Gaussian 09 GINC-G15NODES1 G23BLIMBURG fluoride addition TS ES64L-G09RevD.01 7-Mar-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 35 35 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FTS #p opt=(calcfc,noeigentest,ts,maxstep=3) freq=NoRaman b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=n,n-dimethylformamide) nosymm Int=Grid=UltraFine 241.14770959999993 0 1 AuxInfo=1/0/N:8,14,9,13,2,11,7,10,3,4,6,12;19,21,22,23,20;5/E:(1,2)(3,4)(10,11);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,12.1;5.4;/rA:35nHC3C3FF0FC3C3C3C3C2N1C3C3HHHHCN4CCCHHHHHHHHHHHH/rB:s1;s2;s3;;s3;s2;s7;s8;s9;s10;s11;s10;s7s13;s8;s9;s13;s14;;s19;s20;s20;s20;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:3.6766,-3.011,-.3159;4.5814,-3.5919,-.4566;4.6013,-4.7874,.2248;5.4293,-5.79,-.1249;5.2882,-4.6316,1.8991;3.4266,-5.31,.6244;5.6879,-2.9609,-1.1131;5.5144,-1.6389,-1.6119;6.5399,-.9442,-2.2264;7.8107,-1.5417,-2.3771;8.8752,-.8315,-2.9973;9.7502,-.2436,-3.5;8.0055,-2.8554,-1.8997;6.9738,-3.5461,-1.2872;4.5451,-1.1621,-1.4977;6.373,.0641,-2.5925;8.9772,-3.3262,-2.0121;7.1648,-4.5481,-.9252;6.2202,-2.2678,3.9309;6.6446,-1.3704,2.8025;7.5193,-2.1479,1.8585;5.4272,-.8912,2.0659;7.4012,-.1954,3.3432;5.6885,-3.119,3.5036;5.5782,-1.6979,4.603;7.1141,-2.6039,4.4573;6.9622,-3.0237,1.5303;8.4204,-2.4477,2.3939;7.7745,-1.5072,1.0152;4.9031,-1.7589,1.668;5.7483,-.2391,1.2542;4.7917,-.3457,2.7637;8.2745,-.562,3.8832;6.7481,.3617,4.0152;7.7109,.4346,2.5091; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3356268.1.iqtc06.q/Gau-12100.inp" -scrdir="/scratch/3356268.1.iqtc06.q/" nprocshared=16 mem=200GB #p opt=(calcfc,noeigentest,ts,maxstep=3) freq=NoRaman b3lyp/6-31+g(d,p 1/5=1,8=3,10=4,11=1,14=-1,18=20,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,71=2,72=148,74=-5,75=-5,124=41,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=148/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=3,10=4,11=1,14=-1,18=20,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32205,71=1,72=148,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=148/2,8 7/30=1/1,2,3,16 1/5=1,8=3,11=1,14=-1,18=20,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 fluoride addition TS 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 1 12 12 19 19 19 12 12 12 12 12 14 12 12 1 1 1 1 12 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 0 0 0 0 0 2 0 0 1 1 1 1 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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 1 2 2 3 3 3 5 5 7 7 8 8 9 9 10 10 11 13 13 14 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 7 4 5 6 24 27 8 14 9 15 10 16 11 13 12 14 17 18 20 24 25 26 21 22 23 27 28 29 30 31 32 33 34 35 1.0844 1.3762 1.433 1.3465 1.8164 1.3464 2.2411 2.3502 1.4236 1.4235 1.3827 1.0863 1.4123 1.0856 1.422 1.4113 1.168 1.3843 1.0856 1.0824 1.503 1.0908 1.0902 1.0905 1.5036 1.5014 1.4984 1.0886 1.0902 1.0894 1.0889 1.0895 1.0902 1.0902 1.0902 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 2 4 4 5 3 3 24 2 2 8 7 7 9 8 8 10 9 9 11 10 10 14 7 7 13 20 20 20 24 24 25 19 19 19 21 21 22 20 20 20 27 27 28 20 20 20 30 30 31 20 20 20 33 33 34 5 5 2 2 2 3 3 3 3 3 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 27 3 7 7 4 5 6 5 6 6 24 27 27 8 14 14 9 15 15 10 16 16 11 13 13 14 17 17 13 18 18 24 25 26 25 26 26 21 22 23 22 23 23 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 21 114.404 117.8928 126.7413 121.8098 112.788 118.1354 94.0581 108.9388 95.1447 141.7554 100.5674 61.5356 118.3795 124.9293 116.679 122.1314 118.6547 119.2125 120.1473 120.1643 119.6881 120.5859 118.812 120.6021 120.7428 119.4862 119.7706 121.4834 119.9359 118.576 108.0265 108.4807 108.3634 111.2458 110.3795 110.2518 109.0762 109.267 109.8664 109.19 109.7736 109.6494 107.914 108.3445 108.5482 110.4791 111.078 110.3814 108.3784 108.5136 108.5601 110.2761 110.6109 110.433 108.639 108.7013 108.6898 110.2676 110.2228 110.2714 153.407 150.1769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 10 10 11 11 12 12 35 35 -1 -2 179.6022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0436 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 1 1 1 7 7 7 1 1 3 3 2 2 4 4 6 6 3 27 3 24 2 2 14 14 2 2 8 8 7 7 15 15 8 8 16 16 9 9 11 11 10 10 17 17 24 24 24 25 25 25 26 26 26 20 25 26 19 19 19 22 22 22 23 23 23 19 19 19 21 21 21 23 23 23 19 19 19 21 21 21 22 22 22 20 28 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 3 3 3 3 3 3 7 7 7 7 5 5 5 5 5 5 24 24 27 27 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 4 5 6 4 5 6 8 14 8 14 24 27 24 27 24 27 19 19 21 21 9 15 9 15 13 18 13 18 10 16 10 16 11 13 11 13 14 17 14 17 7 18 7 18 21 22 23 21 22 23 21 22 23 5 5 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 5 5 160.145 -89.3121 20.2574 -31.4025 79.1404 -171.2901 -3.5848 175.1026 -171.6818 7.0056 20.8211 -36.0489 147.9041 91.0341 -102.6402 -159.5102 -71.0736 -1.6129 141.2735 -2.5928 178.261 -1.3078 -0.5346 179.8966 -178.0804 1.1144 0.6271 179.8219 -0.0019 -179.8156 179.5645 -0.2491 -179.4623 0.4634 0.3522 -179.722 -0.3711 179.8456 179.5547 -0.2287 -0.187 -179.3924 179.5958 0.3903 -58.6892 60.6064 -179.0583 -179.3905 -60.0948 60.2404 60.9072 -179.7971 -59.4618 32.0531 151.012 -86.2621 56.2955 -63.3455 176.7687 -63.048 177.311 57.4252 176.7216 57.0805 -62.8052 -60.4826 179.7584 59.7057 58.7426 -61.0164 178.931 179.0493 59.2903 -60.7624 59.2933 -60.7155 179.2413 -60.6525 179.3387 59.2955 179.3966 59.3878 -60.6554 -25.8262 92.4556 -144.6995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-02 1.00e-07 1.00e-06 196 210 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 427 RedAO= T EigKep= 1.41D-06 NBF= 427 NBsUse= 427 1.00D-06 EigRej= -1.00D+00 NBFU= 427 Berny optimization. saddle point Step number 68 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03163 -0.00048 0.00079 0.00155 0.00215 0.00303 0.00400 0.00418 0.00604 0.00905 0.01041 0.01347 0.01568 0.01696 0.01782 0.01968 0.02117 0.02182 0.02423 0.02441 0.02626 0.02711 0.02874 0.03232 0.04369 0.04472 0.04614 0.04692 0.04724 0.04801 0.04830 0.04930 0.05076 0.05347 0.06795 0.06981 0.07751 0.08000 0.09444 0.09615 0.10639 0.11274 0.11408 0.11571 0.11838 0.11966 0.12073 0.12774 0.12851 0.13136 0.13650 0.13892 0.15091 0.16482 0.16579 0.17078 0.17692 0.17771 0.18614 0.18648 0.19018 0.19227 0.19410 0.20045 0.25933 0.27092 0.27422 0.29135 0.30647 0.32219 0.32327 0.33146 0.33632 0.33971 0.34980 0.35035 0.35084 0.35210 0.35223 0.35370 0.35422 0.35512 0.35608 0.35730 0.35806 0.35981 0.36165 0.36321 0.36497 0.36731 0.37939 0.40630 0.42024 0.44040 0.44917 0.46842 0.51684 0.54156 1.18842 R5 D4 D1 D3 D6 1 -0.90348 -0.17385 -0.16256 0.14720 0.13591 A7 A9 R2 A4 A6 1.101652172e-10 -4.89326372e-04 Linear search |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.000467 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.037901e-07 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 1 2 2 3 3 3 5 5 7 7 8 8 9 9 10 10 11 13 13 14 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 7 4 5 6 24 27 8 14 9 15 10 16 11 13 12 14 17 18 20 24 25 26 21 22 23 27 28 29 30 31 32 33 34 35 1.0845 1.3763 1.4342 1.3501 1.799 1.3494 2.2713 3.2856 1.4237 1.4233 1.3822 1.0861 