Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 71 72 367 (5D, 7F) def2SVP 120 120 C1[X(C11H25BO4P)] C1[X(C11H25BO4P)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 237.90006099999994 0 2 AuxInfo=1/0/N:31,35,39,7,9,4,1,30;20,24,11,14,15,16,17,19,18/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHCHHCHCHCHHC3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:-1.7117,-.1012,1.4569;-1.92,1.0347,1.8356;-1.8894,-1.0338,2.2158;-3.9204,-.1742,.3023;-4.2469,-.8734,1.082;-4.0981,.8512,.6472;-2.0059,.6063,-.964;-.9453,.4219,-1.1765;-2.2262,-1.7383,-.4254;-1.1585,-1.85,-.6475;1.1243,.1049,.9727;1.5797,-.0527,1.9537;-.1677,-.0487,1.1818;1.4408,-.964,.0046;1.2419,1.5288,.5844;.9309,-1.1127,-1.0873;1.4493,2.4257,1.3637;1.0288,1.7489,-.7271;2.315,-1.8501,.5054;2.6109,-2.9697,-.3077;3.3444,-3.5665,.2463;1.7081,-3.5687,-.5005;3.0303,-2.6564,-1.2748;1.083,3.0989,-1.1438;.9015,3.0944,-2.225;.3181,3.702,-.6316;2.0668,3.5408,-.9288;-2.8095,-1.9169,-1.3417;-2.6001,.4849,-1.883;-2.4711,-.36,.0617;-2.1792,2.0344,-.4143;-1.5551,2.1639,.4452;-1.9012,2.7424,-1.1668;-3.2016,2.1891,-.1393;-2.6481,-2.7384,.6671;-2.5294,-3.737,.3015;-2.0349,-2.6003,1.533;-3.6731,-2.5727,.9257;-4.7099,-.4332,-.9943;-5.3134,-1.3087,-.8755;-5.338,.4074,-1.2034;-4.0267,-.5783,-1.8049; /usr/local/CompChem/Gaussian/g16/g16 Output=PEt3_2COOMe_TS.log chk=PEt3_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 12 1 1 12 1 12 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 11 11 11 11 14 14 15 15 18 19 20 20 20 24 24 24 31 31 31 35 35 35 39 39 39 2 3 13 30 5 6 30 39 8 29 30 31 10 28 30 35 12 13 14 15 16 19 17 18 24 20 21 22 23 25 26 27 32 33 34 36 37 38 40 41 42 1.2154 1.2154 1.5692 1.6094 1.097 1.0964 1.4808 1.54 1.0973 1.101 1.484 1.54 1.0963 1.1009 1.4822 1.54 1.093 1.3178 1.4765 1.4806 1.2142 1.3418 1.206 1.3469 1.4138 1.415 1.0959 1.1005 1.0997 1.0964 1.1005 1.0998 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 13 5 5 5 6 6 30 8 8 8 29 29 30 10 10 10 28 28 30 12 12 12 13 13 14 11 11 16 11 11 17 15 14 19 19 19 21 21 22 18 18 18 25 25 26 1 1 1 4 4 7 7 7 7 32 32 33 9 9 9 36 36 37 4 4 4 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 15 15 15 18 19 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 3 13 30 13 30 30 6 30 39 30 39 39 29 30 31 30 31 31 28 30 35 30 35 35 13 14 15 14 15 15 16 19 19 17 18 18 24 20 21 22 23 22 23 23 25 26 27 26 27 27 4 7 9 7 9 9 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 119.8327 101.0687 109.8511 106.1994 110.4234 108.5225 108.9227 109.075 109.7956 109.0936 109.8207 110.1086 109.9657 109.1105 109.4931 109.627 109.8474 108.7746 109.3235 108.8023 110.1416 109.6851 109.8735 108.9964 104.4375 113.2524 109.9341 103.2906 103.3909 120.4799 126.036 111.9027 121.8951 124.0144 113.5739 122.335 115.9089 116.3755 106.2773 111.0881 111.0834 109.9503 110.1456 108.2967 106.2864 111.0702 111.1208 110.2531 110.027 108.0933 107.5025 110.277 110.8808 109.7184 109.3781 109.0625 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 13 13 11 11 8 8 -1 -2 179.9419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0979 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 2 2 3 3 3 30 30 30 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 39 39 39 5 5 5 6 6 6 30 30 30 8 8 8 29 29 29 31 31 31 8 8 8 29 29 29 30 30 30 10 10 10 28 28 28 35 35 35 10 10 10 28 28 28 30 30 30 12 12 13 13 15 15 12 12 13 13 14 14 11 16 11 17 15 15 15 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 39 39 39 39 39 39 39 39 39 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 15 15 15 19 19 18 18 24 24 24 20 20 20 12 14 15 12 14 15 12 14 15 4 7 9 4 7 9 4 7 9 1 7 9 1 7 9 1 7 9 40 41 42 40 41 42 40 41 42 1 4 9 1 4 9 1 4 9 32 33 34 32 33 34 32 33 34 1 4 7 1 4 7 1 4 7 36 37 38 36 37 38 36 37 38 16 19 16 19 16 19 17 18 17 18 17 18 20 20 24 24 25 26 27 21 22 23 83.2899 -157.0419 -30.8225 -42.021 77.6472 -156.1334 -161.9674 -42.2991 83.9203 -60.7891 58.7921 179.6953 73.5423 -166.8765 -45.9732 -170.4359 -50.8548 70.0485 -58.4583 -178.395 62.0116 60.4106 -59.5261 -179.1195 -179.0025 61.0607 -58.5326 -6.621 113.379 -126.621 -126.363 -6.3629 113.6371 113.4886 -126.5114 -6.5114 64.9948 -176.7755 -56.9892 -174.5259 -56.2962 63.4901 -54.3974 63.8323 -176.3814 -55.8366 64.1634 -175.8366 -176.6916 -56.6916 63.3084 63.3165 -176.6835 -56.6835 -64.3822 177.2327 57.2362 176.0759 57.6909 -62.3057 55.7444 -62.6406 177.3629 -64.0615 55.9385 175.9385 56.4262 176.4262 -63.5738 176.6416 -63.3584 56.6416 170.2215 -5.1371 57.8672 -117.4914 -56.662 127.9794 -19.3892 163.7368 91.6475 -85.2265 -153.8755 29.2505 175.5407 -0.039 177.8705 0.9371 179.3639 -60.6995 59.6723 179.033 -61.3918 59.2245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 384 A 367 A 612 384 1580.1324976968 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 66 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04433 0.00133 0.00187 0.00223 0.00241 0.00268 0.00283 0.00344 0.00496 0.00624 0.00810 0.01031 0.01276 0.02029 0.02406 0.02658 0.03089 0.03363 0.03530 0.03946 0.04002 0.04221 0.04281 0.04301 0.04431 0.04508 0.04600 0.04649 0.04714 0.04748 0.04820 0.04893 0.04992 0.05272 0.05390 0.05727 0.05858 0.06125 0.06243 0.06496 0.07212 0.08208 0.08249 0.08292 0.08453 0.08467 0.08809 0.09601 0.09976 0.11606 0.11762 0.12457 0.12666 0.13074 0.13108 0.13219 0.13313 0.13357 0.15394 0.15875 0.15981 0.16934 0.17214 0.17550 0.18716 0.18892 0.18954 0.19002 0.19042 0.20618 0.22044 0.22360 0.23855 0.25759 0.25904 0.26580 0.27882 0.28353 0.29154 0.29803 0.31338 0.33754 0.33927 0.34291 0.34363 0.34536 0.34549 0.34622 0.34714 0.34776 0.35394 0.35504 0.35824 0.36312 0.37822 0.39038 0.39476 0.39928 0.40088 0.40108 0.40574 0.40696 0.40757 0.40838 0.41111 0.41283 0.42123 0.44195 0.47871 0.48739 0.49354 0.52165 0.58952 0.61162 0.72730 0.87718 0.89627 0.92760 1.05414 1.11660 8.821448017e-10 -2.71169830e-08 Linear search 1 2 0.00027303 0.00000005 0.00000005 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 2.29711 2.29542 2.70355 3.61751 2.08268 2.08182 3.47405 2.88236 2.08336 2.08289 3.45003 2.88198 2.08078 2.08201 3.46278 2.88435 2.06278 2.66836 2.77371 2.79167 2.29295 2.54616 2.27991 2.53972 2.67269 2.67182 2.07111 2.08039 2.07765 2.07163 2.07916 2.07801 2.07719 2.07804 2.08120 2.07897 2.07805 2.08011 2.07929 2.07831 2.07922 2.06226 1.82651 1.92606 1.86760 1.94428 1.81532 1.84338 1.84560 1.94425 1.84457 1.93872 2.03434 1.87708 1.82555 1.93480 1.88551 1.94773 1.98616 1.86426 1.83861 1.93252 1.88294 1.94642 1.99168 1.78864 1.99123 1.94875 1.75713 1.78148 2.13182 2.22243 1.93076 2.12700 2.16322 1.98083 2.13771 2.02344 2.03260 1.85486 1.94009 1.94051 1.91333 1.92359 1.89151 1.85420 1.93739 1.93837 1.92308 1.92055 1.89048 1.91429 1.99088 2.00212 1.86942 1.85593 1.82138 1.93631 1.92265 1.95964 1.88271 1.88501 1.87471 1.92423 1.93604 1.95869 1.88716 1.87686 1.87819 1.95618 1.92606 1.94924 1.87219 1.88161 1.87488 3.12457 3.05415 1.65467 