00667 -1.12420 -3.01758 -1.04349 1.10798 1.17132 -3.13777 -0.98631 -0.95259 1.02150 -3.11022 1.12094 -0.88136 -3.04298 -3.07217 1.20872 -0.95291 -1.00289 -3.00518 1.11638 -1.39223 0.60455 2.99924 2.84308 -1.44332 0.95137 0.72074 2.71752 -1.17098 1.10878 -3.11629 -1.04247 -1.01934 1.03878 3.11260 -3.07913 -1.02102 1.05281 3.13021 -1.08760 1.06918 1.00718 3.07255 -1.05385 -1.04573 1.01964 -3.10676 1.13166 -3.08426 -1.01132 -3.05283 -0.98556 1.08738 -1.00499 1.06228 3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001680 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.147444e-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 1 1 1 2 2 2 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.4816 1.2081 1.3451 1.2363 1.4829 1.0942 1.7371 1.2079 1.3436 1.4197 1.4195 1.0993 1.0952 1.0994 1.0994 1.0994 1.0953 1.5033 1.507 1.5033 1.5973 1.0991 1.5175 1.0983 1.0965 1.0988 1.5204 1.0958 1.1006 1.5164 1.0988 1.0991 1.0977 1.099 1.0983 1.0991 1.099 1.0987 1.098 1.2163 1.214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 5 8 8 3 4 42 4 42 42 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 38 23 38 38 19 26 41 26 41 41 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 17 39 40 39 40 40 127.3043 110.0669 122.4741 104.5251 118.8694 112.3469 103.0576 104.0603 112.0458 127.4981 109.8022 122.5622 116.6692 116.6602 110.8988 106.2827 110.9057 109.9313 108.8247 109.9788 110.8408 110.973 106.2719 108.8244 109.9273 109.9844 108.5581 108.9662 110.037 111.4131 106.2512 111.5525 107.6212 115.9612 105.9858 109.441 107.7035 109.7926 106.4702 105.6627 116.7271 106.6087 110.2894 110.5093 106.7696 107.6072 115.6892 107.122 108.9535 110.325 112.6072 107.7455 112.2698 107.1303 108.8334 108.0226 107.7195 112.9894 112.5728 107.299 107.2961 108.6736 112.8346 107.9064 111.8478 107.3623 108.5884 108.1002 107.285 104.8589 99.4274 111.7426 112.6171 119.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 2 3 38 11 -1 180.2507 -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 D88 D89 D90 D91 D92 D93 5 5 5 8 8 8 2 5 1 1 1 4 4 4 42 42 42 1 1 3 3 42 42 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 38 38 38 38 38 38 38 38 38 4 4 4 4 4 4 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 3 4 42 3 4 42 13 13 17 39 40 17 39 40 17 39 40 6 7 6 7 6 7 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 -83.0974 31.0668 164.7021 92.4298 -153.406 -19.7707 -175.7026 0.0806 -89.0635 151.44 28.2551 146.8475 27.351 -95.8339 29.4263 -90.0701 146.7449 -24.8054 159.4113 90.1472 -85.6362 -158.5692 25.6474 175.0868 -0.9443 61.4321 -179.1168 -59.6048 -62.8547 58.1881 177.7376 -63.5351 173.5723 51.482 57.9718 -64.9208 172.9889 -179.4258 57.6815 -64.4088 -172.8985 -59.7912 63.4786 67.1072 -179.7856 -56.5157 -54.5831 58.5241 -178.206 64.2324 -50.4903 -174.3421 -176.0146 69.2627 -54.5891 -57.454 -172.1767 63.9715 -79.7686 34.6399 171.8419 162.8972 -82.6943 54.5076 41.2959 155.7044 -67.0936 63.5272 -178.5514 -59.7299 -58.4046 59.5167 178.3383 -176.4224 -58.501 60.3205 179.3411 -62.3219 61.2526 57.7006 176.0376 -60.388 -59.9229 58.4141 -178.0114 64.8481 -176.7061 -57.9352 -174.9054 -56.4596 62.3113 -57.5726 60.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0384722750 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9329999999999 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0.5117970 0.2989170 0.2184062 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= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. 1 0.7551 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 12706 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= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 3.99D-14 1.00D-09 XBig12= 2.54D-01 9.52D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.99D-14 1.00D-09 XBig12= 3.51D-02 4.34D-02. 123 vectors produced by pass 2 Test12= 3.99D-14 1.00D-09 XBig12= 1.18D-03 7.03D-03. 123 vectors produced by pass 3 Test12= 3.99D-14 1.00D-09 XBig12= 1.85D-05 4.75D-04. 123 vectors produced by pass 4 Test12= 3.99D-14 1.00D-09 XBig12= 2.40D-07 5.67D-05. 123 vectors produced by pass 5 Test12= 3.99D-14 1.00D-09 XBig12= 2.07D-09 3.66D-06. 119 vectors produced by pass 6 Test12= 3.99D-14 1.00D-09 XBig12= 1.85D-11 3.16D-07. 48 vectors produced by pass 7 Test12= 3.99D-14 1.00D-09 XBig12= 1.45D-13 2.55D-08. 8 vectors produced by pass 8 Test12= 3.99D-14 1.00D-09 XBig12= 1.32D-15 2.18D-09. 