1.4125 1.0855 1.4212 1.4109 1.1682 1.3847 1.0855 1.0827 1.502 1.0915 1.0903 1.0903 1.5012 1.5017 1.4998 1.0878 1.0901 1.0895 1.0889 1.0896 1.0899 1.0901 1.09 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 2 4 4 5 3 3 24 2 2 8 7 7 9 8 8 10 9 9 11 10 10 14 7 7 13 20 20 20 24 24 25 19 19 19 21 21 22 20 20 20 27 27 28 20 20 20 30 30 31 20 20 20 33 33 34 5 5 2 2 2 3 3 3 3 3 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 27 3 7 7 4 5 6 5 6 6 24 27 27 8 14 14 9 15 15 10 16 16 11 13 13 14 17 17 13 18 18 24 25 26 25 26 26 21 22 23 22 23 23 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 21 114.5427 117.8915 126.5192 121.6699 113.3263 118.0254 94.0907 108.6348 95.3517 129.8198 93.9458 47.0216 118.385 124.8451 116.7535 122.0772 118.72 119.1969 120.1218 120.1455 119.7313 120.5465 118.9188 120.5339 120.6523 119.5407 119.806 121.4736 120.0525 118.4642 108.4028 108.3311 108.4117 110.6619 110.713 110.2394 109.3103 109.2349 109.7345 109.4676 109.5366 109.5426 108.4629 108.4088 108.5702 110.4364 110.4684 110.4252 108.3855 108.5291 108.3757 110.5274 110.5177 110.4309 108.5013 108.525 108.5422 110.3952 110.4194 110.3935 179.9883 135.3699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 10 11 12 35 -1 179.7398 -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 1 1 1 7 7 7 1 1 3 3 2 2 4 4 6 6 3 27 3 24 2 2 14 14 2 2 8 8 7 7 15 15 8 8 16 16 9 9 11 11 10 10 17 17 24 24 24 25 25 25 26 26 26 20 25 26 19 19 19 22 22 22 23 23 23 19 19 19 21 21 21 23 23 23 19 19 19 21 21 21 22 22 22 20 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 3 3 3 3 3 3 7 7 7 7 5 5 5 5 5 5 24 24 27 27 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 4 5 6 4 5 6 8 14 8 14 24 27 24 27 24 27 19 19 21 21 9 15 9 15 13 18 13 18 10 16 10 16 11 13 11 13 14 17 14 17 7 18 7 18 21 22 23 21 22 23 21 22 23 5 5 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 5 159.2328 -89.8335 20.3232 -32.8008 78.1329 -171.7104 -5.4374 173.0412 -173.0468 5.4318 3.9332 -29.7426 131.0943 97.4184 -119.7308 -153.4066 -58.9996 -9.877 142.4141 -1.986 178.101 -1.004 -0.5007 -179.6057 -177.8985 0.9536 0.6026 179.4547 0.0792 -179.4847 179.18 -0.3839 -179.4066 0.2605 0.1591 179.8262 -0.1581 -179.799 179.5091 -0.1319 -0.2866 -179.1563 179.3534 0.4836 -60.2622 59.4921 179.5953 179.6065 -60.6392 59.464 59.9771 179.7313 -60.1654 40.6454 159.312 -78.1493 58.6311 -61.3089 178.7028 -60.9797 179.0803 59.0919 178.8949 58.955 -61.0334 -59.5936 -179.6675 60.3802 60.0636 -60.0103 -179.9626 -179.8147 60.1114 -59.8409 59.8594 -60.1203 179.8783 -60.1453 179.875 59.8735 179.7752 59.7955 -60.206 -27.6243 91.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0675568063 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.14770959999993 AuxInfo=1/0/N:8,14,9,13,2,11,7,10,3,4,6,12;19,21,22,23,20;5/E:(1,2)(3,4)(10,11);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,12.1;5.4;/rA:35nHC3C3FF0FC3C3C3C3C2N1C3C3HHHHCN4CCCHHHHHHHHHHHH/rB:s1;s2;s3;;s3;s2;s7;s8;s9;s10;s11;s10;s7s13;s8;s9;s13;s14;;s19;s20;s20;s20;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:3.6766,-3.011,-.3159;4.5814,-3.5919,-.4566;4.6013,-4.7874,.2248;5.4293,-5.79,-.1249;5.2882,-4.6316,1.8991;3.4266,-5.31,.6244;5.6879,-2.9609,-1.1131;5.5144,-1.6389,-1.6119;6.5399,-.9442,-2.2264;7.8107,-1.5417,-2.3771;8.8752,-.8315,-2.9973;9.7502,-.2436,-3.5;8.0055,-2.8554,-1.8997;6.9738,-3.5461,-1.2872;4.5451,-1.1621,-1.4977;6.373,.0641,-2.5925;8.9772,-3.3262,-2.0121;7.1648,-4.5481,-.9252;6.2202,-2.2678,3.9309;6.6446,-1.3704,2.8025;7.5193,-2.1479,1.8585;5.4272,-.8912,2.0659;7.4012,-.1954,3.3432;5.6885,-3.119,3.5036;5.5782,-1.6979,4.603;7.1141,-2.6039,4.4573;6.9622,-3.0237,1.5303;8.4204,-2.4477,2.3939;7.7745,-1.5072,1.0152;4.9031,-1.7589,1.668;5.7483,-.2391,1.2542;4.7917,-.3457,2.7637;8.2745,-.562,3.8832;6.7481,.3617,4.0152;7.7109,.4346,2.5091; 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2.165626 1.086283 2.134920 3.403166 4.594329 5.652141 3.873440 3.409782 0.000000 4.680766 4.597629 5.883298 6.422624 6.587871 6.921761 3.436336 2.144454 1.085566 2.166005 2.688240 3.510530 3.415888 3.885567 2.458335 0.000000 5.574283 4.670441 5.127133 4.713782 5.532639 6.457227 3.429394 3.872733 3.414699 2.162986 2.684108 3.509113 1.085575 2.141776 4.959009 4.314202 0.000000 3.860267 2.794260 2.819850 2.279250 3.391975 4.117780 2.176162 3.414558 3.882250 3.400550 4.586060 5.642948 2.126386 1.082432 4.319282 4.967792 2.441125 0.000000 5.005711 4.867119 4.764885 5.429643 3.253323 5.290731 5.119150 5.622876 6.306040 6.545778 7.557226 8.472159 6.126012 5.424979 5.787751 6.929323 6.636271 5.447378 0.000000 4.607005 4.451227 4.742944 5.438749 3.645724 5.533544 4.333222 4.564688 5.047950 5.311936 6.237242 7.115928 5.115430 4.644080 4.789830 5.588991 5.696162 4.925902 1.502956 0.000000 4.498767 4.009467 4.260339 4.644026 3.338853 5.317126 3.584023 4.040121 4.369694 4.288627 5.210563 6.108798 3.854957 3.485347 4.591483 5.100781 4.300587 3.692644 2.448856 1.503613 0.000000 3.637364 3.790999 4.387663 5.366327 3.746602 5.060199 3.802276 3.754018 4.434420 5.083641 6.125968 7.077235 5.121609 4.547858 3.681050 4.848430 5.929660 5.033739 2.449939 1.501385 2.449306 0.000000 5.932013 5.824588 6.216920 6.871381 5.121470 7.024821 5.517435 5.495193 5.685320 5.890820 6.540606 7.235391 5.910052 5.731504 5.703160 6.029691 6.400370 6.100935 2.456591 1.498439 2.455732 2.452037 0.000000 4.318270 4.139104 3.836133 4.513057 2.241106 4.266887 4.619393 5.328176 6.187638 6.447744 7.592673 8.591633 5.884984 4.978567 5.490838 6.911018 6.425029 4.882244 1.090759 2.112642 2.645956 2.664210 3.392051 0.000000 5.434680 5.493674 5.446822 6.254655 4.000186 5.788427 5.855023 6.215562 6.937827 7.330049 8.329774 9.229312 7.036778 6.329133 6.210711 7.450605 7.613381 6.418895 1.090245 2.118095 3.391551 2.666602 2.677246 1.800068 0.000000 5.896213 5.615796 5.384787 5.829832 3.740305 5.967551 5.761181 6.350298 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1.81660 1.82733 1.83167 1.84237 1.85899 1.86619 1.86827 1.87916 1.88480 1.88988 1.89800 1.90271 1.90925 1.92857 1.93313 1.93648 1.95527 1.96455 1.97618 1.97917 1.98489 1.99865 2.00411 2.00785 2.01440 2.01979 2.02355 2.02636 2.02967 2.03723 2.04562 2.05745 2.06864 2.07453 2.07580 2.07776 2.09210 2.10347 2.10385 2.12480 2.13021 2.14097 2.14784 2.15298 2.16098 2.18087 2.18815 2.19969 2.22721 2.25457 2.25712 2.31629 2.32484 2.34272 2.36556 2.38147 2.38917 2.39254 2.40486 2.41935 2.42195 2.42800 2.43500 2.43911 2.44419 2.45532 2.45990 2.48529 2.52540 2.55467 2.56737 2.59431 2.59778 2.60946 2.61216 2.62691 2.63721 2.64336 2.66036 2.66765 2.67152 2.67782 2.68737 2.74028 2.74774 2.75281 2.75674 2.77063 2.81057 2.82361 2.84431 2.86272 2.87142 2.87431 2.87816 2.90998 2.91297 2.91962 2.96221 2.98525 2.99616 3.01581 3.03461 3.06383 3.08819 3.12025 3.20411 3.27056 3.28259 3.28863 3.29785 3.30588 3.31437 3.32341 3.34544 3.35358 3.41627 3.41930 3.42411 3.42928 3.46072 3.47012 3.50983 3.54473 3.54560 3.55332 3.57887 3.83844 4.22699 4.25711 4.34276 4.35681 4.43781 4.48531 4.51565 4.52467 4.59283 4.60166 4.61607 4.62526 4.70590 4.75638 4.94624 5.81649 6.20906 6.69711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 H C C F F