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-0.00001 0.00006 0.00000 0.00010 0.00008 0.00010 0.00010 0.00008 0.00009 0.00008 0.00006 0.00007 0.00007 0.00001 -0.00001 0.00013 0.00008 0.00005 0.00009 0.00004 0.00001 0.00032 0.00039 0.00038 0.00029 0.00036 0.00035 0.00026 0.00033 0.00033 0.00021 0.00021 0.00020 0.00023 0.00023 0.00022 0.00027 0.00027 0.00026 0.00005 0.00003 0.00006 0.00006 0.00004 0.00008 0.00006 0.00004 0.00007 -0.00043 -0.00042 -0.00043 -0.00042 -0.00041 -0.00042 -0.00043 -0.00042 -0.00043 0.00012 0.00004 0.00006 0.00015 0.00008 0.00009 0.00016 0.00008 0.00010 0.00037 0.00038 0.00039 0.00035 0.00036 0.00037 0.00034 0.00036 0.00037 0.00023 0.00021 0.00023 0.00022 0.00017 0.00016 0.00020 0.00018 0.00021 0.00019 0.00026 0.00024 0.00011 0.00009 0.00002 0.00000 -0.00006 -0.00006 -0.00005 0.00001 0.00002 0.00002 2.29711 2.29542 2.70361 3.61749 2.08268 2.08182 3.47401 2.88236 2.08336 2.08290 3.45000 2.88198 2.08079 2.08201 3.46276 2.88434 2.06278 2.66832 2.77371 2.79168 2.29295 2.54616 2.27991 2.53972 2.67269 2.67181 2.07111 2.08039 2.07765 2.07163 2.07916 2.07801 2.07719 2.07804 2.08120 2.07897 2.07805 2.08011 2.07929 2.07831 2.07922 2.06229 1.82651 1.92604 1.86756 1.94433 1.81529 1.84336 1.84563 1.94427 1.84453 1.93871 2.03435 1.87708 1.82556 1.93480 1.88554 1.94773 1.98613 1.86424 1.83860 1.93255 1.88294 1.94641 1.99170 1.78864 1.99121 1.94875 1.75716 1.78152 2.13181 2.22244 1.93075 2.12700 2.16322 1.98083 2.13771 2.02344 2.03260 1.85486 1.94010 1.94051 1.91333 1.92359 1.89150 1.85420 1.93739 1.93837 1.92308 1.92055 1.89048 1.91432 1.99083 2.00214 1.86939 1.85597 1.82138 1.93632 1.92266 1.95962 1.88271 1.88501 1.87471 1.92423 1.93607 1.95867 1.88716 1.87685 1.87820 1.95619 1.92606 1.94924 1.87219 1.88162 1.87487 3.12464 3.05415 1.65478 -2.55548 -0.35330 -0.53882 1.53411 -2.54689 -2.61933 -0.54640 1.65578 -1.18849 0.90814 3.00775 1.13836 -3.04820 -0.94859 -3.13895 -1.04232 1.05729 -1.08963 3.02445 1.08474 0.85984 -1.30927 3.03420 3.02263 0.85352 -1.08619 -1.07892 1.00648 3.09072 -3.12875 -1.04335 1.04090 1.04077 3.12618 -1.07276 1.05266 -3.10888 -1.14545 3.04860 -1.11293 0.85050 -1.06139 1.06026 3.02369 -1.04428 1.03924 3.12777 -3.13617 -1.05266 1.03588 1.00762 3.09114 -1.10352 -1.45653 2.70749 0.73445 2.84029 0.72112 -1.25192 0.66689 -1.45227 2.85788 -1.11448 0.97544 3.07702 0.95886 3.04878 -1.13283 3.09796 -1.09531 1.00627 -3.02913 0.19516 1.35204 -1.70686 -0.59762 2.62667 -0.05987 3.13799 1.83953 -1.24581 -2.50654 0.69131 3.09406 0.02988 3.12952 0.04325 3.10273 -1.08978 1.01456 3.05318 -1.14918 0.95974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001376 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.311742e-08 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 1 4 4 4 4 7 7 7 7 9 9 9 9 11 11 11 11 14 14 15 15 18 19 20 20 20 24 24 24 31 31 31 35 35 35 39 39 39 2 3 13 30 5 6 30 39 8 29 30 31 10 28 30 35 12 13 14 15 16 19 17 18 24 20 21 22 23 25 26 27 32 33 34 36 37 38 40 41 42 1.2156 1.2147 1.4307 1.9143 1.1021 1.1017 1.8384 1.5253 1.1025 1.1022 1.8257 1.5251 1.1011 1.1018 1.8324 1.5263 1.0916 1.412 1.4678 1.4773 1.2134 1.3474 1.2065 1.344 1.4143 1.4139 1.096 1.1009 1.0994 1.0963 1.1002 1.0996 1.0992 1.0997 1.1013 1.1001 1.0997 1.1007 1.1003 1.0998 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 13 5 5 5 6 6 30 8 8 8 29 29 30 10 10 10 28 28 30 12 12 12 13 13 14 11 11 16 11 11 17 15 14 19 19 19 21 21 22 18 18 18 25 25 26 1 1 1 4 4 7 7 7 7 32 32 33 9 9 9 36 36 37 4 4 4 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 15 15 15 18 19 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 3 13 30 13 30 30 6 30 39 30 39 39 29 30 31 30 31 31 28 30 35 30 35 35 13 14 15 14 15 15 16 19 19 17 18 18 24 20 21 22 23 22 23 23 25 26 27 26 27 27 4 7 9 7 9 9 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 118.1587 104.6514 110.3554 107.0054 111.3991 104.0099 105.6181 105.7453 111.3971 105.6859 111.0802 116.5591 107.549 104.5962 110.8558 108.032 111.5965 113.7988 106.8142 105.3447 110.7252 107.8847 111.5218 114.1148 102.4818 114.0889 111.655 100.6764 102.0712 122.1446 127.3356 110.6245 121.8681 123.9431 113.4934 122.4816 115.9345 116.4591 106.2757 111.1592 111.1832 109.6258 110.2138 108.3754 106.2376 111.0043 111.0607 110.1842 110.0396 108.3166 109.6808 114.0692 114.7131 107.1101 106.3367 104.3574 110.9426 110.1599 112.2788 107.8714 108.0032 107.4133 110.2504 110.9272 112.2246 108.1262 107.5363 107.6126 112.0811 110.3552 111.6835 107.2688 107.8082 107.4225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 13 11 8 -1 179.0248 -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 2 2 2 3 3 3 30 30 30 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 39 39 39 5 5 5 6 6 6 30 30 30 8 8 8 29 29 29 31 31 31 8 8 8 29 29 29 30 30 30 10 10 10 28 28 28 35 35 35 10 10 10 28 28 28 30 30 30 12 12 13 13 15 15 12 12 13 13 14 14 11 16 11 17 15 15 15 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 15 15 18 18 18 19 19 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 39 39 39 39 39 39 39 39 39 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 15 15 15 19 19 18 18 24 24 24 20 20 12 14 15 12 14 15 12 14 15 4 7 9 4 7 9 4 7 9 1 7 9 1 7 9 1 7 9 40 41 42 40 41 42 40 41 42 1 4 9 1 4 9 1 4 9 32 33 34 32 33 34 32 33 34 1 4 7 1 4 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0397224846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.90006099999994 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AuxInfo=1/0/N:31,35,39,20,24,7,9,4,11,14,15,1,16,17,19,18,30,13/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.4,13.1,14.1,17.4,18.2/rA:42nB4HHCHHCHCHCHH2C3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s1s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:.5285,-.243,1.8394;.4088,-1.3998,2.193;.8223,.5853,2.6779;3.3956,-.5687,.7961;3.7013,.1892,1.5356;3.3147,-1.5139,1.3562;1.2051,-1.2376,-1.0591;.1877,-.917,-1.3378;1.7673,1.532,-.4563;.8938,1.5917,-1.124;-2.0626,.3472,.838;-2.5604,.8067,1.6939;-.7599,.1152,1.3309;-1.7761,1.2788,-.2595;-2.5506,-1.026,.5961;-1.3334,1.0095,-1.3567;-3.3517,-1.59,1.3002;-1.9645,-1.6257,-.4541;-1.976,2.5518,.1341;-1.6778,3.5582,-.8131;-1.984,4.5076,-.3592;-.6003,3.5861,-1.0373;-2.2233,3.3933,-1.7533;-2.383,-2.9496,-.7232;-1.8417,-3.2654,-1.6227;-2.1438,-3.6175,.1178;-3.4672,-2.9929,-.9013;2.662,1.5595,-1.0987;1.8669,-1.0236,-1.9142;1.6773,-.129,.3124;1.226,-2.7171,-.6896;.5584,-2.9194,.1598;.8841,-3.3249,-1.5398;2.2353,-3.0659,-.4199;1.7615,2.6838,.5452;1.8626,3.6453,.0202;.8219,2.7029,1.1163;2.5889,2.6116,1.2675;4.4134,-.686,-.3338;4.5167,.2538,-.8967;5.4056,-.9357,.0694;4.1391,-1.4772,-1.0475; 0.4670849 0.3288495 0.2290551 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= 383 383 383 383 383 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= 383 383 383 383 383 MxSgAt= 42 MxSgA2= 42. 1 0.7562 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 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. 