1 vectors produced by pass 9 Test12= 3.99D-14 1.00D-09 XBig12= 3.62D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 914 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 169.469 4.074 166.219 -4.164 -2.702 163.849 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 -0.01079 0.16708 -0.00657 -0.01140 0.01023 0.01053 0.00002 0.00152 -0.00055 0.00024 -0.00000 0.00024 -0.00066 0.00028 0.00025 -0.00000 -0.01482 0.00177 -0.00018 0.03969 0.00045 0.00031 0.01485 0.00012 0.00053 0.00284 -0.00003 0.00033 0.00044 0.01328 0.00018 -0.00014 -0.00013 0.00050 0.00004 0.00000 0.00000 0.16640 -0.00449 -0.00362 -0.00008 -0.00377 -12.12711 187.82629 -29.38792 -12.81954 -6.20168 -6.38152 -0.01399 -0.92009 -0.61643 1.07645 -0.02144 1.07828 -0.73913 1.25129 1.12635 -0.01442 -4.78870 1.99474 -0.81989 44.61610 2.03064 1.38672 16.69694 0.52126 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-0.0015 0.0036 -1.075 -0.819 1.894 -0.384 -0.292 0.676 -0.359 -0.273 0.632 36 H 1 -0.3494 -0.0601 0.935 0.8526 0.3934 0.3439 -0.3885 0.9174 -0.0862 -0.0054 -0.0038 0.0092 -2.888 -2.01 4.899 -1.031 -0.717 1.748 -0.963 -0.671 1.634 37 H 1 -0.6691 0.1164 0.734 -0.1394 0.9505 -0.2777 0.73 0.2882 0.6197 -0.1898 -0.1825 0.3724 -32.504 -31.254 63.758 -11.598 -11.152 22.75 -10.842 -10.425 21.267 38 B 11 -0.5556 -0.2889 0.7796 0.8313 -0.1789 0.5262 -0.0126 0.9405 0.3396 -0.0333 -0.0012 0.0345 -17.781 -0.624 18.406 -6.345 -0.223 6.568 -5.931 -0.208 6.139 39 H 1 0.6677 -0.5467 -0.5053 0.7284 0.6198 0.2919 0.1536 -0.563 0.812 -0.0334 -4.0E-4 0.0338 -17.815 -0.23 18.044 -6.357 -0.082 6.439 -5.942 -0.077 6.019 40 H 1 -0.5852 0.7123 0.3875 0.563 0.0129 0.8264 0.5837 0.7018 -0.4085 -0.0043 -0.0034 0.0077 -2.29 -1.822 4.112 -0.817 -0.65 1.467 -0.764 -0.608 1.372 41 H 1 -3.89613428e+00 -6.62023963e-01 2.55327466e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 1 1 0.000003819 -0.000005047 -0.000004170 -0.000012701 -0.000009207 -0.000011474 -0.000046864 -0.000013084 -0.000026647 0.000003108 0.000005628 0.000005802 -0.000003808 -0.000000939 0.000005801 -0.000000602 -0.000002836 -0.000003862 -0.000001033 -0.000003016 0.000002229 0.000001551 0.000003947 -0.000002154 -0.000002306 -0.000001747 0.000003198 -0.000000633 -0.000000617 0.000002108 -0.000000473 -0.000001296 0.000003147 0.000000183 -0.000001978 0.000001674 0.000001188 0.000000841 -0.000000694 0.000001277 -0.000000675 -0.000003754 0.000000834 -0.000000772 -0.000003669 0.000000336 0.000001522 -0.000004841 0.000001399 0.000001511 -0.000001188 -0.000001773 0.000001147 0.000001268 -0.000001255 0.000001866 0.000000361 -0.000000048 -0.000002042 0.000000489 -0.000000313 -0.000000490 -0.000000132 -0.000000841 -0.000000411 0.000000673 0.000000318 0.000001812 0.000003453 0.000000717 0.000000154 0.000000794 0.000000448 0.000000420 -0.000000984 0.000000130 0.000002744 0.000000617 -0.000000017 0.000002659 0.000000648 -0.000001267 0.000002180 0.000002702 0.000000770 0.000000052 0.000000685 0.000000619 0.000002541 0.000000525 -0.000000625 0.000000107 -0.000000553 -0.000000024 0.000000941 0.000000780 -0.000000211 0.000000023 -0.000000970 0.000001287 -0.000002790 -0.000001242 -0.000000534 0.000001784 -0.000001867 0.000001016 -0.000000357 -0.000003618 -0.000003169 -0.000000105 -0.000003107 0.000061446 0.000017048 0.000034307 -0.000003029 -0.000001500 0.000000212 0.000000172 -0.000001962 0.000001591 -0.000000667 0.000000404 0.000002217 0.000001573 0.000001540 -0.000000355 0.000061446 0.000008547 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) open 1 1 1 -813.859358978877 -813.859379727607 -0.000020748730 -813.859381407028 -0.000001679421 -813.859381602274 -0.000000195246 -813.859381678580 -0.000000076306 -813.859381696071 -0.000000017490 -813.859381702612 -0.000000006542 -813.859381703265 -0.000000000653 -813.859381703397 -0.000000000132 -813.859381703411 -0.000000000014 -813.859381703 10 0.7551 8.054189870809e+02 -4.591218715898e+03 1.623637914019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424826 LenY= 3145279985 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. 0.7551 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 -0.01063 0.16584 -0.00674 -0.01126 0.01005 0.01040 -0.00000 0.00152 -0.00054 0.00024 -0.00000 0.00024 -0.00065 0.00028 0.00025 -0.00000 -0.01497 0.00180 -0.00018 0.03995 0.00046 0.00031 0.01496 0.00012 0.00054 0.00291 -0.00003 0.00033 0.00044 0.01336 0.00018 -0.00014 -0.00013 0.00050 0.00004 0.00000 0.00000 0.16683 -0.00453 -0.00365 -0.00009 -0.00372 -11.95559 186.43133 -30.12534 -12.66171 -6.09374 -6.30374 0.00261 -0.91843 -0.60390 1.05595 -0.02122 1.06152 -0.72799 1.23057 1.10925 -0.01419 -4.83627 2.01877 -0.82571 44.91372 2.04280 1.39045 16.82309 0.52836 2.39612 3.26651 -0.12803 1.47983 1.96957 15.01599 0.80630 -0.63448 -0.56140 0.56457 0.16760 0.00418 0.00514 239.29064 -20.24047 -16.32657 -0.38236 -16.64337 -4.26605 66.52333 -10.74947 -4.51801 -2.17440 -2.24933 0.00093 -0.32772 -0.21549 0.37679 -0.00757 0.37878 -0.25977 0.43910 0.39581 -0.00506 -1.72570 0.72035 -0.29463 16.02633 0.72892 0.49615 6.00290 0.18853 0.85499 1.16557 -0.04568 0.52804 0.70279 5.35808 0.28771 -0.22640 -0.20032 0.20145 0.05980 0.00149 0.00183 85.38485 -7.22230 -5.82573 -0.13644 -5.93877 -3.98796 62.18680 -10.04873 -4.22349 -2.03265 -2.10270 0.00087 -0.30636 -0.20144 0.35223 -0.00708 0.35409 -0.24283 0.41048 0.37001 -0.00473 -1.61321 0.67339 -0.27543 14.98161 0.68141 0.46380 5.61158 0.17624 0.79926 1.08959 -0.04271 0.49362 0.65698 5.00879 0.26895 -0.21164 -0.18726 0.18832 0.05590 0.00139 0.00171 79.81877 -6.75149 -5.44596 -0.12754 -5.55163 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 0.014102 0.114375 0.065843 0.009309 0.072642 0.021913 0.010493 0.025559 0.000953 0.001297 0.000276 0.000740 -0.001075 -0.000970 -0.001187 -0.000907 0.013705 0.001180 