F C C C C C N C C H H H H C N C C C H H H H H H H H H H H H 0.151223 -0.618561 0.717671 -0.310690 -0.624377 -0.315492 0.571115 -0.047893 -0.382138 0.292516 0.145532 -0.704549 -0.297365 -0.162080 0.150372 0.170533 0.166916 0.151700 -0.256228 -0.368770 -0.347771 -0.304046 -0.263735 0.219356 0.203466 0.202843 0.217735 0.202016 0.201139 0.208436 0.202994 0.205655 0.207721 0.207388 0.207366 0.00000 0.0372 9.9296 12.8420 16.2332 -127.5662 -173.1451 -100.7041 34.9727 111.3941 5.7159 6.2390 -39.3400 33.1010 34.9727 111.3941 5.7159 -2531.0401 1156.2859 199.2808 -976.2306 325.8760 981.2100 -704.5840 270.2737 -78.3015 14.7774 -35480.7102 -7819.9366 -3279.4696 3917.4653 9264.4674 6221.0474 579.1805 2059.1391 -1.6744 -6840.6418 -6031.3125 -1698.1735 39.5942 -251.0544 1461.4830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.14770959999993 AuxInfo=1/0/N:8,14,9,13,2,11,7,10,3,4,6,12;19,21,22,23,20;5/E:(1,2)(3,4)(10,11);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,12.1;5.4;/rA:35nHC3C3FF0FC3C3C3C3C2N1C3C3HHHHCN4CCCHHHHHHHHHHHH/rB:s1;s2;s3;;s3;s2;s7;s8;s9;s10;s11;s10;s7s13;s8;s9;s13;s14;;s19;s20;s20;s20;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:3.6129,-3.0098,-.234;4.4706,-3.6446,-.4283;4.4144,-4.8813,.1731;5.1528,-5.9202,-.2721;5.1378,-4.9061,1.82;3.2071,-5.3444,.559;5.6164,-3.0512,-1.0541;5.5246,-1.6994,-1.4914;6.5938,-1.0404,-2.0685;7.8269,-1.7069,-2.2428;8.9358,-1.0341,-2.8237;9.8475,-.4778,-3.297;7.9419,-3.0494,-1.8244;6.866,-3.7042,-1.2489;4.5874,-1.1683,-1.3523;6.4915,-.0066,-2.3831;8.8859,-3.5703,-1.9505;6.9976,-4.7298,-.9281;6.4077,-2.3884,3.6522;6.7093,-1.2389,2.7337;7.7102,-1.6758,1.7037;5.4439,-.8068,2.0501;7.2695,-.0933,3.5231;5.9954,-3.2056,3.0576;5.6858,-2.0521,4.3968;7.3351,-2.6941,4.1372;7.2949,-2.5185,1.1554;8.6261,-1.9698,2.2167;7.9026,-.8409,1.0307;5.0523,-1.652,1.4862;5.6766,.0227,1.383;4.7312,-.4932,2.8127;8.1837,-.4262,4.0146;6.5298,.2117,4.2633;7.4829,.7278,2.8387; 0.000000 1.084538 0.000000 2.076159 1.376301 0.000000 3.292834 2.380762 1.350078 0.000000 3.184321 2.662957 1.798985 2.324990 0.000000 2.498766 2.336739 1.349405 2.192684 2.347355 0.000000 2.165241 1.434161 2.510031 3.009585 3.454013 3.696726 0.000000 2.636849 2.454636 3.758705 4.409091 4.625807 4.781353 1.423740 0.000000 4.016159 3.739026 4.952483 5.395897 5.673092 6.074357 2.455094 1.382160 0.000000 4.846699 4.279279 5.249635 5.365267 5.828598 6.513370 2.847156 2.421799 1.412525 0.000000 6.240452 5.700117 6.650195 6.685470 7.140106 7.927134 4.268309 3.722076 2.460809 1.421198 0.000000 7.393477 6.868061 7.807168 7.798107 8.244715 9.091103 5.436480 4.841475 3.523152 2.589412 1.168221 0.000000 4.612070 3.788651 4.448546 4.293061 4.959054 5.776354 2.449764 2.788678 2.431691 1.410856 2.459206 3.523226 0.000000 3.477739 2.532819 3.068924 2.966486 3.721506 4.398470 1.423301 2.424296 2.800254 2.429012 3.727352 4.847034 1.384743 0.000000 2.364624 2.645656 4.017837 4.905768 4.933300 4.795637 2.166311 1.086141 2.134174 3.402530 4.592552 5.650411 3.874774 3.410721 0.000000 4.682341 4.597921 5.883165 6.420224 6.595764 6.923562 3.435363 2.143724 1.085484 2.166634 2.687927 3.510028 3.416841 3.885731 2.457148 0.000000 5.573609 4.671002 5.120873 4.719679 5.481782 6.457106 3.429681 3.874196 3.415876 2.163126 2.682727 3.507341 1.085533 2.142488 4.960274 4.315178 0.000000 3.859573 2.795279 2.812276 2.291487 3.322979 4.117940 2.177457 3.416192 3.882667 3.399084 4.583408 5.640313 2.125729 1.082655 4.321225 4.968102 2.440360 0.000000 4.826971 4.688406 4.721481 5.426646 3.362785 5.343267 4.818166 5.264178 5.880349 6.101641 7.082566 7.985872 5.725723 5.095302 5.463302 6.488891 6.239332 5.177743 0.000000 4.640091 4.560394 5.009016 5.776814 4.092972 5.818077 4.338867 4.412116 4.807677 5.121888 5.990311 6.840821 5.057002 4.686456 4.604634 5.267624 5.667026 5.067315 1.502002 0.000000 4.724622 4.349360 4.845674 5.334672 4.131033 5.920082 3.725720 3.871198 3.984953 3.948375 4.734038 5.568681 3.793118 3.680297 4.398731 4.579750 4.280743 4.093957 2.449694 1.501233 0.000000 3.663733 3.891413 4.602709 5.623543 4.117148 5.274202 3.834464 3.653164 4.282499 4.991814 5.999928 6.934800 5.126516 4.615256 3.527160 4.625076 5.957330 5.164645 2.448944 1.501717 2.451844 0.000000 5.999360 6.004953 6.503810 7.268894 5.532415 7.270751 5.694965 5.547040 5.711402 6.013398 6.629042 7.301249 6.147101 5.997788 5.667378 5.957920 6.683106 6.433054 2.454971 1.499841 2.451355 2.451840 0.000000 4.068096 3.830084 3.691651 4.377892 2.271292 4.311937 4.132036 4.815000 5.596744 5.804758 6.924685 7.915869 5.258080 4.421834 5.057752 6.331032 5.793942 4.383298 1.091493 2.117187 2.667193 2.659659 3.395074 0.000000 5.163184 5.224428 5.240327 6.086472 3.884008 5.631412 5.542166 5.901009 6.606724 6.984897 7.983434 8.887837 6.692429 5.999719 5.919495 7.127511 7.268789 6.102927 1.090325 2.115405 3.390140 2.667676 2.666153 1.794440 0.000000 5.749937 5.472922 5.387849 5.883197 3.884641 6.071976 5.480044 5.995722 6.464921 6.474646 7.332914 8.154217 6.002908 5.500020 6.325576 7.102777 6.342965 5.469434 1.090300 2.116420 2.664484 3.390401 2.673158 1.794972 1.788873 0.000000 3.965905 3.428249 3.852939 4.265882 3.285623 5.005164 2.825366 3.287885 3.615211 3.534053 4.552922 5.523061 3.095098 2.714830 3.929601 4.413195 3.644807 3.052693 2.652940 2.114528 1.087761 2.675166 3.389468 2.404002 3.648800 2.987248 0.000000 5.676209 5.202836 5.512903 5.819257 4.576854 6.595619 4.574445 4.841713 4.832904 4.538181 5.135826 5.841104 4.238398 4.256325 5.448946 5.437752 4.471592 4.489880 2.675284 2.115572 1.090109 3.392140 2.658657 3.025711 3.661333 2.424786 1.788752 0.000000 4.970388 4.665644 5.406299 5.920959 4.979239 6.523193 3.802390 3.571086 3.370139 3.386987 3.995147 4.758510 3.609779 3.803847 4.095881 3.787026 4.159862 4.447361 3.391430 2.117208 1.089530 2.661852 2.678068 3.652076 4.208589 3.661529 1.788622 1.790083 0.000000 2.621940 2.823883 3.543975 4.617280 3.272277 4.230681 2.954537 3.015263 3.922574 4.648397 5.834330 6.874053 4.611204 3.870664 2.916765 4.444187 5.494396 4.368774 2.659150 2.114803 2.666962 1.088903 3.390345 2.402629 3.005495 3.650363 2.426837 3.661531 2.998286 0.000000 4.008664 4.264289 5.206345 6.191204 4.977327 5.965176 3.923191 3.354205 3.726138 4.556496 5.425435 6.288789 4.985613 4.714929 3.175969 3.853371 5.858446 5.447171 3.390758 2.117138 2.668958 1.089576 2.670351 3.650743 3.658966 4.209189 3.021240 3.655701 2.413441 1.790237 0.000000 4.106900 4.528095 5.130666 6.256685 4.541400 5.562118 4.720091 4.539842 5.253114 6.051042 7.052706 7.969027 6.192393 5.600398 4.221898 5.507486 7.029862 6.089248 2.665934 2.115403 3.391617 1.089885 2.665913 3.002573 2.418810 3.657672 3.663442 4.207780 3.654314 1.790386 1.789998 0.000000 6.754108 6.624597 6.986680 7.599124 5.844964 7.803711 6.258867 6.245648 6.317403 6.397126 6.906345 7.498682 6.405759 6.339251 6.502936 6.631056 6.779520 6.660178 2.671314 2.115505 2.669494 3.392746 1.090062 3.664677 3.004917 2.424618 3.652814 2.410586 3.025691 4.207293 3.662292 3.656303 0.000000 6.253940 6.412685 6.866130 7.750238 5.839453 7.458775 6.305176 6.146477 6.454734 6.906037 7.587262 8.284958 7.049042 6.769891 6.100194 6.650111 7.646378 7.182456 2.673787 2.115731 3.392341 2.667322 1.089957 3.662995 2.419737 3.018050 4.206964 3.652689 3.666377 3.656287 3.009931 2.415706 1.790069 0.000000 6.195803 6.234217 6.927022 7.700798 6.186922 7.768656 5.737446 5.336285 5.291298 5.645193 6.105576 6.685158 6.018502 6.060636 5.435424 5.365610 6.586287 6.649005 3.395398 2.116023 2.667860 2.671021 1.090055 4.210995 3.658609 3.663006 3.661604 2.995114 2.430197 3.660684 2.424656 3.010509 1.790412 1.790045 0.000000 0.3988753 0.2953480 0.1966321 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= 423 423 424 424 424 MxSgAt= 35 MxSgA2= 35. 