12685 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 4.23D-14 1.00D-09 XBig12= 2.37D-01 1.14D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.23D-14 1.00D-09 XBig12= 1.37D-02 2.62D-02. 123 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 5.74D-04 2.94D-03. 123 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 7.95D-06 4.40D-04. 123 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 1.00D-07 3.65D-05. 123 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 9.16D-10 2.50D-06. 123 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 7.30D-12 1.55D-07. 57 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 5.28D-14 1.25D-08. 2 vectors produced by pass 8 Test12= 4.23D-14 1.00D-09 XBig12= 5.76D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 920 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 183.164 0.454 174.895 -6.091 -3.665 174.551 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 B H H C H H C H C H C H H C C O O O O C H H H C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.10846 -0.00654 -0.00603 0.05067 0.00107 0.00083 0.01089 0.00008 0.00775 -0.00004 0.20422 -0.00470 -0.00683 -0.01504 -0.01841 0.00934 0.01515 -0.00047 0.01314 -0.00020 -0.00001 0.00044 0.00036 -0.00070 -0.00000 0.00028 0.00028 -0.00016 0.00021 -0.01636 -0.00078 0.00004 0.00002 0.00012 -0.00236 0.00017 0.00035 0.00008 0.02770 -0.00009 0.00021 -0.00009 155.56435 -29.24755 -26.93729 56.95805 4.80242 3.69982 12.24759 0.37574 8.71546 -0.19202 229.57751 -21.00408 -30.51358 -16.90882 -20.69970 -5.66142 -9.18680 0.28210 -7.96675 -0.22419 -0.03510 1.95843 1.60627 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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 5 1 1 6 1 1 6 1 6 1 6 1 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 0.087561921 0.031906191 0.178946528 0.003878892 -0.008953154 0.011807418 0.006148658 0.015300768 0.008423961 -0.324082028 0.038297056 0.041449478 -0.005188149 0.010452993 0.002775511 -0.006125312 -0.006842497 0.006628007 0.090191615 0.217880626 -0.210309181 0.000855339 0.001664355 -0.006698388 0.043148693 -0.303995681 -0.092617280 -0.000042652 -0.004193072 -0.005281854 -0.006364894 -0.000871502 0.002976625 -0.000001854 0.000080939 -0.000224376 0.007929784 0.001129903 0.000073809 0.000432963 -0.002144970 -0.001855074 0.000584014 0.001768034 -0.001107330 0.000264149 0.000490247 0.001342630 -0.000668427 -0.000557662 -0.000247832 0.000004187 -0.000387133 0.000906304 -0.000679429 0.001105988 0.000010780 0.000115928 -0.000409824 -0.000270490 -0.000023806 0.000052900 0.000001968 -0.000047011 0.000094676 0.000047405 -0.000024353 0.000030906 0.000056749 0.000572525 0.000765856 -0.000194338 -0.000188562 -0.000115067 0.000109621 0.000344251 -0.000225102 -0.000122326 0.000118537 -0.000221247 -0.000023829 0.008482712 -0.009493233 -0.002613704 0.010825432 0.006277286 -0.006625944 0.107436952 0.023159496 0.120187766 0.012238006 -0.006810619 -0.027043384 0.008514741 0.007300652 0.010651747 0.002841501 0.015428571 -0.013240857 -0.015613880 0.011099534 0.004422822 0.012132562 -0.009515262 -0.026854268 -0.000567374 -0.020268000 -0.005220173 0.006587434 -0.004171694 0.011772763 -0.017267822 -0.004999340 0.007545095 -0.007547456 0.005905866 0.020827582 -0.012731620 -0.015861381 -0.002666087 -0.013455110 0.012874796 -0.008124296 -0.000591058 -0.003031199 -0.019623555 0.324082028 0.055297697 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7564 0.7565 0.7565 0.7566 0.7567 0.7571 0.7570 0.7562 0.7567 0.7568 0.7570 0.7572 0.7572 0.7569 0.7570 0.7569 0.7569 0.7566 0.7568 0.7568 0.7570 0.7569 0.7568 0.7569 0.7569 0.7569 0.7568 0.7570 0.7569 0.7566 0.7569 0.7569 0.7569 0.7568 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 open 1 1 1 -1100.41889429474 -1100.41889490024 -0.000000605495 -1100.41889493751 -0.000000037268 -1100.41889494027 -0.000000002759 -1100.41889494155 -0.000000001284 -1100.41889494163 -0.000000000081 -1100.41889494169 -0.000000000061 -1100.41889494167 0.000000000025 -1100.41889494 8 0.7569 1.091515161384e+03 -5.603845749070e+03 1.898969022176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572559196 LenY= 1572411299 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. 0.7569 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H H C H H C H C H C H H C C O O O O C H H H C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.12978 -0.00431 -0.00398 0.03349 -0.00024 -0.00005 0.00263 -0.00005 0.00348 -0.00005 0.21913 -0.00643 0.00052 -0.02228 -0.02602 0.01955 0.02270 -0.00421 0.00440 -0.00126 -0.00000 0.00063 0.00049 -0.00038 0.00002 0.00029 0.00021 -0.00017 -0.00020 -0.01487 -0.00007 0.00004 0.00009 0.00001 -0.00017 0.00002 -0.00003 0.00002 0.00760 -0.00006 0.00067 -0.00004 186.15901 -19.28736 -17.77352 37.64489 -1.09506 -0.20448 2.95343 -0.23648 3.91455 -0.23968 246.33970 -28.72004 2.33119 -25.04907 -29.24887 -11.85067 -13.75799 2.55049 -2.67015 -1.42137 -0.02011 2.80885 2.19343 -0.43262 0.07034 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AuxInfo=1/0/N:31,35,39,20,24,7,9,4,11,14,15,1,16,17,19,18,30,13/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.4,13.1,14.1,17.4,18.2/rA:42nB4HHCHHCHCHCHH2C3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s1s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:-1.4449,.1861,1.7321;-1.618,1.3645,1.9753;-1.6573,-.619,2.6165;-4.1649,-.2168,.3704;-4.3916,-.9638,1.1484;-4.3561,.7633,.8356;-1.9547,.7765,-1.3077;-.8661,.6697,-1.4453;-1.9863,-1.9932,-.4844;-1.0445,-1.9088,-1.0487;1.3156,.1115,1.0696;1.7902,-.1577,2.015;-.0573,.0853,1.3989;1.3708,-.943,.0501;1.5271,1.5358,.7395;1.0197,-.8653,-1.1088;2.0972,2.317,1.4607;.961,1.9063,-.4218;1.7862,-2.105,.5911;1.8274,-3.2232,-.2732;2.2698,-4.0423,.3052;.8164,-3.5076,-.6034;2.4371,-3.0145,-1.164;1.1189,3.2651,-.781;.638,3.3815,-1.7593;.6417,3.9263,-.0424;2.1828,3.5347,-.8497;-2.7686,-2.2691,-1.2095;-2.4455,.3546,-2.1999;-2.3463,-.2993,.1145;-2.3345,2.2383,-1.0965;-1.8349,2.6497,-.208;-2.0272,2.839,-1.9649;-3.4201,2.3736,-.9698;-1.8596,-3.0333,.6255;-1.6889,-4.0311,.1946;-1.0152,-2.7983,1.2894;-2.7661,-3.0912,1.2472;-5.0372,-.4174,-.8647;-4.8685,-1.3975,-1.3355;-6.1018,-.3642,-.5938;-4.8513,.3571,-1.6238; 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 11 1 1 12 1 1 12 1 12 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PEt3_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 11 11 11 11 14 14 15 15 18 19 20 20 20 24 24 24 31 31 31 35 35 35 39 39 39 2 3 13 30 5 6 30 39 8 29 30 31 10 28 30 35 12 13 14 15 16 19 17 18 24 20 21 22 23 25 26 27 32 33 34 36 37 38 40 41 42 1.2156 1.2147 1.4307 1.9143 1.1021 1.1017 1.8384 1.5253 1.1025 1.1022 1.8257 1.5251 1.1011 1.1018 1.8324 1.5263 1.0916 1.412 1.4678 1.4773 1.2134 1.3474 1.2065 1.344 1.4143 1.4139 1.096 1.1009 1.0994 1.0963 1.1002 1.0996 1.0992 1.0997 1.1013 1.1001 1.0997 1.1007 1.1003 1.0998 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 13 5 5 5 6 6 30 8 8 8 29 29 30 10 10 10 28 28 