0.001383 0.022005 0.005616 0.006269 0.002451 -0.002000 0.001471 -0.000905 -0.002694 -0.001629 -0.005588 0.013040 0.002728 0.001969 0.001962 0.000535 0.001003 -0.000394 -0.002041 0.111003 -0.011100 -0.014312 0.000071 -0.004861 -0.008441 -0.078223 -0.040727 -0.007707 -0.052312 -0.026347 -0.005230 -0.013148 0.000416 -0.000134 0.000694 0.000748 0.002150 0.001936 0.002653 0.001460 -0.003749 -0.001552 -0.002001 -0.011321 -0.003102 -0.002058 0.000343 -0.003028 -0.001971 -0.003923 -0.002944 0.000265 0.000765 -0.007584 -0.001859 -0.001224 -0.000682 0.003016 0.001153 0.001886 0.007165 -0.137485 0.027752 0.000633 0.001619 -0.015145 -0.005661 -0.036152 -0.025116 -0.001602 -0.020330 0.004434 -0.005264 -0.012410 -0.001370 -0.001163 -0.000970 -0.001489 -0.001076 -0.000966 -0.001466 -0.000553 -0.009957 0.000373 0.000618 -0.010684 -0.002515 -0.004210 -0.002794 0.005028 0.000500 0.004828 0.005637 0.001365 0.004823 -0.005456 -0.000869 -0.000745 -0.001281 -0.003551 -0.002157 -0.001492 -0.005124 0.026482 -0.016652 0.013679 -0.001689 0.020007 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 0.004342 0.090452 0.054237 0.008608 0.018587 0.049609 0.009120 0.004676 -0.001801 -0.001493 -0.001430 -0.002002 0.000030 0.000662 -0.000287 -0.000231 0.007328 0.005745 0.001585 -0.001605 -0.004405 0.004812 -0.009950 -0.002793 -0.001644 0.000797 0.000676 0.000776 -0.000621 -0.000947 -0.000014 0.000910 -0.001300 -0.004553 -0.002950 -0.002026 -0.004649 0.117159 -0.005578 0.009111 0.004936 0.005471 0.017700 0.133030 0.071596 0.013334 0.067424 0.066376 0.018044 0.020585 0.000655 0.000286 0.000578 -0.000264 0.000201 0.000148 0.000074 -0.000060 0.003936 -0.005496 -0.003007 0.006346 0.003127 0.001612 -0.007901 -0.004767 -0.003425 -0.006017 -0.001769 -0.000982 0.000723 -0.006763 0.000616 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0.6701 -0.5224 -0.5273 0.7376 0.3895 0.5516 -0.0159 -0.0079 0.0238 -2.138 -1.059 3.197 -0.763 -0.378 1.141 -0.713 -0.353 1.066 4 C 13 -0.4289 0.6197 0.6573 0.2057 0.7755 -0.5969 0.8796 0.1208 0.4601 -0.0575 -0.0529 0.1105 4.163 3.83 -7.993 1.486 1.367 -2.852 1.389 1.277 -2.666 5 O 17 -0.2309 0.8925 -0.3873 -0.6995 0.1244 0.7037 0.6763 0.4335 0.5956 -0.0585 -0.0537 0.1122 4.232 3.884 -8.116 1.51 1.386 -2.896 1.412 1.296 -2.707 6 O 17 -0.4356 -0.3103 0.845 -0.4742 0.877 0.0777 0.7651 0.3668 0.5291 -0.018 -0.0093 0.0273 1.304 0.675 -1.979 0.465 0.241 -0.706 0.435 0.225 -0.66 7 O 17 -0.356 -0.2847 0.8901 -0.2276 0.9502 0.2128 0.9063 0.1268 0.4031 -0.0222 -0.0132 0.0354 1.604 0.955 -2.559 0.572 0.341 -0.913 0.535 0.319 -0.854 8 O 17 -0.3871 -0.2194 0.8956 0.5327 0.7396 0.4114 0.7526 -0.6363 0.1694 -0.0016 -0.001 0.0026 -0.212 -0.14 0.352 -0.076 -0.05 0.126 -0.071 -0.047 0.117 9 C 13 -0.0205 0.155 0.9877 0.5396 0.8334 -0.1196 0.8417 -0.5305 0.1007 -0.0012 -0.0011 0.0023 -0.64 -0.572 1.212 -0.228 -0.204 0.433 -0.214 -0.191 0.404 10 H 1 -0.3603 0.0058 0.9328 0.6813 0.6847 0.2588 -0.6372 0.7288 -0.2507 -0.0012 -9.0E-4 0.0021 -0.639 -0.503 1.141 -0.228 -0.179 0.407 -0.213 -0.168 0.381 11 H 1 -0.1787 -0.3308 0.9266 0.6926 0.6266 0.3572 -0.6988 0.7057 0.1171 -0.0016 -0.0012 0.0028 -0.853 -0.644 1.497 -0.304 -0.23 0.534 -0.285 -0.215 0.499 12 H 1 -0.3714 -0.2798 0.8853 0.9281 -0.1378 0.3458 0.0253 0.9501 0.3109 -0.0015 -0.001 0.0025 -0.206 -0.135 0.34 -0.073 -0.048 0.121 -0.069 -0.045 0.114 13 C 13 0.2891 -0.2943 0.9109 0.9353 -0.116 -0.3343 0.2041 0.9487 0.2417 -0.0012 -0.0011 0.0023 -0.628 -0.59 1.217 -0.224 -0.21 0.434 -0.209 -0.197 0.406 14 H 1 -0.2924 -0.0963 0.9514 0.9536 0.0455 0.2977 -0.0719 0.9943 0.0785 -0.0015 -0.0012 0.0027 -0.812 -0.628 1.44 -0.29 -0.224 0.514 -0.271 -0.21 0.48 15 H 1 -0.1875 -0.4373 0.8795 0.9791 -0.0118 0.2029 -0.0783 0.8992 0.4304 -0.0012 -9.0E-4 0.0021 -0.621 -0.489 1.111 -0.222 -0.175 0.396 -0.207 -0.163 0.37 16 H 1 -0.2313 0.281 0.9314 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -813.8593817 0.755068 0. 0.750018 8.305E-9 1.617E-6 3.8098308,6.7132069,-10.5230377,-5.0620514,7.9148192,2.1845981 C01 [X(C11H25B1N1O4)] -3.8872118 -0.6581515 2.5564597 0.000000138 -0.000000244 -0.000001618 0.000006703 0.000002782 0.000003583 -0.000006124 -0.000003129 -0.000002968 0.000000206 -0.000001766 0.000000515 0.000000473 -0.000001749 0.000000061 0.000000009 -0.000001902 -0.000001386 -0.000000655 -0.000000187 0.000002147 -0.000000354 0.000000330 -0.000002213 -0.000000416 -0.000000869 0.000002519 -0.000000787 -0.000001263 0.000002281 -0.000000973 -0.000000561 0.000003392 -0.000000394 -0.000001924 0.000003208 0.000000820 0.000000345 -0.000003270 0.000000878 -0.000000011 -0.000003449 0.000000815 -0.000000601 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0.000000619 0.000000153 