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. NBasis= 427 RedAO= T EigKep= 1.34D-06 NBF= 427 NBsUse= 427 1.00D-06 EigRej= -1.00D+00 NBFU= 427 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= 424 424 424 424 424 MxSgAt= 35 MxSgA2= 35. 1 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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. MDV= 26843544819 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=4214231066. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 91378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 2.83D-01 2.37D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 4.35D-02 4.06D-02. 102 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 8.46D-04 3.40D-03. 102 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 5.40D-06 1.81D-04. 102 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 1.40D-08 8.58D-06. 72 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 2.16D-11 3.50D-07. 23 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 3.45D-14 1.43D-08. 15 vectors produced by pass 7 Test12= 2.44D-14 1.00D-09 XBig12= 1.46D-15 4.94D-09. 1 vectors produced by pass 8 Test12= 2.44D-14 1.00D-09 XBig12= 9.56D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 621 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 335.552 74.557 308.386 -86.245 -91.429 263.969 1.46400119e-02 3.90661943e+00 5.05243278e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1 6 6 9 9 9 6 6 6 6 6 7 6 6 1 1 1 1 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000124275 0.000298482 0.000234757 -0.000945994 -0.001901369 0.000692980 -0.000309126 0.003569773 -0.003407764 0.000546181 -0.001165967 0.000209347 0.000089352 -0.001394225 0.001445944 -0.000788713 -0.000861762 0.000686517 0.001398037 0.000887702 -0.000534227 -0.000421179 -0.000393625 -0.000066404 0.000021695 0.000231303 -0.000222710 -0.000213319 -0.000270933 0.000075194 -0.000613545 -0.000408047 0.000614253 0.000263854 0.000120283 -0.000307293 0.000558336 -0.000010301 -0.000223948 -0.000650520 0.000078524 -0.000052273 0.000164207 0.000130330 0.000211876 -0.000037441 0.000032920 0.000202157 0.000015398 -0.000009984 0.000109936 0.000301609 0.000028295 0.000019812 0.000277776 0.000290493 0.000054590 -0.000075924 -0.000552014 -0.000299835 0.000002478 0.000130627 0.000272647 -0.000033618 0.000116674 -0.000084326 0.000320141 0.000551567 0.000295455 0.000008649 0.000476445 0.000071221 -0.000019022 -0.000003755 -0.000131699 0.000113864 0.000124200 -0.000062301 0.000018606 0.000354666 -0.000034006 0.000118967 0.000095223 0.000259269 -0.000155376 0.000062700 0.000094966 0.000026628 0.000131481 -0.000016253 0.000216545 0.000028802 0.000016741 0.000203992 -0.000048939 0.000183657 -0.000105287 -0.000330667 -0.000100335 -0.000267853 -0.000180930 -0.000062847 -0.000153671 -0.000207973 -0.000145099 0.003569773 0.000655267 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -914.744616737117 -914.744617170480 -0.000000433362 -914.744617174225 -0.000000003745 -914.744617174533 -0.000000000307 -914.744617174910 -0.000000000378 -914.744617174886 0.000000000024 -914.744617174909 -0.000000000023 -914.744617174984 -0.000000000075 -914.744617175 8 9.063861162733e+02 -4.826011635212e+03 1.660444968100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4214778686. IVT= 562393 IEndB= 562393 NGot= 26843545600 MDV= 22667968077 LenX= 22667968077 LenY= 22667785307 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 91378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT141905.100S Sat Mar 8 02:25:59 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 20 21 22 23 C C F F F C C C C C N C C C N C C C -0.467338 0.717671 -0.310690 -0.624377 -0.315492 0.571115 0.102480 -0.211606 0.292516 0.145532 -0.704549 -0.130449 -0.010380 0.369437 -0.368770 0.273120 0.313038 0.358740 0.00000 -10.38970 -10.24253 -10.22806 -10.22573 -10.22483 -10.22295 -10.22092 -10.21620 -10.20635 -10.20624 -10.19122 -10.19031 -10.16887 -1.27943 -1.22109 -1.05860 -1.01311 -0.91449 -0.86769 -0.80291 -0.75530 -0.74579 -0.74116 -0.74015 -0.73862 -0.66293 -0.62063 -0.61606 -0.61300 -0.57203 -0.55062 -0.52263 -0.52074 -0.51404 -0.51355 -0.51243 -0.47615 -0.45278 -0.44545 -0.44298 -0.43727 -0.43662 -0.42733 -0.41870 -0.40689 -0.40469 -0.39481 -0.39448 -0.39371 -0.39336 -0.39243 -0.38945 -0.38576 -0.36764 -0.36032 -0.35284 -0.34686 -0.33174 -0.32319 -0.32223 -0.28212 -0.26462 -0.19027 -0.04898 -0.01745 0.00186 0.01346 0.01663 0.01963 0.02382 0.03566 0.03835 0.03925 0.04150 0.04252 0.04542 0.04619 0.05408 0.06299 0.06512 0.06594 0.07080 0.07570 0.08146 0.08463 0.08778 0.09555 0.10006 0.10740 0.11418 0.11525 0.11834 0.11964 0.12143 0.12829 0.13245 0.13653 0.14005 0.14229 0.15119 0.15446 0.15850 0.16056 0.16404 0.16748 0.16987 0.17335 0.17469 0.17561 0.18122 0.18681 0.18987 0.19889 0.20197 0.20245 0.20554 0.21071 0.21280 0.21906 0.22234 0.22616 0.23060 0.23445 0.23858 0.24061 0.24668 0.25264 0.25432 0.25561 0.25753 0.26340 0.27005 0.27572 0.27781 0.28174 0.28402 0.29265 0.29366 0.29826 0.30142 0.30698 0.30839 0.31146 0.31367 0.32273 0.32655 0.33083 0.33917 0.34330 0.34959 0.35505 0.36180 0.36379 0.37418 0.38088 0.38751 0.39539 0.40057 0.40215 0.41340 0.41484 0.42475 0.42985 0.45330 0.46347 0.47893 0.48936 0.50314 0.51465 0.53541 0.55631 0.57720 0.60918 0.61995 0.63561 0.65420 0.66241 0.66702 0.67628 0.68517 0.70535 0.72099 0.72279 0.72704 0.73713 0.74306 0.75741 0.77171 0.77791 0.78184 0.79118 0.80006 0.80767 0.81474 0.82251 0.82966 0.83676 0.83806 0.84984 0.85278 0.87329 0.88044 0.89045 0.90008 0.91452 0.91929 0.94297 0.94596 0.95792 0.96922 0.97124 0.99246 0.99486 0.99920 1.00564 1.01389 1.02199 1.03076 1.03293 1.04125 1.05265 1.06199 1.07433 1.08764 1.10618 1.11317 1.12861 1.13416 1.13781 1.15587 1.18243 1.18976 1.19560 1.22537 1.23231 1.23773 1.24443 1.26084 1.26793 1.27821 1.30571 1.31555 1.32813 1.33937 1.35395 1.37666 1.37680 1.39049 1.39746 1.41043 1.43693 1.45882 1.48146 1.49571 1.50008 1.50435 1.50794 1.51014 1.52420 1.53123 1.53992 1.56137 1.56720 1.60601 1.63069 1.64227 1.67134 1.67296 1.68276 1.70051 1.71704 1.71740 1.75624 1.77729 1.78614 1.79931 1.81447 1.82111 1.83287 1.83952 1.85735 1.86042 1.86973 1.87749 1.88356 1.88922 1.89286 1.89782 1.91657 1.92584 1.93065 1.93611 1.94875 1.96537 1.97251 1.98350 1.98685 1.99773 2.00179 2.00488 2.01091 2.01582 2.02199 2.02480 2.02837 2.03709 2.03878 2.04965 2.05751 2.06696 2.07263 2.07836 2.08458 2.10027 2.10908 2.12573 2.12691 2.13085 2.14606 2.15213 2.15428 2.17640 2.17964 2.20124 2.22606 2.23878 2.25510 2.30710 2.31449 2.32604 2.36798 2.38093 