30 12 12 12 13 13 14 11 11 16 11 11 17 15 14 19 19 19 21 21 22 18 18 18 25 25 26 1 1 1 4 4 7 7 7 7 32 32 33 9 9 9 36 36 37 4 4 4 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 15 15 15 18 19 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 3 13 30 13 30 30 6 30 39 30 39 39 29 30 31 30 31 31 28 30 35 30 35 35 13 14 15 14 15 15 16 19 19 17 18 18 24 20 21 22 23 22 23 23 25 26 27 26 27 27 4 7 9 7 9 9 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 118.1587 104.6514 110.3554 107.0054 111.3991 104.0099 105.6181 105.7453 111.3971 105.6859 111.0802 116.5591 107.549 104.5962 110.8558 108.032 111.5965 113.7988 106.8142 105.3447 110.7252 107.8847 111.5218 114.1148 102.4818 114.0889 111.655 100.6764 102.0712 122.1446 127.3356 110.6245 121.8681 123.9431 113.4934 122.4816 115.9345 116.4591 106.2757 111.1592 111.1832 109.6258 110.2138 108.3754 106.2376 111.0043 111.0607 110.1842 110.0396 108.3166 109.6808 114.0692 114.7131 107.1101 106.3367 104.3574 110.9426 110.1599 112.2788 107.8714 108.0032 107.4133 110.2504 110.9272 112.2246 108.1262 107.5363 107.6126 112.0811 110.3552 111.6835 107.2688 107.8082 107.4225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 13 13 11 11 8 8 -1 -2 179.0248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9898 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 2 2 3 3 3 30 30 30 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 39 39 39 5 5 5 6 6 6 30 30 30 8 8 8 29 29 29 31 31 31 8 8 8 29 29 29 30 30 30 10 10 10 28 28 28 35 35 35 10 10 10 28 28 28 30 30 30 12 12 13 13 15 15 12 12 13 13 14 14 11 16 11 17 15 15 15 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 39 39 39 39 39 39 39 39 39 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 15 15 15 19 19 18 18 24 24 24 20 20 20 12 14 15 12 14 15 12 14 15 4 7 9 4 7 9 4 7 9 1 7 9 1 7 9 1 7 9 40 41 42 40 41 42 40 41 42 1 4 9 1 4 9 1 4 9 32 33 34 32 33 34 32 33 34 1 4 7 1 4 7 1 4 7 36 37 38 36 37 38 36 37 38 16 19 16 19 16 19 17 18 17 18 17 18 20 20 24 24 25 26 27 21 22 23 94.8058 -146.4227 -20.2481 -30.8778 87.8936 -145.9317 -150.0812 -31.3098 94.8649 -68.0996 52.0315 172.3321 65.2153 -174.6536 -54.3531 -179.8539 -59.7227 60.5778 -62.4496 173.2658 62.1288 49.2484 -75.0362 173.8268 173.1685 48.8839 -62.2531 -61.8301 57.6548 177.0739 -179.2776 -59.7926 59.6265 59.6163 179.1013 -61.4796 60.31 -178.1273 -65.6331 174.6684 -63.7688 48.7254 -60.8164 60.7463 173.2405 -59.8083 59.5678 179.2326 -179.6654 -60.2892 59.3755 57.7569 177.1331 -63.2022 -83.4598 155.1254 42.0776 162.7278 41.3129 -71.7348 38.2011 -83.2138 163.7385 -63.8761 55.8667 176.2775 54.9187 174.6615 -64.9277 177.4804 -62.7768 57.6339 -173.5693 11.1696 77.4528 -97.8084 -34.2508 150.488 -3.4414 179.7829 105.3854 -71.3903 -143.629 39.5953 177.2707 1.7067 179.3073 2.4781 177.7765 -62.4367 58.1329 174.9336 -65.8442 54.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01401 0.00134 0.00168 0.00220 0.00230 0.00275 0.00302 0.00315 0.00347 0.00412 0.00504 0.00590 0.00855 0.01809 0.01914 0.02273 0.02459 0.02562 0.02668 0.02902 0.02913 0.03135 0.03264 0.03415 0.03591 0.03690 0.03830 0.03947 0.04125 0.04388 0.04475 0.04508 0.04527 0.04537 0.04569 0.04758 0.04845 0.05183 0.05462 0.06130 0.06656 0.06663 0.06789 0.07849 0.08228 0.08255 0.08488 0.08503 0.09131 0.09982 0.10236 0.10450 0.10797 0.11467 0.12037 0.12119 0.12259 0.12554 0.13320 0.13360 0.14236 0.14571 0.14702 0.15210 0.15852 0.16150 0.16248 0.17739 0.18162 0.18899 0.18936 0.18961 0.19016 0.19107 0.19999 0.22116 0.22992 0.23072 0.23354 0.23778 0.24186 0.25935 0.26091 0.27088 0.29001 0.31358 0.31442 0.31733 0.33902 0.34001 0.34012 0.34068 0.34149 0.34224 0.34276 0.34305 0.34367 0.34382 0.34483 0.34544 0.34577 0.34597 0.34626 0.34637 0.34804 0.34872 0.34891 0.35381 0.35502 0.36468 0.36879 0.39656 0.40173 0.41072 0.46220 0.49250 0.50941 0.83754 0.87942 0.92105 R18 R3 D84 D77 D74 1 0.68702 -0.59182 -0.12796 0.12590 -0.10397 A2 D83 D79 D78 A25 Angle between quadratic step and forces= 75.47 degrees. 1 2 0.00068092 0.00000029 0.00000019 0.00000002 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 2.29711 2.29542 2.70355 3.61751 2.08268 2.08182 3.47405 2.88236 2.08336 2.08289 3.45003 2.88198 2.08078 2.08201 3.46278 2.88435 2.06278 2.66836 2.77371 2.79167 2.29295 2.54616 2.27991 2.53972 2.67269 2.67182 2.07111 2.08039 2.07765 2.07163 2.07916 2.07801 2.07719 2.07804 2.08120 2.07897 2.07805 2.08011 2.07929 2.07831 2.07922 2.06226 1.82651 1.92606 1.86760 1.94428 1.81532 1.84338 1.84560 1.94425 1.84457 1.93872 2.03434 1.87708 1.82555 1.93480 1.88551 1.94773 1.98616 1.86426 1.83861 1.93252 1.88294 1.94642 1.99168 1.78864 1.99123 1.94875 1.75713 1.78148 2.13182 2.22243 1.93076 2.12700 2.16322 1.98083 2.13771 2.02344 2.03260 1.85486 1.94009 1.94051 1.91333 1.92359 1.89151 1.85420 1.93739 1.93837 1.92308 1.92055 1.89048 1.91429 1.99088 2.00212 1.86942 1.85593 1.82138 1.93631 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3.876831 4.467205 6.733841 7.590435 5.673901 6.573094 6.903418 6.018889 7.850898 6.134155 7.417794 7.697173 8.589782 6.935371 8.043598 6.694054 6.268785 6.738944 7.757222 3.377239 2.473828 3.118850 3.186127 4.044641 3.775132 2.557788 5.050090 5.706380 5.758365 4.947820 1.100274 1.778145 1.773352 0.000000 C11H25BO4P(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 0 237.90006099999994 AuxInfo=1/0/N:31,35,39,20,24,7,9,4,11,14,15,1,16,17,19,18,30,13/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.4,13.1,14.1,17.4,18.2/rA:42nB4HHCHHCHCHCHH2C3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s1s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:.5285,-.243,1.8394;.4088,-1.3998,2.193;.8223,.5853,2.6779;3.3956,-.5687,.7961;3.7013,.1892,1.5356;3.3147,-1.5139,1.3562;1.2051,-1.2376,-1.0591;.1877,-.917,-1.3378;1.7673,1.532,-.4563;.8938,1.5917,-1.124;-2.0626,.3472,.838;-2.5604,.8067,1.6939;-.7599,.1152,1.3309;-1.7761,1.2788,-.2595;-2.5506,-1.026,.5961;-1.3334,1.0095,-1.3567;-3.3517,-1.59,1.3002;-1.9645,-1.6257,-.4541;-1.976,2.5518,.1341;-1.6778,3.5582,-.8131;-1.984,4.5076,-.3592;-.6003,3.5861,-1.0373;-2.2233,3.3933,-1.7533;-2.383,-2.9496,-.7232;-1.8417,-3.2654,-1.6227;-2.1438,-3.6175,.1178;-3.4672,-2.9929,-.9013;2.662,1.5595,-1.0987;1.8669,-1.0236,-1.9142;1.6773,-.129,.3124;1.226,-2.7171,-.6896;.5584,-2.9194,.1598;.8841,-3.3249,-1.5398;2.2353,-3.0659,-.4199;1.7615,2.6838,.5452;1.8626,3.6453,.0202;.8219,2.7029,1.1163;2.5889,2.6116,1.2675;4.4134,-.686,-.3338;4.5167,.2538,-.8967;5.4056,-.9357,.0694;4.1391,-1.4772,-1.0475; 0.4670849 0.3288495 0.2290551 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= 383 383 383 383 383 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1100.41889494170 -1100.41889494 1 0.7569 1.091515161449e+03 -5.603845751392e+03 1.898969024432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572559196 LenY= 1572411299 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. 0.7569 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 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. 