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6064,1.6341,-.0265;1.5772,.1853,.2821;.5635,-.233,-.2887;2.6496,-.6839,-.2596;2.0381,2.1616,-1.0239;3.3276,-.4905,-1.2403;2.7236,-1.8169,.4588;.9799,2.3251,.9426;3.6334,-2.8049,-.0013;4.6638,-2.4221,.0045;3.5449,-3.6496,.6901;3.3802,-3.1265,-1.0217;.8429,3.7235,.7409;1.8275,4.21,.6927;.2966,3.9352,-.1894;.2802,4.1039,1.6002;-2.0869,-.6665,-.2172;-2.1259,-1.82,.746;-3.0164,-1.6957,1.3781;-3.2999,-.7442,-1.108;-3.1728,.0296,-1.8744;-3.2277,-1.7118,-1.6237;-2.0591,.6192,.5613;-1.1184,.6284,1.1232;-2.8761,.5802,1.2977;-.9018,-1.9923,1.6261;-.7464,-1.1422,2.3047;-1.0618,-2.8813,2.2523;.013,-2.1498,1.0401;-4.6545,-.6001,-.4329;-5.4258,-.6669,-1.2129;-4.8573,-1.3963,.296;-4.7765,.3721,.0649;-2.1529,1.8888,-.2627;-3.1148,1.9882,-.7848;-2.0615,2.7433,.4218;-1.3445,1.9564,-1.0026;-.8175,-.7983,-1.1778;-.5674,-1.96,-1.4371;-.8244,.0191,-2.0754;-2.2737,-2.7201,.1341;1.3856,-.0106,1.3415; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 120 C1[X(C11H25BNO4)] 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 0 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6064,1.6341,-.0265;1.5772,.1853,.2821;.5635,-.233,-.2887;2.6496,-.6839,-.2596;2.0381,2.1616,-1.0239;3.3276,-.4905,-1.2403;2.7236,-1.8169,.4588;.9799,2.3251,.9426;3.6334,-2.8049,-.0013;4.6638,-2.4221,.0045;3.5449,-3.6496,.6901;3.3802,-3.1265,-1.0217;.8429,3.7235,.7409;1.8275,4.21,.6927;.2966,3.9352,-.1894;.2802,4.1039,1.6002;-2.0869,-.6665,-.2172;-2.1259,-1.82,.746;-3.0164,-1.6957,1.3781;-3.2999,-.7442,-1.108;-3.1728,.0296,-1.8744;-3.2277,-1.7118,-1.6237;-2.0591,.6192,.5613;-1.1184,.6284,1.1232;-2.8761,.5802,1.2977;-.9018,-1.9923,1.6261;-.7464,-1.1422,2.3047;-1.0618,-2.8813,2.2523;.013,-2.1498,1.0401;-4.6545,-.6001,-.4329;-5.4258,-.6669,-1.2129;-4.8573,-1.3963,.296;-4.7765,.3721,.0649;-2.1529,1.8888,-.2627;-3.1148,1.9882,-.7848;-2.0615,2.7433,.4218;-1.3445,1.9564,-1.0026;-.8175,-.7983,-1.1778;-.5674,-1.96,-1.4371;-.8244,.0191,-2.0754;-2.2737,-2.7201,.1341;1.3856,-.0106,1.3415; 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 12.0000000 12.0000000 1.0078250 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 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 3.6000000 3.6000000 1.0000000 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 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "TS2.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 1 1 1 2 2 2 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.4816 1.2081 1.3451 1.2363 1.4829 1.0942 1.7371 1.2079 1.3436 1.4197 1.4195 1.0993 1.0952 1.0994 1.0994 1.0994 1.0953 1.5033 1.507 1.5033 1.5973 1.0991 1.5175 1.0983 1.0965 1.0988 1.5204 1.0958 1.1006 1.5164 1.0988 1.0991 1.0977 1.099 1.0983 1.0991 1.099 1.0987 1.098 1.2163 1.214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 5 8 8 3 4 42 4 42 42 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 38 23 38 38 19 26 41 26 41 41 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 17 39 40 39 40 40 127.3043 110.0669 122.4741 104.5251 118.8694 112.3469 103.0576 104.0603 112.0458 127.4981 109.8022 122.5622 116.6692 116.6602 110.8988 106.2827 110.9057 109.9313 108.8247 109.9788 110.8408 110.973 106.2719 108.8244 109.9273 109.9844 108.5581 108.9662 110.037 111.4131 106.2512 111.5525 107.6212 115.9612 105.9858 109.441 107.7035 109.7926 106.4702 105.6627 116.7271 106.6087 110.2894 110.5093 106.7696 107.6072 115.6892 107.122 108.9535 110.325 112.6072 107.7455 112.2698 107.1303 108.8334 108.0226 107.7195 112.9894 112.5728 107.299 107.2961 108.6736 112.8346 107.9064 111.8478 107.3623 108.5884 108.1002 107.285 104.8589 99.4274 111.7426 112.6171 119.1225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 2 2 3 3 38 38 11 11 -1 -2 180.2507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.5385 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 5 8 8 8 2 5 1 1 1 4 4 4 42 42 42 1 1 3 3 42 42 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 38 38 38 38 38 38 38 38 38 4 4 4 4 4 4 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 3 4 42 3 4 42 13 13 17 39 40 17 39 40 17 39 40 6 7 6 7 6 7 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 -83.0974 31.0668 164.7021 92.4298 -153.406 -19.7707 -175.7026 0.0806 -89.0635 151.44 28.2551 146.8475 27.351 -95.8339 29.4263 -90.0701 146.7449 -24.8054 159.4113 90.1472 -85.6362 -158.5692 25.6474 175.0868 -0.9443 61.4321 -179.1168 -59.6048 -62.8547 58.1881 177.7376 -63.5351 173.5723 51.482 57.9718 -64.9208 172.9889 -179.4258 57.6815 -64.4088 -172.8985 -59.7912 63.4786 67.1072 -179.7856 -56.5157 -54.5831 58.5241 -178.206 64.2324 -50.4903 -174.3421 -176.0146 69.2627 -54.5891 -57.454 -172.1767 63.9715 -79.7686 34.6399 171.8419 162.8972 -82.6943 54.5076 41.2959 155.7044 -67.0936 63.5272 -178.5514 -59.7299 -58.4046 59.5167 178.3383 -176.4224 -58.501 60.3205 179.3411 -62.3219 61.2526 57.7006 176.0376 -60.388 -59.9229 58.4141 -178.0114 64.8481 -176.7061 -57.9352 -174.9054 -56.4596 62.3113 -57.5726 60.8731 179.6441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00357 0.00069 0.00099 0.00172 0.00213 0.00286 0.00312 0.00322 0.00354 0.00438 0.00552 0.00687 0.00991 0.01835 0.01968 0.02319 0.02394 0.02764 0.03093 0.03520 0.03781 0.03804 0.03830 0.03877 0.03961 0.04074 0.04253 0.04280 0.04323 0.04334 0.04539 0.04575 0.04610 0.04729 0.04800 0.05173 0.05320 0.05855 0.06113 0.07220 0.07679 0.07839 0.08029 0.08137 0.08156 0.08250 0.08371 0.08377 0.11251 0.11689 0.12006 0.12142 0.12205 0.12259 0.12337 0.13094 0.13115 0.13425 0.14206 0.14525 0.14545 0.14953 0.16055 0.16112 0.16316 0.17928 0.18378 0.18805 0.18846 0.18889 0.18980 0.19624 0.20713 0.22740 0.23113 0.23867 0.25305 0.25631 0.25737 0.25864 0.26182 0.27344 0.28742 0.29260 0.30341 0.31186 0.32444 0.33966 0.34398 0.34494 0.34518 0.34609 0.34613 0.34631 0.34664 0.34742 0.34781 0.34827 0.34891 0.34918 0.34988 0.35018 0.35103 0.35285 0.35436 0.35645 0.35702 0.35977 0.36079 0.37458 0.37888 0.38805 0.39065 0.40343 0.40721 0.41676 0.47841 0.48827 0.89563 0.91130 R7 R4 D22 D23 A76 1 -0.88268 0.33996 -0.12149 -0.11108 0.07312 D3 D6 D5 D2 A8 Angle between quadratic step and forces= 85.72 degrees. 