2.38787 2.38934 2.39667 2.41189 2.42072 2.42335 2.43052 2.43920 2.44213 2.45571 2.46502 2.48441 2.52515 2.55100 2.56625 2.59217 2.59907 2.60928 2.61267 2.62401 2.63601 2.64476 2.66170 2.66581 2.66967 2.67699 2.68573 2.73664 2.74251 2.75140 2.76037 2.76421 2.81452 2.82416 2.84531 2.86317 2.86654 2.87477 2.88862 2.90998 2.91213 2.92109 2.96647 2.98634 2.99459 3.01175 3.03470 3.06403 3.08914 3.12085 3.20601 3.27444 3.28532 3.28886 3.29963 3.30624 3.30899 3.31843 3.34244 3.34691 3.41410 3.41855 3.42349 3.43241 3.46033 3.46733 3.50219 3.54228 3.55073 3.55140 3.57820 3.83923 4.22248 4.27138 4.35228 4.36256 4.42582 4.49097 4.52062 4.53589 4.59618 4.60556 4.62449 4.62964 4.69074 4.73566 4.94678 5.69460 6.08940 6.62907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 H C C F F F C C C C C N C C H H H H C N C C C H H H H H H H H H H H H 0.150927 -0.543459 0.710696 -0.310066 -0.623906 -0.320810 0.655719 -0.289620 -0.240909 0.245856 0.145620 -0.693928 -0.241897 -0.235344 0.150378 0.168756 0.166634 0.153579 -0.251389 -0.366230 -0.346049 -0.306793 -0.265668 0.219234 0.204339 0.204266 0.208106 0.206467 0.203928 0.205804 0.204233 0.206748 0.208534 0.208245 0.207999 0.00000 3.41677775e-01 4.64462298e+00 5.01989505e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8685 11.8055 12.7593 17.4047 -120.4579 -182.3611 -99.1809 43.8890 111.0227 6.3455 13.5421 -48.3611 34.8191 43.8890 111.0227 6.3455 -2488.8207 1233.3228 178.4512 -1004.6249 387.3360 978.8994 -681.5545 286.7642 -91.2808 10.4233 -35486.6524 -8470.3239 -2989.6816 4414.6393 9224.7175 6483.6528 564.4037 1855.7896 -82.0035 -6965.8081 -5768.5819 -1728.2356 -85.9982 -325.0734 1556.1111 0 -914.7446172 7.697E-9 2.345E-5 10.0682012,-35.955315,25.8871138,32.6303759,82.5426876,4.7177061 C01 [X(C13H17F3N2)] 0.3416778 4.644623 5.019895 0.000000138 -0.000004079 0.000000421 0.000003159 0.000003195 0.000002695 0.000014904 -0.000005522 -0.000005592 0.000002367 0.000000923 -0.000001885 -0.000104085 -0.000059725 0.000019563 0.000002670 0.000002179 -0.000001234 -0.000000294 -0.000005008 -0.000001430 -0.000000565 -0.000002570 -0.000006460 -0.000002100 -0.000003416 -0.000003752 -0.000002772 -0.000001083 -0.000002244 0.000000453 0.000001910 -0.000000340 -0.000003590 0.000000956 -0.000000916 -0.000000014 0.000001014 -0.000002863 0.000002435 -0.000003485 -0.000004569 -0.000000264 -0.000004076 0.000000258 -0.000003035 -0.000001869 -0.000000478 0.000000985 0.000001449 0.000000671 0.000002313 0.000000375 0.000002424 -0.000086297 -0.000008151 -0.000015928 -0.000024125 0.000053685 0.000025731 0.000054344 0.000015929 -0.000029373 0.000004491 -0.000004301 -0.000033490 -0.000000834 0.000008756 0.000008385 0.000089050 -0.000045587 0.000083366 0.000000491 0.000003264 -0.000000375 0.000002635 -0.000006349 -0.000018102 0.000045636 0.000062552 -0.000032991 0.000008542 0.000015196 0.000000657 -0.000008704 -0.000006909 0.000002278 0.000000407 -0.000002088 0.000009119 0.000008166 -0.000000028 0.000001025 -0.000002463 -0.000004352 0.000000880 -0.000000255 0.000002533 0.000001305 -0.000000932 -0.000003067 0.000002444 -0.000002858 -0.000002253 0.000000799 241.14770959999993 AuxInfo=1/0/N:8,14,9,13,2,11,7,10,3,4,6,12;19,21,22,23,20;5/E:(1,2)(3,4)(10,11);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,12.1;5.4;/rA:35nHC3C3FF0FC3C3C3C3C2N1C3C3HHHHCN4CCCHHHHHHHHHHHH/rB:s1;s2;s3;;s3;s2;s7;s8;s9;s10;s11;s10;s7s13;s8;s9;s13;s14;;s19;s20;s20;s20;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:3.6129,-3.0098,-.234;4.4706,-3.6446,-.4283;4.4144,-4.8813,.1731;5.1528,-5.9202,-.2721;5.1378,-4.9061,1.82;3.2071,-5.3444,.559;5.6164,-3.0512,-1.0541;5.5246,-1.6994,-1.4914;6.5938,-1.0404,-2.0685;7.8269,-1.7069,-2.2428;8.9358,-1.0341,-2.8237;9.8475,-.4778,-3.297;7.9419,-3.0494,-1.8244;6.866,-3.7042,-1.2489;4.5874,-1.1683,-1.3523;6.4915,-.0066,-2.3831;8.8859,-3.5703,-1.9505;6.9976,-4.7298,-.9281;6.4077,-2.3884,3.6522;6.7093,-1.2389,2.7337;7.7102,-1.6758,1.7037;5.4439,-.8068,2.0501;7.2695,-.0933,3.5231;5.9954,-3.2056,3.0576;5.6858,-2.0521,4.3968;7.3351,-2.6941,4.1372;7.2949,-2.5185,1.1554;8.6261,-1.9698,2.2167;7.9026,-.8409,1.0307;5.0523,-1.652,1.4862;5.6766,.0227,1.383;4.7312,-.4932,2.8127;8.1837,-.4262,4.0146;6.5298,.2117,4.2633;7.4829,.7278,2.8387; Gaussian 09 GINC-G15NODES1 G23BLIMBURG fluoride addition TS ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.14770959999993 AuxInfo=1/0/N:8,14,9,13,2,11,7,10,3,4,6,12;19,21,22,23,20;5/E:(1,2)(3,4)(10,11);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,12.1;5.4;/rA:35nHC3C3FF0FC3C3C3C3C2N1C3C3HHHHCN4CCCHHHHHHHHHHHH/rB:s1;s2;s3;;s3;s2;s7;s8;s9;s10;s11;s10;s7s13;s8;s9;s13;s14;;s19;s20;s20;s20;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:3.6129,-3.0098,-.234;4.4706,-3.6446,-.4283;4.4144,-4.8813,.1731;5.1528,-5.9202,-.2721;5.1378,-4.9061,1.82;3.2071,-5.3444,.559;5.6164,-3.0512,-1.0541;5.5246,-1.6994,-1.4914;6.5938,-1.0404,-2.0685;7.8269,-1.7069,-2.2428;8.9358,-1.0341,-2.8237;9.8475,-.4778,-3.297;7.9419,-3.0494,-1.8244;6.866,-3.7042,-1.2489;4.5874,-1.1683,-1.3523;6.4915,-.0066,-2.3831;8.8859,-3.5703,-1.9505;6.9976,-4.7298,-.9281;6.4077,-2.3884,3.6522;6.7093,-1.2389,2.7337;7.7102,-1.6758,1.7037;5.4439,-.8068,2.0501;7.2695,-.0933,3.5231;5.9954,-3.2056,3.0576;5.6858,-2.0521,4.3968;7.3351,-2.6941,4.1372;7.2949,-2.5185,1.1554;8.6261,-1.9698,2.2167;7.9026,-.8409,1.0307;5.0523,-1.652,1.4862;5.6766,.0227,1.383;4.7312,-.4932,2.8127;8.1837,-.4262,4.0146;6.5298,.2117,4.2633;7.4829,.7278,2.8387; fluoride addition TS Redundant internal coordinates found in file. 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 1 12 12 19 19 19 12 12 12 12 12 14 12 12 1 1 1 1 12 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 0 0 0 0 0 2 0 0 1 1 1 1 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1.0000000 -3.6000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3356268.1.iqtc06.q/Gau-12101.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 1 2 2 3 3 3 5 5 7 7 8 8 9 9 10 10 11 13 13 14 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 7 4 5 6 24 27 8 14 9 15 10 16 11 13 12 14 17 18 20 24 25 26 21 22 23 27 28 29 30 31 32 33 34 35 1.0845 1.3763 1.4342 1.3501 1.799 1.3494 2.2713 3.2856 1.4237 1.4233 1.3822 1.0861 1.4125 1.0855 1.4212 1.4109 1.1682 1.3847 1.0855 1.0827 1.502 1.0915 1.0903 1.0903 1.5012 1.5017 1.4998 1.0878 1.0901 1.0895 1.0889 1.0896 1.0899 1.0901 1.09 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 2 4 4 5 3 3 24 2 2 8 7 7 9 8 8 10 9 9 11 10 10 14 7 7 13 20 20 20 24 24 25 19 19 19 21 21 22 20 20 20 27 27 28 20 20 20 30 30 31 20 20 20 33 33 34 5 5 2 2 2 3 3 3 3 3 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 27 3 7 7 4 5 6 5 6 6 24 27 27 8 14 14 9 15 15 10 16 16 11 13 13 14 17 17 13 18 18 24 25 26 25 26 26 21 22 23 22 23 23 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 21 114.5427 117.8915 126.5192 121.6699 113.3263 118.0254 94.0907 108.6348 95.3517 129.8198 93.9458 47.0216 118.385 124.8451 116.7535 122.0772 118.72 119.1969 120.1218 120.1455 119.7313 120.5465 118.9188 120.5339 120.6523 119.5407 119.806 121.4736 120.0525 118.4642 108.4028 108.3311 108.4117 110.6619 110.713 110.2394 109.3103 109.2349 109.7345 109.4676 