12692 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.23D-14 1.00D-09 XBig12= 1.56D+02 3.93D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.23D-14 1.00D-09 XBig12= 1.63D+01 6.90D-01. 126 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 4.50D-01 1.36D-01. 126 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 1.02D-02 1.62D-02. 126 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 1.23D-04 8.67D-04. 126 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 1.17D-06 8.33D-05. 123 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 1.09D-08 6.45D-06. 53 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 8.40D-11 6.45D-07. 4 vectors produced by pass 8 Test12= 4.23D-14 1.00D-09 XBig12= 6.31D-13 5.02D-08. 3 vectors produced by pass 9 Test12= 4.23D-14 1.00D-09 XBig12= 5.50D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 939 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.154 -1.115 183.681 0.346 -0.372 149.173 192.890 0.556 184.610 -5.156 -1.497 184.781 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 B H H C H H C H C H C H H C C O O O O C H H H C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.12979 -0.00431 -0.00398 0.03349 -0.00024 -0.00005 0.00263 -0.00005 0.00348 -0.00005 0.21913 -0.00643 0.00052 -0.02228 -0.02602 0.01955 0.02270 -0.00421 0.00440 -0.00126 -0.00000 0.00063 0.00049 -0.00038 0.00002 0.00029 0.00021 -0.00017 -0.00020 -0.01487 -0.00007 0.00004 0.00009 0.00001 -0.00017 0.00002 -0.00003 0.00002 0.00760 -0.00006 0.00067 -0.00004 186.15918 -19.28742 -17.77362 37.64493 -1.09507 -0.20449 2.95344 -0.23648 3.91456 -0.23969 246.33960 -28.71998 2.33132 -25.04898 -29.24867 -11.85064 -13.75783 2.55045 -2.67013 -1.42136 -0.02012 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0.000000128 0.000006565 0.000000192 0.000001985 0.000001185 -0.000001822 0.000000510 0.000000523 0.000002039 0.000006950 -0.000003217 0.000001486 -0.000001151 -0.000000414 0.000000574 0.000001028 0.000003697 0.000000820 -0.000003486 -0.000001062 0.000004498 -0.000001454 0.000004588 -0.000001622 -0.000001832 -0.000000635 -0.000001440 0.000000855 -0.000000614 0.000000365 0.000000264 -0.000001684 237.90006099999994 AuxInfo=1/0/N:31,35,39,20,24,7,9,4,11,14,15,1,16,17,19,18,30,13/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.4,13.1,14.1,17.4,18.2/rA:42nB4HHCHHCHCHCHH2C3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s1s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:-1.4449,.1861,1.7321;-1.618,1.3645,1.9753;-1.6573,-.619,2.6165;-4.1649,-.2168,.3704;-4.3916,-.9638,1.1484;-4.3561,.7633,.8356;-1.9547,.7765,-1.3077;-.8661,.6697,-1.4453;-1.9863,-1.9932,-.4844;-1.0445,-1.9088,-1.0487;1.3156,.1115,1.0696;1.7902,-.1577,2.015;-.0573,.0853,1.3989;1.3708,-.943,.0501;1.5271,1.5358,.7395;1.0197,-.8653,-1.1088;2.0972,2.317,1.4607;.961,1.9063,-.4218;1.7862,-2.105,.5911;1.8274,-3.2232,-.2732;2.2698,-4.0423,.3052;.8164,-3.5076,-.6034;2.4371,-3.0145,-1.164;1.1189,3.2651,-.781;.638,3.3815,-1.7593;.6417,3.9263,-.0424;2.1828,3.5347,-.8497;-2.7686,-2.2691,-1.2095;-2.4455,.3546,-2.1999;-2.3463,-.2993,.1145;-2.3345,2.2383,-1.0965;-1.8349,2.6497,-.208;-2.0272,2.839,-1.9649;-3.4201,2.3736,-.9698;-1.8596,-3.0333,.6255;-1.6889,-4.0311,.1946;-1.0152,-2.7983,1.2894;-2.7661,-3.0912,1.2472;-5.0372,-.4174,-.8647;-4.8685,-1.3975,-1.3355;-6.1018,-.3642,-.5938;-4.8513,.3571,-1.6238; Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C11H25BO4P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.90006099999994 AuxInfo=1/0/N:31,35,39,20,24,7,9,4,11,14,15,1,16,17,19,18,30,13/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.4,13.1,14.1,17.4,18.2/rA:42nB4HHCHHCHCHCHH2C3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s1s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:-1.4449,.1861,1.7321;-1.618,1.3645,1.9753;-1.6573,-.619,2.6165;-4.1649,-.2168,.3704;-4.3916,-.9638,1.1484;-4.3561,.7633,.8356;-1.9547,.7765,-1.3077;-.8661,.6697,-1.4453;-1.9863,-1.9932,-.4844;-1.0445,-1.9088,-1.0487;1.3156,.1115,1.0696;1.7902,-.1577,2.015;-.0573,.0853,1.3989;1.3708,-.943,.0501;1.5271,1.5358,.7395;1.0197,-.8653,-1.1088;2.0972,2.317,1.4607;.961,1.9063,-.4218;1.7862,-2.105,.5911;1.8274,-3.2232,-.2732;2.2698,-4.0423,.3052;.8164,-3.5076,-.6034;2.4371,-3.0145,-1.164;1.1189,3.2651,-.781;.638,3.3815,-1.7593;.6417,3.9263,-.0424;2.1828,3.5347,-.8497;-2.7686,-2.2691,-1.2095;-2.4455,.3546,-2.1999;-2.3463,-.2993,.1145;-2.3345,2.2383,-1.0965;-1.8349,2.6497,-.208;-2.0272,2.839,-1.9649;-3.4201,2.3736,-.9698;-1.8596,-3.0333,.6255;-1.6889,-4.0311,.1946;-1.0152,-2.7983,1.2894;-2.7661,-3.0912,1.2472;-5.0372,-.4174,-.8647;-4.8685,-1.3975,-1.3355;-6.1018,-.3642,-.5938;-4.8513,.3571,-1.6238; chk=PEt3_2COOMe_TS.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 11 1 1 12 1 1 12 1 12 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PEt3_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 999 A 888 A 888 1310 999 72 71 1512.9812754683 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 -0.0386049000 0.000000 1.215578 0.000000 1.214685 2.084873 0.000000 3.068329 3.400446 3.390332 0.000000 3.216491 3.714535 3.122552 1.102107 0.000000 3.100246 3.026146 3.516426 1.101653 1.755571 0.000000 3.138210 3.352154 4.175482 2.947485 3.872907 3.218800 0.000000 3.265698 3.570521 4.334182 3.868481 4.671740 4.170344 1.102464 0.000000 3.155217 4.178514 3.407702 2.938121 3.084011 3.867403 2.889634 3.044593 0.000000 3.504489 4.493043 3.933516 3.822719 4.113733 4.653715 2.847136 2.614953 1.101103 0.000000 2.839880 3.316027 3.429965 5.534650 5.808125 5.713803 4.097365 3.375826 4.212738 3.760144 0.000000 3.265610 3.732808 3.529859 6.178289 6.294066 6.325800 5.092854 4.440103 4.886568 4.526426 1.091577 0.000000 1.430658 2.098610 2.130427 4.245221 4.466541 4.388270 3.376936 3.014231 3.404222 3.307887 1.412035 1.962561 0.000000 3.468735 4.238326 3.982557 5.592267 5.866118 6.027057 3.982321 3.136994 3.557876 2.823762 1.467783 2.157270 2.217242 0.000000 3.411678 3.383448 4.278604 5.967086 6.437823 5.934420 4.109721 3.354163 5.127901 4.655700 1.477290 2.136367 2.246931 2.577622 0.000000 3.905127 4.630371 4.593964 5.430294 5.863964 5.944047 3.403198 2.454705 3.270752 2.313740 2.405604 3.294353 2.889996 1.213377 3.072224 0.000000 4.142597 3.869699 4.904323 6.842732 7.277767 6.667062 5.143436 4.465373 6.247932 5.833088 2.372417 2.554515 3.102558 3.625663 1.206478 4.229703 0.000000 3.658828 3.562434 4.739643 5.604523 6.273276 5.582077 3.250044 2.432102 4.888479 4.355507 2.360416 3.299362 2.769125 2.917089 1.343961 2.856091 2.236820 0.000000 4.122059 5.053871 4.262474 6.247387 6.307013 6.783435 5.089468 4.345204 3.924462 3.277296 2.315817 2.412405 2.974650 1.347368 3.652966 2.239194 4.517387 4.218696 0.000000 5.133445 6.162178 5.222580 6.734967 6.767658 7.440213 5.601029 4.876818 4.012694 3.252225 3.631066 3.825533 4.158610 2.347763 4.874737 2.628722 5.811420 5.204256 1.413865 