1 2 0.00040869 0.00000006 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.79981 2.28297 2.54185 2.33619 2.80229 2.06771 3.28256 2.28251 2.53895 2.68281 2.68241 2.07730 2.06966 2.07759 2.07749 2.07755 2.06987 2.84074 2.84788 2.84075 3.01853 2.07698 2.86766 2.07552 2.07203 2.07646 2.87313 2.07070 2.07983 2.86564 2.07638 2.07708 2.07443 2.07672 2.07544 2.07692 2.07672 2.07618 2.07488 2.29852 2.29420 2.22188 1.92103 2.13758 1.82431 2.07466 1.96082 1.79869 1.81619 1.95557 2.22526 1.91641 2.13911 2.03626 2.03611 1.93555 1.85498 1.93567 1.91866 1.89935 1.91949 1.93454 1.93684 1.85479 1.89934 1.91859 1.91959 1.89470 1.90182 1.92051 1.94453 1.85443 1.94696 1.87834 2.02390 1.84980 1.91011 1.87978 1.91624 1.85826 1.84416 2.03727 1.86067 1.92491 1.92875 1.86348 1.87810 2.01916 1.86963 1.90160 1.92553 1.96537 1.88051 1.95948 1.86978 1.89950 1.88535 1.88006 1.97204 1.96477 1.87272 1.87267 1.89671 1.96934 1.88332 1.95211 1.87383 1.89523 1.88670 1.87248 1.83013 1.73534 1.95028 1.96554 2.07908 3.14597 3.20335 -1.45032 0.54222 2.87459 1.61320 -2.67744 -0.34506 -3.06659 0.00141 -1.55445 2.64313 0.49314 2.56297 0.47737 -1.67262 0.51359 -1.57202 2.56118 -0.43294 2.78225 1.57337 -1.49463 -2.76755 0.44763 3.05584 -0.01648 1.07219 -3.12618 -1.04030 -1.09702 1.01557 3.10211 -1.10890 3.02941 0.89853 1.01180 -1.13308 3.01923 -3.13157 1.00673 -1.12415 -3.01765 -1.04355 1.10791 1.17124 -3.13785 -0.98639 -0.95266 1.02144 -3.11028 1.12107 -0.88122 -3.04284 -3.07203 1.20886 -0.95276 -1.00276 -3.00505 1.11651 -1.39222 0.60458 2.99921 2.84309 -1.44329 0.95134 0.72075 2.71755 -1.17100 1.10876 -3.11631 -1.04248 -1.01935 1.03876 3.11259 -3.07915 -1.02104 1.05279 3.13009 -1.08772 1.06906 1.00707 3.07244 -1.05397 -1.04585 1.01952 -3.10689 1.13181 -3.08410 -1.01116 -3.05268 -0.98541 1.08754 -1.00483 1.06244 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0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00008 0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00012 0.00000 -0.00033 -0.00033 -0.00043 -0.00029 -0.00029 -0.00039 -0.00000 0.00004 0.00030 0.00034 0.00032 0.00031 0.00035 0.00032 0.00033 0.00037 0.00034 -0.00058 -0.00052 -0.00054 -0.00048 -0.00047 -0.00041 -0.00004 0.00002 0.00004 0.00004 0.00005 -0.00000 -0.00000 -0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00006 0.00006 0.00007 0.00008 0.00007 0.00008 0.00006 0.00006 0.00006 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00012 -0.00000 -0.00003 0.00004 -0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00011 0.00011 0.00012 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 -0.00014 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 0.00004 -0.00001 -0.00001 -0.00031 0.00004 0.00000 0.00094 -0.00001 -0.00002 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 0.00000 -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 0.00002 -0.00002 0.00001 0.00005 -0.00001 -0.00006 -0.00002 0.00008 -0.00001 -0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00008 0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00012 0.00000 -0.00033 -0.00033 -0.00043 -0.00029 -0.00029 -0.00039 -0.00000 0.00004 0.00030 0.00034 0.00032 0.00031 0.00035 0.00032 0.00033 0.00037 0.00034 -0.00058 -0.00052 -0.00054 -0.00048 -0.00047 -0.00041 -0.00004 0.00002 0.00004 0.00004 0.00005 -0.00000 -0.00000 -0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00006 0.00006 0.00007 0.00008 0.00007 0.00008 0.00006 0.00006 0.00006 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00012 -0.00000 -0.00003 0.00004 -0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00011 0.00011 0.00012 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 -0.00014 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 2.79986 2.28296 2.54183 2.33587 2.80233 2.06771 3.28350 2.28250 2.53893 2.68281 2.68242 2.07730 2.06965 2.07759 2.07749 2.07755 2.06987 2.84074 2.84788 2.84075 3.01853 2.07698 2.86766 2.07552 2.07203 2.07646 2.87313 2.07070 2.07983 2.86564 2.07638 2.07708 2.07443 2.07672 2.07544 2.07691 2.07672 2.07618 2.07488 2.29852 2.29421 2.22190 1.92101 2.13758 1.82436 2.07465 1.96077 1.79867 1.81627 1.95556 2.22523 1.91641 2.13913 2.03626 2.03610 1.93554 1.85498 1.93567 1.91867 1.89935 1.91950 1.93453 1.93684 1.85479 1.89935 1.91860 1.91959 1.89469 1.90181 1.92050 1.94452 1.85445 1.94697 1.87835 2.02391 1.84980 1.91010 1.87978 1.91624 1.85825 1.84416 2.03728 1.86067 1.92491 1.92875 1.86349 1.87810 2.01916 1.86964 1.90159 1.92553 