109.5366 109.5426 108.4629 108.4088 108.5702 110.4364 110.4684 110.4252 108.3855 108.5291 108.3757 110.5274 110.5177 110.4309 108.5013 108.525 108.5422 110.3952 110.4194 110.3935 179.9883 135.3699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 10 10 11 11 12 12 35 35 -1 -2 179.7398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0363 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 1 1 1 7 7 7 1 1 3 3 2 2 4 4 6 6 3 27 3 24 2 2 14 14 2 2 8 8 7 7 15 15 8 8 16 16 9 9 11 11 10 10 17 17 24 24 24 25 25 25 26 26 26 20 25 26 19 19 19 22 22 22 23 23 23 19 19 19 21 21 21 23 23 23 19 19 19 21 21 21 22 22 22 20 28 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 3 3 3 3 3 3 7 7 7 7 5 5 5 5 5 5 24 24 27 27 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 4 5 6 4 5 6 8 14 8 14 24 27 24 27 24 27 19 19 21 21 9 15 9 15 13 18 13 18 10 16 10 16 11 13 11 13 14 17 14 17 7 18 7 18 21 22 23 21 22 23 21 22 23 5 5 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 5 5 159.2328 -89.8335 20.3232 -32.8008 78.1329 -171.7104 -5.4374 173.0412 -173.0468 5.4318 3.9332 -29.7426 131.0943 97.4184 -119.7308 -153.4066 -58.9996 -9.877 142.4141 -1.986 178.101 -1.004 -0.5007 -179.6057 -177.8985 0.9536 0.6026 179.4547 0.0792 -179.4847 179.18 -0.3839 -179.4066 0.2605 0.1591 179.8262 -0.1581 -179.799 179.5091 -0.1319 -0.2866 -179.1563 179.3534 0.4836 -60.2622 59.4921 179.5953 179.6065 -60.6392 59.464 59.9771 179.7313 -60.1654 40.6454 159.312 -78.1493 58.6311 -61.3089 178.7028 -60.9797 179.0803 59.0919 178.8949 58.955 -61.0334 -59.5936 -179.6675 60.3802 60.0636 -60.0103 -179.9626 -179.8147 60.1114 -59.8409 59.8594 -60.1203 179.8783 -60.1453 179.875 59.8735 179.7752 59.7955 -60.206 -27.6243 91.0417 -146.5054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-02 1.00e-07 1.00e-07 2 2 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. -0.03418 0.00000 0.00015 0.00095 0.00162 0.00275 0.00332 0.00408 0.00507 0.00852 0.01020 0.01298 0.01624 0.01700 0.01792 0.01960 0.02145 0.02184 0.02423 0.02500 0.02689 0.02746 0.02872 0.03392 0.04372 0.04519 0.04661 0.04704 0.04751 0.04802 0.04861 0.05019 0.05368 0.06250 0.06685 0.07092 0.07815 0.08252 0.09646 0.09678 0.10601 0.11408 0.11453 0.11662 0.11972 0.12044 0.12293 0.12829 0.12983 0.13215 0.13775 0.14666 0.15183 0.16360 0.16650 0.17568 0.17584 0.18217 0.18671 0.18885 0.19182 0.19351 0.19477 0.20194 0.26548 0.27231 0.28210 0.30486 0.31568 0.32265 0.32556 0.32909 0.33870 0.34896 0.34994 0.35112 0.35141 0.35201 0.35214 0.35345 0.35425 0.35552 0.35673 0.35716 0.35759 0.36019 0.36225 0.36427 0.36607 0.37087 0.39781 0.41901 0.44027 0.44659 0.46046 0.46557 0.51737 0.53598 1.18607 R5 D4 D1 D3 D6 1 -0.91249 -0.16864 -0.16234 0.13310 0.12680 A7 A9 R2 A4 A6 Angle between quadratic step and forces= 84.88 degrees. Linear search not attempted -- option 19 set. 1 2 3 4 5 6 7 8 9 0.00048091 0.00027892 0.00022995 0.00021331 0.00019865 0.00018507 0.00019845 0.00012199 0.00077254 0.50484226 0.50061679 0.49803756 0.49544503 0.49282139 0.49011313 0.48082018 0.47808892 0.47446042 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 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 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 2.04948 2.60083 2.71017 2.55128 3.39959 2.55001 4.29212 6.20893 2.69048 2.68965 2.61190 2.05251 2.66929 2.05127 2.68567 2.66613 2.20762 2.61679 2.05136 2.04592 2.83837 2.06262 2.06042 2.06037 2.83692 2.83783 2.83429 2.05557 2.06001 2.05891 2.05773 2.05900 2.05958 2.05992 2.05972 2.05990 1.99915 2.05760 2.20818 2.12354 1.97792 2.05993 1.64219 1.89604 1.66420 2.26578 1.63966 0.82068 2.06621 2.17896 2.03773 2.13065 2.07205 2.08038 2.09652 2.09694 2.08970 2.10393 2.07552 2.10371 2.10578 2.08638 2.09101 2.12011 2.09531 2.06759 1.89199 1.89073 1.89214 1.93142 1.93231 1.92404 1.90782 1.90651 1.91523 1.91057 1.91177 1.91188 1.89304 1.89209 1.89491 1.92748 1.92804 1.92728 1.89168 1.89419 1.89151 1.92907 1.92890 1.92738 1.89370 1.89412 1.89442 1.92676 1.92718 1.92673 3.14139 2.36265 3.13705 3.14223 2.77914 -1.56789 0.35471 -0.57248 1.36368 -2.99691 -0.09490 3.02014 -3.02024 0.09480 0.06865 -0.51911 2.28803 1.70027 -2.08970 -2.67745 -1.02974 -0.17239 2.48560 -0.03466 3.10845 -0.01752 -0.00874 -3.13471 -3.10491 0.01664 0.01052 3.13207 0.00138 -3.13260 3.12728 -0.00670 -3.13124 0.00455 0.00278 3.13856 -0.00276 -3.13808 3.13302 -0.00230 -0.00500 -3.12687 3.13031 0.00844 -1.05177 1.03833 3.13453 3.13473 -1.05835 1.03784 1.04680 3.13690 -1.05009 0.70940 2.78052 -1.36396 1.02331 -1.07004 3.11895 -1.06430 3.12554 1.03135 3.12231 1.02896 -1.06523 -1.04010 -3.13579 1.05383 1.04831 -1.04738 -3.14094 -3.13836 1.04914 -1.04442 1.04474 -1.04930 3.13947 -1.04973 3.13941 1.04499 3.13767 1.04363 -1.05079 -0.48214 1.58898 -2.55700 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00012 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00009 -0.00001 -0.00002 0.00001 -0.00005 0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00020 -0.00002 0.00228 0.02516 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00006 -0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00002 -0.00002 -0.00293 -0.00178 -0.00378 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00009 -0.00004 0.00006 -0.00018 0.00009 -0.00001 0.00014 -0.00002 0.00003 0.00004 -0.00014 -0.00004 0.00005 0.00002 -0.00006 0.00004 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00006 0.00004 0.00003 0.00000 -0.00009 -0.00002 0.00001 0.00006 0.00655 -0.00360 0.00000 0.00002 -0.00026 -0.00029 -0.00029 0.00023 0.00020 0.00020 -0.00050 -0.00045 -0.00100 -0.00095 -0.00462 0.00107 -0.00463 0.00106 -0.00461 0.00108 -0.05497 -0.06064 -0.00034 -0.00219 0.00018 0.00011 0.00013 0.00006 -0.00020 -0.00021 -0.00014 -0.00015 -0.00004 -0.00007 0.00004 0.00001 -0.00005 -0.00006 -0.00002 -0.00003 0.00005 0.00007 0.00004 0.00007 0.00005 0.00007 0.00003 0.00004 -0.00104 -0.00092 -0.00097 -0.00085 -0.00074 -0.00078 -0.00085 -0.00074 -0.00078 0.06116 0.06107 0.06099 0.00039 0.00030 0.00036 0.00031 0.00022 0.00028 0.00042 0.00033 0.00039 0.00066 0.00061 0.00058 0.00084 0.00079 0.00076 0.00066 0.00062 0.00059 0.00032 0.00033 0.00031 0.00023 0.00023 0.00021 0.00029 0.00030 0.00027 0.00159 0.00166 0.00164 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00010 0.00002 -0.00010 0.00002 -0.00010 0.00002 -0.00344 -0.00356 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00357 0.00357 0.00357 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 2.04948 2.60083 2.71017 2.55128 3.39960 2.55000 4.29217 6.20947 2.69048 2.68965 2.61190 2.05251 2.66928 2.05127 2.68567 2.66613 2.20762 2.61679 2.05136 2.04592 2.83837 2.06262 2.06042 2.06037 2.83692 2.83783 2.83429 2.05557 2.06001 2.05891 2.05773 2.05900 2.05958 2.05992 2.05972 2.05991 1.99915 2.05760 2.20818 2.12354 1.97793 2.05993 1.64219 1.89604 1.66419 2.26573 1.63964 0.82060 2.06621 2.17896 2.03773 2.13065 2.07205 2.08038 2.09652 2.09694 2.08970 2.10393 2.07552 2.10371 2.10578 2.08638 2.09101 2.12011 2.09531 2.06759 1.89198 1.89074 1.89214 1.93141 1.93231 1.92404 1.90783 1.90651 1.91523 1.91057 1.91177 1.91188 1.89304 1.89209 1.89491 1.92748 1.92803 1.92728 1.89168 1.89419 1.89151 1.92907 