0.000000 5.806415 6.865627 5.699432 7.486219 7.386595 8.202267 6.608183 5.924616 4.789207 4.167671 4.329939 4.271301 4.862991 3.237080 5.644020 3.695317 6.465728 6.134111 2.017116 1.095984 0.000000 4.920526 6.026014 4.983107 6.049056 6.055002 6.860487 5.150571 4.581444 3.187924 2.493518 4.018143 4.361933 4.204970 2.703923 5.267221 2.697838 6.310839 5.418877 2.081984 1.100893 1.795455 0.000000 5.805299 6.743468 6.065900 7.332670 7.495571 8.026088 5.803493 4.956224 4.590372 3.654842 4.002316 4.322794 4.732828 2.627208 5.015642 2.575172 5.952306 5.190818 2.081155 1.099445 1.800738 1.784338 0.000000 4.729631 4.324395 5.859776 6.431854 7.209204 6.232871 3.989717 3.334310 6.113974 5.614418 3.661854 4.470361 4.030729 4.296838 2.338621 4.144597 2.623226 1.414325 5.582648 6.546581 7.476807 6.781783 6.427953 0.000000 5.170923 4.806740 6.357624 6.367995 7.254868 6.207222 3.702969 3.116778 6.115508 5.596666 4.376594 5.300792 4.617596 4.744673 3.231201 4.313198 3.691959 2.017222 6.078115 6.873428 7.876329 6.987603 6.670827 1.096259 0.000000 4.635954 3.967406 5.745869 6.359227 7.117993 5.979448 4.273617 3.853199 6.491766 6.156688 4.030381 4.714983 4.161644 4.924516 2.666447 4.923393 2.639636 2.079996 6.171540 7.250823 8.140664 7.457102 7.256537 1.100243 1.801293 0.000000 5.571252 5.209242 6.634293 7.473671 8.212888 7.299182 4.993608 4.225901 6.933422 6.331389 4.019224 4.689803 4.687446 4.638836 2.636485 4.558468 2.613048 2.080211 5.834257 6.791672 7.664948 7.177790 6.561671 1.099634 1.799206 1.783303 0.000000 4.053770 4.966873 4.312316 2.942379 3.146025 3.987251 3.154007 3.508853 1.101750 1.768652 5.248057 5.969807 4.438343 4.525423 6.060391 4.041264 7.199907 5.653764 4.900597 4.786463 5.551929 3.841068 5.259022 6.776753 6.620897 7.167708 7.637389 0.000000 4.060760 4.374556 4.976599 3.144768 4.091067 3.609992 1.102220 1.778513 2.943815 2.900169 4.989411 5.997406 4.327551 4.616264 5.080924 3.832204 6.155217 4.144105 5.634410 5.896620 6.916781 5.301457 6.021960 4.815500 4.343230 5.190622 5.775499 2.822999 0.000000 1.914304 2.600200 2.614733 1.838388 2.386193 2.385042 1.825675 2.358592 1.832423 2.374462 3.806599 4.554392 2.652805 3.772923 4.331354 3.625779 5.329323 4.011306 4.534919 5.110678 5.945979 4.561961 5.646951 5.051186 5.095558 5.177679 6.011756 2.410732 2.407028 0.000000 3.606067 3.273063 4.733808 3.395599 4.418718 3.161610 1.525080 2.176803 4.289750 4.343387 4.747498 5.695216 4.006054 5.016445 4.333118 4.569799 5.117167 3.380237 6.220354 6.915721 7.912674 6.571693 7.096876 3.616623 3.252979 3.580262 4.706097 4.529718 2.185905 2.811767 0.000000 3.159915 2.542747 4.323567 3.739041 4.629687 3.317246 2.175427 2.527797 4.653583 4.702239 4.242677 5.095504 3.509711 4.821860 3.666209 4.616801 4.284451 2.900945 6.029741 6.921472 7.867278 6.715481 7.158722 3.071184 3.009530 2.791201 4.163751 5.105815 3.099633 3.010275 1.099200 0.000000 4.587371 4.226865 5.751769 4.400138 5.453805 4.192247 2.165888 2.514721 5.054063 4.934215 5.274625 6.276306 4.772677 5.468996 4.652366 4.872170 5.386806 3.490060 6.746706 7.380343 8.424325 7.086526 7.405103 3.388399 2.727641 3.464295 4.410415 5.216599 2.530261 3.778100 1.099653 1.777458 0.000000 3.998258 3.597121 4.992358 3.010136 4.070443 2.593931 2.193696 3.106815 4.621700 4.897771 5.630536 6.516382 4.706962 5.915431 5.300730 5.497370 6.029182 4.439938 7.042700 7.703562 8.669690 7.257440 7.960938 4.629622 4.255311 4.446290 5.723218 4.694289 2.557207 3.077769 1.101322 1.780296 1.773979 0.000000 3.429443 4.606599 3.135924 3.648531 3.311640 4.548689 4.273230 4.357495 1.526332 2.175232 4.490954 4.849876 3.684109 3.890453 5.688492 3.999759 6.706702 5.783840 3.762360 3.799703 4.262943 2.982689 4.654501 7.107755 7.285210 7.425578 7.852097 2.185721 4.450163 2.823630 5.566042 5.743820 6.420403 5.849270 0.000000 4.495307 5.682217 4.184348 4.550812 4.197877 5.523652 5.043822 5.046189 2.168506 2.542648 5.191621 5.515537 4.588831 4.349515 6.452039 4.365454 7.499033 6.531062 3.992945 3.638107 3.960234 2.680972 4.461276 7.878468 8.011103 8.295070 8.562762 2.498382 5.053765 3.790116 6.433454 6.694460 7.209406 6.735891 1.100146 0.000000 3.047491 4.261718 2.631122 4.174854 3.845183 4.904346 4.517385 4.419095 2.176684 2.501784 3.734599 3.920363 3.040526 3.266578 5.054631 3.691663 5.990180 5.382108 2.969212 3.271456 3.647897 2.727780 4.240777 6.753233 7.086390 7.052624 7.410067 3.098302 4.915511 3.065546 5.727217 5.709168 6.587383 6.134805 1.099659 1.781103 0.000000 3.566683 4.658454 3.035798 3.314718 2.679110 4.189809 4.705830 5.000453 2.193692 3.103715 5.191210 5.473101 4.177461 4.812621 6.332279 4.983706 7.276394 6.453871 4.703936 4.840380 5.210777 4.053749 5.735258 7.720759 7.907106 7.907085 8.531748 2.590637 4.884591 3.042080 5.838087 5.995201 6.784576 5.933488 1.100746 1.775309 1.775783 0.000000 4.473410 4.788671 4.856154 1.525282 2.183507 2.179190 3.335180 4.349395 3.454809 4.266081 6.661740 7.414384 5.493298 6.494218 7.034010 6.078293 7.986472 6.447834 7.178190 7.439407 8.240166 6.624394 7.918337 7.173965 6.887646 7.196804 8.230873 2.948603 3.015962 2.865949 3.796212 4.482506 4.568854 3.227292 4.377252 5.039037 5.146418 4.094765 0.000000 4.861924 5.399582 5.151259 2.190656 2.566117 3.105664 3.635562 4.506107 3.063704 3.868659 6.804728 7.556539 5.729215 6.407404 7.335706 5.916521 8.374795 6.762667 6.964052 7.021169 7.787304 6.107964 7.484422 7.609000 7.303416 7.770308 8.618767 2.277105 3.112622 3.109678 4.438197 5.182046 5.139734 4.056157 3.946458 4.403065 4.868349 3.736182 1.100314 0.000000 5.234393 5.449154 5.488543 2.168646 2.513901 2.522304 4.359945 5.404325 4.427525 5.307407 7.616476 8.314570 6.380408 7.522547 7.974127 7.157606 8.867542 7.420805 8.164285 8.434966 9.188040 7.598888 8.958931 8.083668 7.798277 8.011701 9.159744 3.888180 4.057702 3.822276 4.606329 5.238192 5.361168 3.850704 5.158186 5.791504 5.945213 4.685400 1.099793 1.771636 0.000000 4.784759 4.941902 5.397544 2.185687 3.104982 2.541448 2.943803 4.001414 3.876831 4.467205 6.733841 7.590435 5.673901 6.573094 6.903418 6.018889 7.850898 6.134155 7.417794 7.697173 8.589782 6.935371 8.043598 6.694054 6.268785 6.738944 7.757222 3.377239 2.473828 3.118850 3.186127 4.044641 3.775132 2.557788 5.050090 5.706380 5.758365 4.947820 1.100274 1.778145 1.773352 0.000000 C11H25BO4P(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 0 237.90006099999994 