1.96538 1.88051 1.95947 1.86977 1.89950 1.88535 1.88006 1.97204 1.96477 1.87272 1.87267 1.89671 1.96934 1.88332 1.95211 1.87382 1.89523 1.88670 1.87240 1.83015 1.73532 1.95028 1.96556 2.07911 3.14585 3.20335 -1.45066 0.54189 2.87417 1.61291 -2.67773 -0.34545 -3.06659 0.00144 -1.55415 2.64347 0.49346 2.56328 0.47771 -1.67230 0.51391 -1.57165 2.56152 -0.43352 2.78173 1.57282 -1.49511 -2.76802 0.44723 3.05580 -0.01646 1.07224 -3.12614 -1.04025 -1.09702 1.01557 3.10210 -1.10894 3.02936 0.89849 1.01175 -1.13314 3.01917 -3.13162 1.00668 -1.12419 -3.01758 -1.04349 1.10798 1.17132 -3.13778 -0.98631 -0.95259 1.02150 -3.11022 1.12095 -0.88135 -3.04297 -3.07216 1.20873 -0.95289 -1.00287 -3.00517 1.11640 -1.39223 0.60455 2.99925 2.84309 -1.44332 0.95138 0.72074 2.71752 -1.17097 1.10878 -3.11629 -1.04247 -1.01934 1.03878 3.11260 -3.07913 -1.02102 1.05281 3.13021 -1.08761 1.06918 1.00718 3.07255 -1.05385 -1.04574 1.01963 -3.10677 1.13168 -3.08424 -1.01130 -3.05281 -0.98554 1.08740 -1.00497 1.06230 3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001734 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.796093e-10 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 1 1 1 2 2 2 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.4816 1.2081 1.3451 1.2363 1.4829 1.0942 1.7371 1.2079 1.3436 1.4197 1.4195 1.0993 1.0952 1.0994 1.0994 1.0994 1.0953 1.5033 1.507 1.5033 1.5973 1.0991 1.5175 1.0983 1.0965 1.0988 1.5204 1.0958 1.1006 1.5164 1.0988 1.0991 1.0977 1.099 1.0983 1.0991 1.099 1.0987 1.098 1.2163 1.214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 5 8 8 3 4 42 4 42 42 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 38 23 38 38 19 26 41 26 41 41 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 17 39 40 39 40 40 127.3043 110.0669 122.4741 104.5251 118.8694 112.3469 103.0576 104.0603 112.0458 127.4981 109.8022 122.5622 116.6692 116.6602 110.8988 106.2827 110.9057 109.9313 108.8247 109.9788 110.8408 110.973 106.2719 108.8244 109.9273 109.9844 108.5581 108.9662 110.037 111.4131 106.2512 111.5525 107.6212 115.9612 105.9858 109.441 107.7035 109.7926 106.4702 105.6627 116.7271 106.6087 110.2894 110.5093 106.7696 107.6072 115.6892 107.122 108.9535 110.325 112.6072 107.7455 112.2698 107.1303 108.8334 108.0226 107.7195 112.9894 112.5728 107.299 107.2961 108.6736 112.8346 107.9064 111.8478 107.3623 108.5884 108.1002 107.285 104.8589 99.4274 111.7426 112.6171 119.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 2 3 38 11 -1 180.2507 -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 D88 D89 D90 D91 D92 D93 5 5 5 8 8 8 2 5 1 1 1 4 4 4 42 42 42 1 1 3 3 42 42 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 38 38 38 38 38 38 38 38 38 4 4 4 4 4 4 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 3 4 42 3 4 42 13 13 17 39 40 17 39 40 17 39 40 6 7 6 7 6 7 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 -83.0974 31.0668 164.7021 92.4298 -153.406 -19.7707 -175.7026 0.0806 -89.0635 151.44 28.2551 146.8475 27.351 -95.8339 29.4263 -90.0701 146.7449 -24.8054 159.4113 90.1472 -85.6362 -158.5692 25.6474 175.0868 -0.9443 61.4321 -179.1168 -59.6048 -62.8547 58.1881 177.7376 -63.5351 173.5723 51.482 57.9718 -64.9208 172.9889 -179.4258 57.6815 -64.4088 -172.8985 -59.7912 63.4786 67.1072 -179.7856 -56.5157 -54.5831 58.5241 -178.206 64.2324 -50.4903 -174.3421 -176.0146 69.2627 -54.5891 -57.454 -172.1767 63.9715 -79.7686 34.6399 171.8419 162.8972 -82.6943 54.5076 41.2959 155.7044 -67.0936 63.5272 -178.5514 -59.7299 -58.4046 59.5167 178.3383 -176.4224 -58.501 60.3205 179.3411 -62.3219 61.2526 57.7006 176.0376 -60.388 -59.9229 58.4141 -178.0114 64.8481 -176.7061 -57.9352 -174.9054 -56.4596 62.3113 -57.5726 60.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 380 A 363 A 363 600 380 68 67 1348.3408875265 42 42 42 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 -0.0384544320 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.481597 0.000000 2.154581 1.236256 0.000000 2.552587 1.482907 2.134412 0.000000 1.208097 2.413333 2.906694 3.009207 0.000000 2.991644 2.416313 2.934609 1.207852 2.956994 0.000000 3.659606 2.313888 2.780895 1.343555 4.300802 2.238502 0.000000 1.345087 2.317751 2.869400 3.645224 2.239137 4.266736 4.520054 0.000000 4.879891 3.639933 4.015095 2.352208 5.315697 2.642827 1.419680 5.852247 0.000000 5.079539 4.050070 4.657339 2.673644 5.381745 2.658195 2.082607 6.081790 1.099260 0.000000 5.673483 4.329495 4.638960 3.240170 6.243292 3.708535 2.021602 6.506946 1.095214 1.796855 0.000000 5.176880 3.989839 4.104057 2.660988 5.455817 2.645558 2.082810 6.272203 1.099415 1.788019 1.797504 0.000000 2.353205 3.642624 4.097790 4.867304 2.642445 5.278006 5.857691 1.419472 7.138434 7.273992 7.852769 7.514493 0.000000 2.683592 4.053381 4.722413 5.053072 2.680849 5.299261 6.097655 2.081794 7.276776 7.245966 8.045065 7.692532 1.099359 0.000000 2.652808 3.990535 4.177925 5.184399 2.621976 5.466161 6.276715 2.083434 7.523167 7.715331 8.297853 7.750455 1.099392 1.788080 0.000000 3.241137 4.333005 4.738859 5.656499 3.707911 6.201943 6.506025 2.021371 7.844695 8.021933 