1.92890 1.92738 1.89370 1.89412 1.89442 1.92676 1.92718 1.92673 3.14153 2.36257 3.13705 3.14223 2.77913 -1.56789 0.35470 -0.57248 1.36369 -2.99690 -0.09491 3.02013 -3.02026 0.09478 0.06855 -0.51908 2.28793 1.70029 -2.08979 -2.67743 -1.03318 -0.17595 2.48559 -0.03471 3.10846 -0.01752 -0.00874 -3.13471 -3.10492 0.01664 0.01051 3.13207 0.00138 -3.13260 3.12728 -0.00670 -3.13124 0.00455 0.00278 3.13856 -0.00276 -3.13808 3.13303 -0.00230 -0.00500 -3.12687 3.13031 0.00844 -1.05179 1.03831 3.13451 3.13471 -1.05837 1.03783 1.04678 3.13689 -1.05010 0.71297 2.78409 -1.36039 1.02331 -1.07003 3.11896 -1.06429 3.12555 1.03136 3.12232 1.02897 -1.06523 -1.04009 -3.13578 1.05385 1.04833 -1.04736 -3.14092 -3.13834 1.04915 -1.04441 1.04475 -1.04929 3.13948 -1.04973 3.13942 1.04499 3.13768 1.04363 -1.05079 -0.48210 1.58901 -2.55697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.000422 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.517512e-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 1 2 2 3 3 3 5 5 7 7 8 8 9 9 10 10 11 13 13 14 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 7 4 5 6 24 27 8 14 9 15 10 16 11 13 12 14 17 18 20 24 25 26 21 22 23 27 28 29 30 31 32 33 34 35 1.0845 1.3763 1.4342 1.3501 1.799 1.3494 2.2713 3.2856 1.4237 1.4233 1.3822 1.0861 1.4125 1.0855 1.4212 1.4109 1.1682 1.3847 1.0855 1.0827 1.502 1.0915 1.0903 1.0903 1.5012 1.5017 1.4998 1.0878 1.0901 1.0895 1.0889 1.0896 1.0899 1.0901 1.09 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 2 4 4 5 3 3 24 2 2 8 7 7 9 8 8 10 9 9 11 10 10 14 7 7 13 20 20 20 24 24 25 19 19 19 21 21 22 20 20 20 27 27 28 20 20 20 30 30 31 20 20 20 33 33 34 5 5 2 2 2 3 3 3 3 3 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 27 3 7 7 4 5 6 5 6 6 24 27 27 8 14 14 9 15 15 10 16 16 11 13 13 14 17 17 13 18 18 24 25 26 25 26 26 21 22 23 22 23 23 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 21 114.5427 117.8915 126.5192 121.6699 113.3263 118.0254 94.0907 108.6348 95.3517 129.8198 93.9458 47.0216 118.385 124.8451 116.7535 122.0772 118.72 119.1969 120.1218 120.1455 119.7313 120.5465 118.9188 120.5339 120.6523 119.5407 119.806 121.4736 120.0525 118.4642 108.4028 108.3311 108.4117 110.6619 110.713 110.2394 109.3103 109.2349 109.7345 109.4676 109.5366 109.5426 108.4629 108.4088 108.5702 110.4364 110.4684 110.4252 108.3855 108.5291 108.3757 110.5274 110.5177 110.4309 108.5013 108.525 108.5422 110.3952 110.4194 110.3935 179.9883 135.3699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 10 11 12 35 -1 179.7398 -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 1 1 1 7 7 7 1 1 3 3 2 2 4 4 6 6 3 27 3 24 2 2 14 14 2 2 8 8 7 7 15 15 8 8 16 16 9 9 11 11 10 10 17 17 24 24 24 25 25 25 26 26 26 20 25 26 19 19 19 22 22 22 23 23 23 19 19 19 21 21 21 23 23 23 19 19 19 21 21 21 22 22 22 20 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 3 3 3 3 3 3 7 7 7 7 5 5 5 5 5 5 24 24 27 27 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 4 5 6 4 5 6 8 14 8 14 24 27 24 27 24 27 19 19 21 21 9 15 9 15 13 18 13 18 10 16 10 16 11 13 11 13 14 17 14 17 7 18 7 18 21 22 23 21 22 23 21 22 23 5 5 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 5 159.2328 -89.8335 20.3232 -32.8008 78.1329 -171.7104 -5.4374 173.0412 -173.0468 5.4318 3.9332 -29.7426 131.0943 97.4184 -119.7308 -153.4066 -58.9996 -9.877 142.4141 -1.986 178.101 -1.004 -0.5007 -179.6057 -177.8985 0.9536 0.6026 179.4547 0.0792 -179.4847 179.18 -0.3839 -179.4066 0.2605 0.1591 179.8262 -0.1581 -179.799 179.5091 -0.1319 -0.2866 -179.1563 179.3534 0.4836 -60.2622 59.4921 179.5953 179.6065 -60.6392 59.464 59.9771 179.7313 -60.1654 40.6454 159.312 -78.1493 58.6311 -61.3089 178.7028 -60.9797 179.0803 59.0919 178.8949 58.955 -61.0334 -59.5936 -179.6675 60.3802 60.0636 -60.0103 -179.9626 -179.8147 60.1114 -59.8409 59.8594 -60.1203 179.8783 -60.1453 179.875 59.8735 179.7752 59.7955 -60.206 -27.6243 91.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0671590779 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.084538 0.000000 2.076159 1.376301 0.000000 3.292834 2.380762 1.350078 0.000000 3.184321 2.662957 1.798985 2.324990 0.000000 2.498766 2.336739 1.349405 2.192684 2.347355 0.000000 2.165241 1.434161 2.510031 3.009585 3.454013 3.696726 0.000000 2.636849 2.454636 3.758705 4.409091 4.625807 4.781353 1.423740 0.000000 4.016159 3.739026 4.952483 5.395897 5.673092 6.074357 2.455094 1.382160 0.000000 4.846699 4.279279 5.249635 5.365267 5.828598 6.513370 2.847156 2.421799 1.412525 0.000000 6.240452 5.700117 6.650195 6.685470 7.140106 7.927134 4.268309 3.722076 2.460809 1.421198 0.000000 7.393477 6.868061 7.807168 7.798107 8.244715 9.091103 5.436480 4.841475 3.523152 2.589412 1.168221 0.000000 4.612070 3.788651 4.448546 4.293061 4.959054 5.776354 2.449764 2.788678 2.431691 1.410856 2.459206 3.523226 0.000000 3.477739 2.532819 3.068924 2.966486 3.721506 4.398470 1.423301 2.424296 2.800254 2.429012 3.727352 4.847034 1.384743 0.000000 2.364624 2.645656 4.017837 4.905768 4.933300 4.795637 2.166311 1.086141 2.134174 3.402530 4.592552 5.650411 3.874774 3.410721 0.000000 4.682341 4.597921 5.883165 6.420224 6.595764 6.923562 3.435363 2.143724 1.085484 2.166634 2.687927 3.510028 3.416841 3.885731 2.457148 0.000000 5.573609 4.671002 5.120873 4.719679 5.481782 6.457106 3.429681 3.874196 3.415876 2.163126 2.682727 3.507341 1.085533 2.142488 4.960274 4.315178 0.000000 3.859573 2.795279 2.812276 2.291487 3.322979 4.117940 2.177457 3.416192 3.882667 3.399084 4.583408 5.640313 2.125729 1.082655 4.321225 4.968102 2.440360 0.000000 4.826971 4.688406 4.721481 5.426646 3.362785 5.343267 4.818166 5.264178 5.880349 6.101641 7.082566 7.985872 5.725723 5.095302 5.463302 6.488891 6.239332 5.177743 0.000000 4.640091 4.560394 5.009016 5.776814 4.092972 5.818077 4.338867 4.412116 4.807677 5.121888 5.990311 6.840821 5.057002 4.686456 4.604634 5.267624 5.667026 5.067315 1.502002 0.000000 4.724622 4.349360 4.845674 5.334672 4.131033 5.920082 3.725720 3.871198 3.984953 3.948375 4.734038 5.568681 3.793118 3.680297 4.398731 4.579750 4.280743 4.093957 2.449694 1.501233 0.000000 3.663733 3.891413 4.602709 5.623543 4.117148 5.274202 3.834464 3.653164 4.282499 4.991814 5.999928 6.934800 5.126516 4.615256 3.527160 4.625076 5.957330 5.164645 2.448944 1.501717 2.451844 0.000000 5.999360 6.004953 6.503810 7.268894 5.532415 7.270751 5.694965 5.547040 5.711402 6.013398 6.629042 7.301249 6.147101 5.997788 5.667378 5.957920 6.683106 6.433054 2.454971 1.499841 2.451355 2.451840 0.000000 4.068096 3.830084 3.691651 4.377892 2.271292 4.311937 4.132036 4.815000 5.596744 5.804758 6.924685 7.915869 5.258080 4.421834 5.057752 6.331032 5.793942 4.383298 1.091493 2.117187 2.667193 2.659659 3.395074 0.000000 5.163184 5.224428 5.240327 6.086472 3.884008 5.631412 5.542166 5.901009 6.606724 6.984897 7.983434 8.887837 6.692429 5.999719 5.919495 7.127511 7.268789 6.102927 1.090325 2.115405 3.390140 2.667676 2.666153 1.794440 0.000000 5.749937 5.472922 5.387849 5.883197 3.884641 6.071976 5.480044 5.995722 6.464921 6.474646 7.332914 8.154217 6.002908 5.500020 6.325576 7.102777 6.342965 5.469434 1.090300 2.116420 2.664484 3.390401 2.673158 1.794972 1.788873 0.000000 