AuxInfo=1/0/N:31,35,39,20,24,7,9,4,11,14,15,1,16,17,19,18,30,13/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.4,13.1,14.1,17.4,18.2/rA:42nB4HHCHHCHCHCHH2C3C3O1O1OOCHHHCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s1s11;s11;s11;s14;s15;s15;s14;s19;s20;s20;s20;s18;s24;s24;s24;s9;s7;s1s4s7s9;s7;s31;s31;s31;s9;s35;s35;s35;s4;s39;s39;s39;/rC:.5285,-.243,1.8394;.4088,-1.3998,2.193;.8223,.5853,2.6779;3.3956,-.5687,.7961;3.7013,.1892,1.5356;3.3147,-1.5139,1.3562;1.2051,-1.2376,-1.0591;.1877,-.917,-1.3378;1.7673,1.532,-.4563;.8938,1.5917,-1.124;-2.0626,.3472,.838;-2.5604,.8067,1.6939;-.7599,.1152,1.3309;-1.7761,1.2788,-.2595;-2.5506,-1.026,.5961;-1.3334,1.0095,-1.3567;-3.3517,-1.59,1.3002;-1.9645,-1.6257,-.4541;-1.976,2.5518,.1341;-1.6778,3.5582,-.8131;-1.984,4.5076,-.3592;-.6003,3.5861,-1.0373;-2.2233,3.3933,-1.7533;-2.383,-2.9496,-.7232;-1.8417,-3.2654,-1.6227;-2.1438,-3.6175,.1178;-3.4672,-2.9929,-.9013;2.662,1.5595,-1.0987;1.8669,-1.0236,-1.9142;1.6773,-.129,.3124;1.226,-2.7171,-.6896;.5584,-2.9194,.1598;.8841,-3.3249,-1.5398;2.2353,-3.0659,-.4199;1.7615,2.6838,.5452;1.8626,3.6453,.0202;.8219,2.7029,1.1163;2.5889,2.6116,1.2675;4.4134,-.686,-.3338;4.5167,.2538,-.8967;5.4056,-.9357,.0694;4.1391,-1.4772,-1.0475; 0.4670849 0.3288495 0.2290551 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= 989 989 989 989 989 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1100.96507480477 -1101.06869395597 -0.103619151204 -1101.38913093024 -0.320436974265 -1101.39047010090 -0.001339170655 -1101.39051935495 -0.000049254056 -1101.39054183195 -0.000022476994 -1101.39054307813 -0.000001246183 -1101.39054327373 -0.000000195603 -1101.39054331717 -0.000000043433 -1101.39054333013 -0.000000012968 -1101.39054333546 -0.000000005330 -1101.39054333644 -0.000000000974 -1101.39054333687 -0.000000000434 -1101.39054333694 -0.000000000072 -1101.39054334 14 0.7571 1.096667234101e+03 -5.610841466853e+03 1.899841018847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570846354 LenY= 1569847354 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. 0.7571 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 B H H C H H C H C H C H H C C O O O O C H H H C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.07635 -0.00432 -0.00393 0.02647 -0.00026 -0.00003 0.00185 -0.00003 0.00263 -0.00004 0.14790 -0.00637 0.00002 -0.01937 -0.02002 0.00635 0.00812 -0.00393 0.00128 -0.00090 -0.00001 0.00067 0.00050 -0.00028 0.00001 0.00032 0.00022 -0.00018 -0.00021 -0.01467 -0.00001 0.00004 0.00009 0.00000 -0.00019 0.00002 -0.00003 0.00002 0.00645 -0.00007 0.00073 -0.00006 109.51659 -19.30393 -17.54472 29.75222 -1.17872 -0.12558 2.08146 -0.14418 2.96038 -0.17521 166.26479 -28.47396 0.10292 -21.78092 -22.50967 -3.85111 -4.92266 2.38118 -0.77410 -1.00680 -0.05109 2.99602 2.23035 -0.31815 0.05136 1.43588 1.00137 -0.81476 -0.94477 -26.56589 -0.00820 0.17552 0.41837 0.00465 -0.21184 0.07382 -0.13659 0.08795 7.24926 -0.32960 3.25935 -0.25477 39.07824 -6.88812 -6.26039 10.61633 -0.42060 -0.04481 0.74272 -0.05145 1.05634 -0.06252 59.32741 -10.16022 0.03672 -7.77197 -8.03201 -1.37417 -1.75653 0.84966 -0.27622 -0.35925 -0.01823 1.06906 0.79584 -0.11352 0.01833 0.51236 0.35732 -0.29073 -0.33712 -9.47937 -0.00293 0.06263 0.14928 0.00166 -0.07559 0.02634 -0.04874 0.03138 2.58672 -0.11761 1.16302 -0.09091 36.53080 -6.43910 -5.85229 9.92427 -0.39318 -0.04189 0.69430 -0.04809 0.98748 -0.05844 55.45997 -9.49789 0.03433 -7.26533 -7.50842 -1.28459 -1.64202 0.79428 -0.25821 -0.33583 -0.01704 0.99937 0.74396 -0.10612 0.01713 0.47896 0.33402 -0.27177 -0.31514 -8.86143 -0.00274 0.05855 0.13955 0.00155 -0.07066 0.02462 -0.04556 0.02934 2.41809 -0.10994 1.08720 -0.08498 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 0.196209 -0.000838 0.000076 0.029524 0.004490 0.002297 -0.000464 -0.001309 0.001593 0.000919 0.373335 0.007876 0.109478 0.028967 0.002560 0.171010 0.056747 0.003362 0.064422 -0.001205 -0.001151 -0.001245 -0.001507 -0.001006 -0.000991 -0.001140 -0.000687 0.000636 -0.000123 -0.053024 -0.000931 -0.001577 -0.000690 -0.000272 0.000833 -0.000111 -0.001097 0.000596 0.005036 0.000858 0.001742 0.000431 -0.110913 0.017669 -0.001855 -0.014082 -0.002814 0.000204 -0.001029 -0.002431 -0.000547 -0.001879 -0.218242 -0.019320 -0.063366 -0.019578 0.002615 -0.111767 -0.047696 -0.004478 -0.033168 0.002384 0.002327 0.001987 0.001299 0.000959 0.000901 0.002487 0.000932 -0.000852 -0.001512 0.007339 0.001216 0.003254 0.000558 0.000855 0.001523 0.001148 0.004729 0.001235 -0.005406 -0.000821 -0.001280 -0.000797 -0.085296 -0.016831 0.001779 -0.015441 -0.001676 -0.002501 0.001493 0.003740 -0.001046 0.000961 -0.155093 0.011444 -0.046112 -0.009389 -0.005174 -0.059242 -0.009051 0.001116 -0.031254 -0.001178 -0.001176 -0.000742 0.000207 0.000048 0.000089 -0.001347 -0.000246 0.000216 0.001635 0.045685 -0.000285 -0.001677 0.000132 -0.000583 -0.002356 -0.001037 -0.003632 -0.001831 0.000371 -0.000037 -0.000462 0.000365 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 -0.100948 -0.000925 -0.000244 -0.007433 0.002091 -0.004098 -0.002946 -0.001748 0.003595 0.001629 -0.106532 -0.016627 -0.039624 0.002263 0.001295 0.006787 -0.120855 -0.003351 0.015910 0.000061 -0.000388 0.000788 -0.000744 0.000578 0.000294 0.000619 0.001292 0.001066 -0.000818 0.009697 -0.001362 -0.001378 -0.000679 -0.001366 0.002134 0.001376 0.003162 0.002483 -0.001488 0.000420 -0.000586 -0.000689 0.131777 0.005636 0.013925 0.002808 0.001259 -0.000191 -0.003228 -0.001500 -0.002076 -0.001650 0.225708 -0.013260 0.066382 0.014718 0.005909 0.115910 0.144201 0.016857 0.037752 0.000173 0.000181 -0.000382 0.000456 0.000897 0.000314 0.000152 0.000754 -0.001579 -0.001547 0.012722 -0.000774 -0.000196 -0.000428 -0.000802 -0.001050 -0.000379 0.000169 -0.000035 -0.008159 -0.001582 -0.000354 -0.001298 -0.040775 -0.016057 0.019797 -0.000899 0.001607 -0.002088 0.002970 0.002721 -0.001684 -0.003041 -0.040944 0.018244 -0.015381 -0.006446 -0.004550 0.002565 -0.102136 0.000245 0.000409 -0.001806 -0.000963 -0.001929 -0.002197 0.001996 0.001759 0.001188 0.001690 -0.001336 0.000896 -0.012968 0.002520 0.002733 0.001522 0.001513 -0.001327 -0.000908 -0.000975 -0.000334 0.001207 -0.000879 -0.000032 0.001256 0.1757 0.9455 0.274 -0.4088 -0.1831 0.8941 0.8955 -0.2691 0.3544 -0.1415 -0.1372 0.2787 -24.225 -23.491 47.716 -8.644 -8.382 17.026 -8.081 -7.836 15.916 1 B 11 -0.2071 0.3464 0.9149 0.9712 0.1854 0.1497 -0.1177 0.9196 -0.3748 -0.0242 -1.0E-4 0.0243 -12.905 -0.078 12.983 -4.605 -0.028 4.633 -4.305 -0.026 4.331 2 H 1 -0.3993 -0.6119 0.6828 0.8192 -0.5726 -0.034 0.4117 0.5457 0.7298 -0.0241 -3.0E-4 0.0244 -12.862 -0.177 13.038 -4.589 -0.063 4.652 -4.29 -0.059 4.349 3 H 1 0.0434 0.5745 0.8174 0.1699 0.802 -0.5727 0.9845 -0.1638 0.0628 -0.0159 -0.015 0.0309 -2.137 -2.015 4.152 -0.762 -0.719 1.481 -0.713 -0.672 1.385 4 C 13 -0.1351 0.8553 -0.5002 -0.3362 0.4353 0.8351 0.9321 0.281 0.2288 -0.0041 -0.0013 0.0054 -2.179 -0.718 2.897 -0.778 -0.256 1.034 -0.727 -0.239 0.966 5 H 1 0.394 0.6299 0.6693 -0.5122 -0.4542 0.729 0.7632 -0.63 0.1436 -0.0046 -0.0011 0.0056 -2.443 -0.568 3.011 -0.872 -0.203 1.074 -0.815 -0.19 1.004 6 H 1 0.6647 0.747 -0.0141 0.5131 -0.4427 0.7353 -0.5431 0.496 0.6776 -0.0037 -0.0025 0.0063 -0.497 -0.342 0.839 -0.177 -0.122 0.299 -0.166 -0.114 0.28 7 C 13 0.4414 0.8699 -0.2201 0.8478 -0.3238 0.4201 -0.2941 0.372 0.8804 -0.004 -0.0014 0.0054 -2.138 -0.739 2.876 -0.763 -0.264 1.026 -0.713 -0.246 0.959 8 H 1 -0.5702 0.8168 0.0877 0.3621 0.1541 0.9193 0.7374 0.556 -0.3837 -0.0032 -0.0021 0.0054 -0.434 -0.288 0.722 -0.155 -0.103 0.258 -0.145 -0.096 0.241 9 C 13 -0.12 0.8583 0.4989 0.8267 -0.1919 0.5289 -0.5497 -0.4759 0.6865 -0.0039 -5.0E-4 0.0044 -2.067 -0.275 2.342 -0.738 -0.098 0.836 -0.69 -0.092 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1.78216 1.79651 1.80262 1.80534 1.82466 1.84346 1.85723 1.87559 1.88420 1.89200 1.90134 1.91706 1.93229 1.94251 1.94335 1.95362 1.97373 1.98492 2.00051 2.00543 2.01218 2.02712 2.03213 2.04055 2.06591 2.07299 2.09099 2.09328 2.11284 2.11673 2.11954 2.13288 2.14265 2.15302 2.16158 2.16953 2.18105 2.18880 2.19163 2.20148 2.20471 2.22336 2.23676 2.24172 2.25186 2.26820 2.29183 2.29769 2.30520 2.31243 2.32581 2.33077 2.35151 2.36002 2.38534 2.38990 2.39461 2.40848 2.42535 2.42634 2.44978 2.45388 2.47352 2.48262 2.49732 2.50025 2.51972 2.52207 2.53669 2.56003 2.57742 2.58177 2.59257 2.59585 2.61007 2.61212 2.62140 2.62159 2.63860 2.64333 2.65130 2.66393 2.67057 2.67655 2.68615 2.69858 2.70311 2.71366 2.72840 2.74337 2.74479 2.75326 2.75982 2.76105 2.78537 2.79636 2.80135 2.80466 2.81668 2.81886 2.83529 2.84475 2.85317 2.86062 2.86616 2.86934 2.87478 2.88129 2.88798 2.89302 2.90040 2.90492 2.91211 2.92217 2.92903 2.93784 2.94930 2.95472 2.96029 2.96725 2.97391 2.97904 2.98535 2.99128 2.99679 3.00550 3.01271 3.02492 3.03444 3.03574 3.04284 3.05136 3.05270 3.05908 3.06952 3.07128 3.07688 3.08484 3.09462 3.10096 3.11006 3.11473 3.11908 3.12791 3.13673 3.14475 3.14829 3.15070 3.16248 3.16827 3.17636 3.18217 3.19176 3.19959 3.20594 3.21317 3.21774 3.22211 3.23534 3.24270 3.24619 3.24734 3.25458 3.25847 3.27316 3.27737 3.28060 3.28490 3.29391 3.30189 3.30459 3.31072 3.31567 3.32559 3.32892 3.33683 3.34457 3.35190 3.36136 3.36624 3.37602 3.37657 3.38949 3.39652 3.40229 3.40405 3.41393 3.41729 3.42526 3.43050 3.43413 3.44262 3.45064 3.45890 3.46842 3.47107 3.47384 3.48746 3.48891 3.49261 3.50822 3.51508 3.52792 3.53388 3.54356 3.55297 3.55571 3.55933 3.56512 3.57357 3.58079 3.58208 3.58697 3.59555 3.59686 3.60978 3.61672 3.61842 3.62307 3.64022 3.64780 3.65217 3.66407 3.66798 3.67992 3.69046 3.69468 3.70684 3.71073 3.71352 3.72155 3.72577 3.73476 3.73928 3.75098 3.75784 3.75895 3.76726 3.77187 3.78430 3.79092 3.79462 3.79893 3.80747 3.82178 3.83202 3.84518 3.85483 3.86287 3.86867 3.87599 3.88562 3.89108 3.90799 3.91068 3.91721 3.92144 3.93033 3.93847 3.94962 3.95130 3.96438 3.97247 3.97557 3.98358 3.98519 3.99087 4.00245 4.01029 4.01451 4.01966 4.02853 4.03740 4.05100 4.05420 4.05868 4.06349 4.07568 4.07688 4.08915 4.09629 4.10087 4.10880 4.11633 4.12119 4.12223 4.12564 4.13777 4.14934 4.15301 4.16537 4.17051 4.17476 4.17996 4.18100 4.18393 4.18951 4.19524 4.19914 4.20554 4.20843 4.21432 4.21745 4.22948 4.23210 4.24193 4.25631 4.26380 4.26811 4.27642 4.27989 4.29184 4.29775 4.31538 4.32116 4.32592 4.32854 4.33954 4.34928 4.35241 4.35876 4.36478 4.37489 4.38154 4.38765 4.39646 4.40993 4.41225 4.41798 4.43031 4.44484 4.45083 4.45339 4.47280 4.48653 4.49418 4.50818 4.51314 4.52133 4.53206 4.53847 4.56727 4.57478 4.57781 4.58315 4.60723 4.61265 4.62248 4.62833 4.63230 4.64373 4.66243 4.66700 4.67519 4.67752 4.68114 4.69287 4.70876 4.70913 4.73324 4.74468 4.74907 4.75755 4.76335 4.78022 4.78442 4.79116 4.80895 4.81841 4.83134 4.84370 4.84548 4.88647 4.90451 4.92868 4.93467 4.94051 4.94798 4.95302 4.96303 4.96330 4.97268 4.97677 4.99096 4.99523 4.99780 5.01854 5.02119 5.03079 5.03457 5.04373 5.05239 5.06410 5.07920 5.08835 5.10360 5.11255 5.13164 5.14080 5.16626 5.18181 5.19214 5.19890 5.25230 5.26241 5.27308 5.27940 5.28321 5.28888 5.29561 5.30342 5.31681 5.31804 5.33097 5.33635 5.33852 5.35337 5.36814 5.37303 5.38725 5.39341 5.39711 5.40502 5.40700 5.41683 5.41947 5.42484 5.44582 5.45120 5.46302 5.47051 5.48939 5.50138 5.50337 5.50911 5.52715 5.53459 5.54843 5.55177 5.57490 5.58038 5.58591 5.59537 5.59915 5.60864 5.61872 5.62153 5.63338 5.64068 5.64293 5.67722 5.68882 5.69304 5.71334 5.74035 5.75375 5.76269 5.76637 5.77009 5.78682 5.79104 5.79670 5.80554 5.81492 5.83874 5.92829 5.93844 6.02072 6.06920 6.09529 6.10378 6.14118 6.15871 6.18327 6.27590 6.30021 6.33085 6.33648 6.36191 6.39249 6.46276 6.49939 6.51836 6.53581 6.55426 6.56107 6.58888 6.67764 6.70130 6.81730 6.85144 6.87217 6.87710 6.92968 6.99250 7.01841 7.06400 7.07791 7.10216 7.19383 7.20981 7.28687 7.29961 7.47698 7.51394 7.57518 7.57919 8.04127 8.08024 8.18781 15.60647 16.02814 23.18500 23.37720 23.40509 23.42316 23.53600 23.57477 23.65420 23.69132 23.69828 23.71085 23.74449 44.09453 44.17410 44.39202 44.44822 2-A. 5.6421 1.1940 -3.2436 6.6166 -112.1270 -101.7916 -124.3276 -4.7493 5.3663 4.4799 0.6217 10.9571 -11.5788 -4.7493 5.3663 4.4799 46.8645 20.1367 -33.2079 -17.4021 16.0072 -28.3099 1.0661 4.4312 -29.1465 -13.1147 -3622.2112 -2311.7288 -805.7400 -80.7755 127.4403 -15.3854 -13.7241 -12.1570 19.9589 -997.7922 -752.7086 -541.1710 41.9433 49.0524 -15.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1101.3905433 S2=0.757107 S2-1=0. S2A=0.750035 RMSD=5.713e-09 Dipole=-1.8949221,-1.0499979,-1.4433867 Quadrupole=2.9024172,5.4941962,-8.3966134,-4.3948801,-1.4153573,-5.8263254 PG=C01 [X(C11H25B1O4P1)] 0 -1.4449348942 0.1861097101 1.7320505245 0 -1.6179601688 1.3644696273 1.9752795956 0 -1.6573432477 -0.6189675591 2.6164667885 0 -4.1648954931 -0.2168319012 0.3703994614 0 -4.3915891494 -0.9638305871 1.1483731349 0 -4.3560877231 0.7632940337 0.8356281054 0 -1.9546869351 0.77649027 -1.3076810902 0 -0.8660726454 0.6697366376 -1.4453389516 0 -1.9863054643 -1.9932150937 -0.4844461795 0 -1.044535873 -1.9087901794 -1.0486897352 0 1.3155886406 0.111452243 1.0695913113 0 1.7901766394 -0.1576595105 2.0150468757 0 -0.0572537792 0.0853357229 1.3989316555 0 1.370759354 -0.943034379 0.050081416 0 1.5270550913 1.5357693088 0.7394573928 0 1.0196588603 -0.8652958091 -1.1087835588 0 2.0972045403 2.3170073769 1.4606965053 0 0.9610452947 1.906326572 -0.4218141173 0 1.7862462567 -2.1049677791 0.5910831471 0 1.827396492 -3.2231598118 -0.2731888894 0 2.2697855663 -4.0422867789 0.3051750482 0 0.8164457017 -3.5075755813 -0.6034199099 0 2.4371126992 -3.0145483576 -1.1639789714 0 1.118936621 3.2651290682 -0.7810372474 0 0.6380322739 3.3814534496 -1.7592923804 0 0.6417148542 3.9263388735 -0.0423928407 0 2.1828122211 3.5346579441 -0.8497182105 0 -2.7686108402 -2.2691052575 -1.2095229621 0 -2.4454518711 0.354636092 -2.1999131288 0 -2.346276308 -0.2992567162 0.1144706803 0 -2.3344905382 2.2383459355 -1.0965062134 0 -1.8348791576 2.649681183 -0.2080063612 0 -2.0272085959 2.8389959789 -1.9648573886 0 -3.4201056588 2.3735684563 -0.969761798 0 -1.8596260308 -3.0332933428 0.6254535706 0 -1.6888894984 -4.0310659494 0.1946170705 0 -1.0151520815 -2.7982804772 1.2894435334 0 -2.7661020208 -3.0911884687 1.2472172643 0 -5.0371898059 -0.4173821012 -0.8646580368 0 -4.8685177249 -1.3974753085 -1.3354641935 0 -6.101789176 -0.3641641449 -0.5938417527 0 -4.8512576655 0.3570535505 -1.6237895637