8.461835 8.292351 1.095330 1.796986 1.797642 0.000000 4.355357 3.794745 2.686577 4.736654 5.065981 5.513110 4.992076 4.438431 6.110666 6.978779 6.437311 6.048766 5.364059 6.319069 5.182419 5.626920 0.000000 5.143699 4.236660 3.289748 5.010688 6.027001 5.954294 4.857995 5.183326 5.890459 6.856591 5.958907 5.928604 6.288430 7.210696 6.313989 6.450719 1.503255 0.000000 5.867748 5.083319 4.211145 5.984040 6.796777 6.968120 5.814392 5.685670 6.881292 7.835829 6.880522 6.980119 6.683386 7.668838 6.718658 6.674727 2.113787 1.099090 0.000000 5.558562 5.155815 3.982296 6.009948 6.078215 6.633674 6.315689 5.651751 7.317178 8.214258 7.650227 7.092680 6.367206 7.353728 5.972918 6.607243 1.507032 2.443964 2.677044 0.000000 5.369371 5.218970 4.067404 6.084164 5.694059 6.551983 6.604633 5.518145 7.607032 8.423458 8.077217 7.323265 6.050655 7.004949 5.489090 6.371518 2.100087 3.373952 3.685094 1.096470 0.000000 6.092184 5.506209 4.282839 6.120437 6.564428 6.679133 6.306025 6.370766 7.134515 8.089013 7.414672 6.784394 7.190518 8.123376 6.809341 7.518079 2.091091 2.615543 3.009277 1.098814 1.760225 0.000000 3.848571 3.672735 2.885682 4.954173 4.656064 5.787426 5.368373 3.505852 6.666725 7.399863 7.045880 6.791346 4.253274 5.293130 4.136296 4.323730 1.503262 2.447137 2.634835 2.486995 2.742390 3.402003 0.000000 3.123804 2.858350 2.358938 4.222818 4.113974 5.158064 4.602373 2.704559 5.969184 6.632625 6.343115 6.239973 3.684144 4.657536 3.828950 3.776647 2.100247 2.674292 3.011369 3.408980 3.683045 4.179837 1.095770 0.000000 4.791358 4.584675 3.874190 5.878472 5.660398 6.787807 6.148698 4.247285 7.451137 8.218104 7.712963 7.632866 4.901133 5.972092 4.851171 4.740253 2.114722 2.574570 2.281649 2.778750 3.233225 3.729866 1.100601 1.766959 0.000000 4.708794 3.562778 2.984795 4.228447 5.737640 5.325341 3.812700 4.759003 4.886330 5.812945 4.836901 5.160640 6.041352 6.840292 6.314106 6.209774 2.561215 1.517500 2.149665 3.845025 4.636743 4.006237 3.048495 2.677251 3.259398 0.000000 4.321773 3.354381 3.044398 4.279965 5.454176 5.439580 3.987897 4.105802 5.221532 6.016617 5.225810 5.659573 5.352216 6.153871 5.752261 5.391793 2.895287 2.189070 2.513509 4.280797 4.972456 4.681187 2.804478 2.160791 2.918253 1.098771 0.000000 5.718516 4.500015 4.014043 4.991270 6.765692 6.097655 4.321947 5.743802 5.208606 6.168207 4.924704 5.523626 7.038199 7.814641 7.367016 7.142796 3.471954 2.127834 2.447497 4.568162 5.473540 4.591548 4.013471 3.687263 4.023070 1.099145 1.768295 0.000000 4.241994 2.910993 2.396526 3.284736 5.191323 4.352018 2.792117 4.579256 3.823670 4.772481 3.853033 4.067264 5.939212 6.622770 6.214515 6.284420 2.861952 2.184130 3.081863 4.191189 4.836782 4.217889 3.491533 3.000906 3.983299 1.097740 1.786357 1.777573 0.000000 6.660022 6.321566 5.232935 7.306609 7.264114 8.023606 7.530728 6.495802 8.586954 9.504861 8.819902 8.443064 7.091741 8.149934 6.718818 7.114265 2.577542 3.044925 2.676423 1.520396 2.161019 2.165557 3.035010 4.053935 2.747906 4.501159 4.802203 5.032020 5.133941 0.000000 7.493568 7.211297 6.075707 8.131429 7.984070 8.755212 8.398157 7.391260 9.386512 10.313240 9.643180 9.144993 7.898658 8.945727 7.414374 7.951868 3.484215 4.006965 3.684635 2.129874 2.449198 2.468213 4.016987 5.068345 3.789363 5.502987 5.873273 5.996240 6.070902 1.098951 0.000000 7.146121 6.626060 5.575041 7.561064 7.870677 8.376987 7.594330 6.952709 8.611873 9.580704 8.708065 8.519762 7.674803 8.733595 7.431281 7.638543 2.910572 2.800487 2.156314 2.195937 3.095374 2.537800 3.458717 4.331609 2.972441 4.215551 4.582480 4.520876 4.984194 1.098275 1.769660 0.000000 6.507122 6.360161 5.385850 7.507809 7.129282 8.253770 7.822935 6.141720 8.990183 9.845378 9.263413 8.941618 6.577720 7.664024 6.204621 6.469458 2.896965 3.506404 3.016315 2.191434 2.539712 3.097242 2.773393 3.816695 2.274797 4.800124 4.852960 5.400754 5.500090 1.099056 1.770256 1.785240 0.000000 3.775357 4.136739 3.446987 5.448196 4.268307 6.054197 6.167085 3.384929 7.455179 8.069923 8.002918 7.506300 3.653540 4.705862 3.192757 3.781207 2.556505 3.843603 4.035614 2.993751 2.663486 3.996441 1.516431 2.140021 2.161091 4.493972 4.213848 5.501792 4.764370 3.532913 4.259780 4.291564 3.048086 0.000000 4.794840 5.138486 4.325530 6.375305 5.161361 6.917870 7.079018 4.456911 8.314177 8.976739 8.849430 8.270541 4.582829 5.616602 3.972819 4.657327 2.902822 4.221840 4.273061 2.757687 2.242040 3.795615 2.191049 3.078214 2.525166 5.153122 4.995372 6.095192 5.498867 3.032178 3.545906 3.957190 2.468834 1.098953 0.000000 3.858101 4.450068 4.031609 5.865528 4.385767 6.500994 6.610127 3.113876 7.961945 8.490351 8.507223 8.133282 3.081907 4.165264 2.712018 2.953595 3.469198 4.575265 4.640143 4.004542 3.724429 5.039024 2.128644 2.419592 2.471796 5.022084 4.513517 5.998889 5.350591 4.316537 5.061584 4.996851 3.622307 1.098665 1.770695 0.000000 3.124812 3.650135 2.990538 4.845167 3.388862 5.279437 5.737788 3.053282 6.960650 7.502356 7.628763 6.939631 3.308653 4.244381 2.696395 3.745174 2.836760 4.234261 4.669074 3.335799 2.795553 4.169838 2.178154 2.516703 3.087245 4.764228 4.571279 5.837582 