3.965905 3.428249 3.852939 4.265882 3.285623 5.005164 2.825366 3.287885 3.615211 3.534053 4.552922 5.523061 3.095098 2.714830 3.929601 4.413195 3.644807 3.052693 2.652940 2.114528 1.087761 2.675166 3.389468 2.404002 3.648800 2.987248 0.000000 5.676209 5.202836 5.512903 5.819257 4.576854 6.595619 4.574445 4.841713 4.832904 4.538181 5.135826 5.841104 4.238398 4.256325 5.448946 5.437752 4.471592 4.489880 2.675284 2.115572 1.090109 3.392140 2.658657 3.025711 3.661333 2.424786 1.788752 0.000000 4.970388 4.665644 5.406299 5.920959 4.979239 6.523193 3.802390 3.571086 3.370139 3.386987 3.995147 4.758510 3.609779 3.803847 4.095881 3.787026 4.159862 4.447361 3.391430 2.117208 1.089530 2.661852 2.678068 3.652076 4.208589 3.661529 1.788622 1.790083 0.000000 2.621940 2.823883 3.543975 4.617280 3.272277 4.230681 2.954537 3.015263 3.922574 4.648397 5.834330 6.874053 4.611204 3.870664 2.916765 4.444187 5.494396 4.368774 2.659150 2.114803 2.666962 1.088903 3.390345 2.402629 3.005495 3.650363 2.426837 3.661531 2.998286 0.000000 4.008664 4.264289 5.206345 6.191204 4.977327 5.965176 3.923191 3.354205 3.726138 4.556496 5.425435 6.288789 4.985613 4.714929 3.175969 3.853371 5.858446 5.447171 3.390758 2.117138 2.668958 1.089576 2.670351 3.650743 3.658966 4.209189 3.021240 3.655701 2.413441 1.790237 0.000000 4.106900 4.528095 5.130666 6.256685 4.541400 5.562118 4.720091 4.539842 5.253114 6.051042 7.052706 7.969027 6.192393 5.600398 4.221898 5.507486 7.029862 6.089248 2.665934 2.115403 3.391617 1.089885 2.665913 3.002573 2.418810 3.657672 3.663442 4.207780 3.654314 1.790386 1.789998 0.000000 6.754108 6.624597 6.986680 7.599124 5.844964 7.803711 6.258867 6.245648 6.317403 6.397126 6.906345 7.498682 6.405759 6.339251 6.502936 6.631056 6.779520 6.660178 2.671314 2.115505 2.669494 3.392746 1.090062 3.664677 3.004917 2.424618 3.652814 2.410586 3.025691 4.207293 3.662292 3.656303 0.000000 6.253940 6.412685 6.866130 7.750238 5.839453 7.458775 6.305176 6.146477 6.454734 6.906037 7.587262 8.284958 7.049042 6.769891 6.100194 6.650111 7.646378 7.182456 2.673787 2.115731 3.392341 2.667322 1.089957 3.662995 2.419737 3.018050 4.206964 3.652689 3.666377 3.656287 3.009931 2.415706 1.790069 0.000000 6.195803 6.234217 6.927022 7.700798 6.186922 7.768656 5.737446 5.336285 5.291298 5.645193 6.105576 6.685158 6.018502 6.060636 5.435424 5.365610 6.586287 6.649005 3.395398 2.116023 2.667860 2.671021 1.090055 4.210995 3.658609 3.663006 3.661604 2.995114 2.430197 3.660684 2.424656 3.010509 1.790412 1.790045 0.000000 0.3988753 0.2953480 0.1966321 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. NBasis= 427 RedAO= T EigKep= 1.34D-06 NBF= 427 NBsUse= 427 1.00D-06 EigRej= -1.00D+00 NBFU= 427 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= 424 424 424 424 424 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -914.744617174948 -914.744617174943 0.000000000005 -914.744617175 2 9.063861164831e+02 -4.826011634166e+03 1.660444966844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4214778686. IVT= 562393 IEndB= 562393 NGot= 26843545600 MDV= 22667968077 LenX= 22667968077 LenY= 22667785307 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 91378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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. MDV= 26843544819 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=4214231066. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 91378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 3.26D+02 1.35D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 5.34D+01 1.71D+00. 105 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 1.09D+00 1.09D-01. 105 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 7.79D-03 8.93D-03. 105 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 2.03D-05 4.17D-04. 73 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 3.28D-08 1.46D-05. 21 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 3.89D-11 6.00D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.00D-09 XBig12= 5.80D-14 1.93D-08. 3 vectors produced by pass 8 Test12= 2.44D-14 1.00D-09 XBig12= 4.89D-15 1.05D-08. 1 vectors produced by pass 9 Test12= 2.44D-14 1.00D-09 XBig12= 3.05D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 626 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.322 70.961 287.618 -79.377 -75.065 248.612 345.598 77.191 307.917 -86.699 -83.087 253.463 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT18141S Sat Mar 8 02:45:57 2025 -10.38970 -10.24253 -10.22806 -10.22573 -10.22483 -10.22295 -10.22092 -10.21620 -10.20635 -10.20624 -10.19122 -10.19031 -10.16887 -1.27943 -1.22109 -1.05860 -1.01311 -0.91449 -0.86769 -0.80291 -0.75530 -0.74579 -0.74116 -0.74015 -0.73862 -0.66293 -0.62063 -0.61606 -0.61300 -0.57203 -0.55062 -0.52263 -0.52074 -0.51404 -0.51355 -0.51243 -0.47615 -0.45278 -0.44545 -0.44298 -0.43727 -0.43662 -0.42733 -0.41870 -0.40689 -0.40469 -0.39481 -0.39448 -0.39371 -0.39336 -0.39243 -0.38945 -0.38576 -0.36764 -0.36032 -0.35284 -0.34686 -0.33174 -0.32319 -0.32223 -0.28212 -0.26462 -0.19027 -0.04898 -0.01745 0.00186 0.01346 0.01663 0.01963 0.02382 0.03566 0.03835 0.03925 0.04150 0.04252 0.04542 0.04619 0.05408 0.06299 0.06512 0.06594 0.07080 0.07570 0.08146 0.08463 0.08778 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2.42072 2.42335 2.43052 2.43920 2.44213 2.45571 2.46502 2.48441 2.52515 2.55100 2.56625 2.59217 2.59907 2.60928 2.61267 2.62401 2.63601 2.64476 2.66170 2.66581 2.66967 2.67699 2.68573 2.73664 2.74251 2.75140 2.76037 2.76421 2.81452 2.82416 2.84531 2.86317 2.86654 2.87477 2.88862 2.90998 2.91213 2.92109 2.96647 2.98634 2.99459 3.01175 3.03470 3.06403 3.08914 3.12085 3.20601 3.27444 3.28532 3.28886 3.29963 3.30624 3.30899 3.31843 3.34244 3.34691 3.41410 3.41855 3.42349 3.43241 3.46033 3.46733 3.50219 3.54228 3.55073 3.55140 3.57820 3.83923 4.22248 4.27138 4.35228 4.36256 4.42582 4.49097 4.52062 4.53589 4.59618 4.60556 4.62449 4.62964 4.69074 4.73566 4.94678 5.69460 6.08940 6.62907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 H C C F F F C C C C C N C C H H H H C N C C C H H H H H H H H H H H H 0.150927 -0.543459 0.710696 -0.310066 -0.623906 -0.320810 0.655719 -0.289620 -0.240909 0.245855 0.145620 -0.693928 -0.241897 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89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -373.0850 15.8969 28.4964 32.6302 44.1196 60.2056 64.2073 70.3546 79.2481 105.8745 119.1016 174.2341 212.8945 237.9618 291.9289 295.1287 299.6647 315.9368 331.8362 343.8695 368.7295 369.9625 373.9084 414.0800 464.7350 468.2299 471.4486 491.9832 507.3931 557.6190 567.1661 575.2929 614.1524 659.6924 694.6520 727.7632 755.8356 760.4646 831.5115 844.2120 846.9156 914.5875 957.8125 960.2541 966.4742 971.8168 983.9808 1022.1102 1091.0529 1095.1407 1097.0721 1110.9605 1150.2062 1191.3750 1195.7358 1197.4929 1247.5383 1256.6299 1314.2907 1316.7632 1317.3221 1332.6348 1344.0611 1349.2232 1449.9918 1453.2753 1457.3029 1461.1723 1471.5061 1475.2931 1478.2529 1481.2437 1481.9422 1498.7617 1508.1632 1511.7366 1512.7217 1515.1763 1544.5765 1567.9161 1648.9666 2285.6526 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