4.782927 4.220943 4.856181 5.026575 3.927876 1.097978 1.783962 1.778250 0.000000 3.621790 2.972124 1.737056 3.588433 4.115731 4.157011 4.031803 4.181221 5.022023 5.837797 5.536226 4.802666 5.185074 5.964760 4.962313 5.740547 1.597337 2.541004 3.488979 2.483940 2.591948 2.615793 2.564270 2.724089 3.502349 3.048712 3.500135 4.020496 2.726873 3.913656 4.610266 4.341632 4.311367 3.137047 3.632741 4.080316 2.810063 0.000000 4.430891 3.486734 2.362294 3.655631 4.893598 4.167629 3.800696 5.140004 4.518992 5.445842 4.928534 4.137191 6.247807 6.952792 6.087486 6.834826 2.338881 2.685934 3.740674 3.008848 3.307327 2.678404 3.587681 3.682201 4.388891 3.081532 3.834255 3.834670 2.551383 4.422939 5.032544 4.661007 5.041002 4.325099 4.743818 5.273429 4.016316 1.216326 0.000000 3.565793 3.369462 2.276424 3.982448 3.726888 4.265732 4.730893 4.204928 5.669954 6.356611 6.340231 5.355742 4.943042 5.679665 4.488821 5.604964 2.348813 3.610599 4.435308 2.765219 2.357031 2.996000 2.972680 3.269373 3.987773 4.213419 4.532072 5.215171 3.887463 4.213201 4.731514 4.887875 4.508297 2.923411 3.284660 3.897080 2.274683 1.214041 2.095393 0.000000 5.834334 4.826201 3.796611 5.342215 6.615374 6.183386 5.088616 6.057508 5.909212 6.945123 5.918557 5.785073 7.183364 8.072070 7.141712 7.432239 2.091765 1.098320 1.774394 2.549511 3.521822 2.239780 3.373336 3.677617 3.550895 2.153570 3.087667 2.445694 2.524931 3.237867 3.995662 2.907541 3.978732 4.627456 4.870300 5.475031 4.901447 2.744937 2.440827 3.805967 0.000000 2.150611 1.094183 1.839244 2.148094 3.277108 3.266060 2.414913 2.404060 3.829245 4.283631 4.281205 4.389936 3.820867 4.293051 4.370275 4.268262 3.862333 3.994920 4.713653 5.337811 5.578797 5.741881 3.587704 2.593506 4.302713 3.039786 2.598798 3.880810 2.559484 6.322894 7.304140 6.479788 6.304600 4.324643 5.363815 4.506964 4.100874 3.438170 3.915958 4.069406 4.710562 0.000000 C11H25BNO4(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 0 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6067,1.6335,-.0263;1.577,.1846,.2819;.5631,-.2331,-.289;2.649,-.6848,-.2604;2.0383,2.1612,-1.0236;3.327,-.4913,-1.2411;2.7228,-1.818,.4576;.9805,2.3244,.9432;3.6321,-2.8061,-.003;4.6627,-2.4238,.0028;3.5435,-3.6511,.6882;3.3787,-3.1274,-1.0234;.8439,3.7229,.742;1.8288,4.2091,.6937;.2976,3.9351,-.1882;.2816,4.1031,1.6015;-2.0874,-.6658,-.2171;-2.1267,-1.8197,.7456;-3.017,-1.6953,1.3779;-3.3006,-.7428,-1.1078;-3.1734,.0312,-1.8739;-3.2289,-1.7102,-1.6238;-2.0591,.6196,.5618;-1.1183,.6282,1.1236;-2.876,.5806,1.2984;-.9024,-1.9927,1.6255;-.7467,-1.1428,2.3043;-1.0627,-2.8819,2.2514;.0122,-2.1503,1.0393;-4.6551,-.5985,-.4324;-5.4265,-.6648,-1.2122;-4.858,-1.3949,.2962;-4.7767,.3736,.0658;-2.1526,1.8895,-.2618;-3.1146,1.9895,-.7837;-2.0608,2.7437,.423;-1.3443,1.9571,-1.0018;-.8183,-.7977,-1.178;-.5686,-1.9594,-1.4377;-.825,.0201,-2.0753;-2.2749,-2.7194,.1334;1.3856,-.0116,1.3411; 0.5117970 0.2989170 0.2184062 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= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -813.859381703438 -813.859381703 1 0.7551 8.054189842736e+02 -4.591218717053e+03 1.623637917981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424826 LenY= 3145279985 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. 0.7551 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 12706 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= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.99D-14 1.00D-09 XBig12= 1.30D+02 4.83D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.99D-14 1.00D-09 XBig12= 1.09D+01 6.64D-01. 126 vectors produced by pass 2 Test12= 3.99D-14 1.00D-09 XBig12= 2.41D-01 7.17D-02. 126 vectors produced by pass 3 Test12= 3.99D-14 1.00D-09 XBig12= 4.58D-03 8.29D-03. 126 vectors produced by pass 4 Test12= 3.99D-14 1.00D-09 XBig12= 6.04D-05 8.69D-04. 126 vectors produced by pass 5 Test12= 3.99D-14 1.00D-09 XBig12= 6.61D-07 8.61D-05. 122 vectors produced by pass 6 Test12= 3.99D-14 1.00D-09 XBig12= 5.74D-09 5.29D-06. 46 vectors produced by pass 7 Test12= 3.99D-14 1.00D-09 XBig12= 4.28D-11 4.47D-07. 7 vectors produced by pass 8 Test12= 3.99D-14 1.00D-09 XBig12= 3.24D-13 4.45D-08. 3 vectors produced by pass 9 Test12= 3.99D-14 1.00D-09 XBig12= 3.08D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 934 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.019 4.301 213.370 5.093 1.761 183.191 169.447 4.084 166.171 -4.188 -2.717 163.817 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 -0.01063 0.16584 -0.00674 -0.01126 0.01005 0.01040 -0.00000 0.00152 -0.00054 0.00024 -0.00000 0.00024 -0.00065 0.00028 0.00025 -0.00000 -0.01497 0.00180 -0.00018 0.03995 0.00046 0.00031 0.01496 0.00012 0.00054 0.00291 -0.00003 0.00033 0.00044 0.01336 0.00018 -0.00014 -0.00013 0.00050 0.00004 0.00000 0.00000 0.16683 -0.00453 -0.00365 -0.00009 -0.00372 -11.95519 186.43162 -30.12551 -12.66138 -6.09319 -6.30326 0.00241 -0.91867 -0.60392 1.05597 -0.02123 1.06154 -0.72802 1.23060 1.10927 -0.01420 -4.83631 2.01882 -0.82572 44.91372 2.04279 1.39044 16.82314 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