Gaussian 09 GINC-KIMIK2185 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0068,-.0025,-.0789;-.0165,-1.1736,-.9558;-.0132,-.73,-2.3065;-.1476,-2.533,-.6569;-.0731,-1.6256,-3.3531;-.1923,-3.4539,-1.709;-.2397,-2.8892,.361;-.1463,-2.9876,-3.0183;-.0779,-1.3173,-4.3907;-.2772,-4.5152,-1.5167;-.0096,-.0078,1.3368;-.6708,1.0209,2.0748;.6517,-1.0414,2.0668;-.6833,.9952,3.4525;-1.2464,1.7728,1.549;.6679,-1.0244,3.4455;1.2223,-1.7928,1.5351;-.0037,-.0154,4.1685;-1.2304,1.7574,3.9982;1.2116,-1.7933,3.985;.0097,1.1754,-.9467;.1356,2.5328,-.6368;.0204,.7418,-2.3006;.1896,3.4614,-1.6818;.2165,2.8823,.3845;.0901,1.645,-3.34;.1575,3.0046,-2.9948;.1058,1.3441,-4.3796;.2703,4.5214,-1.4809;.0239,.0053,5.6658;.7971,.7082,6.0072;-.9289,.3538,6.0763;.2608,-.9771,6.0825;.2049,3.7238,-3.7856;-.1878,-3.701,-3.8146; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1155.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 Opt freq 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 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 /mnt/data/applications/G09/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 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4631 1.4157 1.4631 1.4217 1.398 1.3787 1.4722 1.3989 1.0824 1.4045 1.0824 1.3906 1.0819 1.07 1.4283 1.4278 1.378 1.0831 1.379 1.0831 1.4127 1.0854 1.4113 1.0853 1.4977 1.398 1.4217 1.399 1.0825 1.3787 1.3906 1.0819 1.4044 1.0824 1.07 1.0992 1.0944 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.6077 106.7974 126.5948 108.6411 130.6046 120.4475 121.224 107.9502 130.7997 118.8401 121.9382 119.204 116.8217 122.8778 120.2959 119.0914 120.9716 119.9302 123.4644 118.1141 118.4105 120.9953 120.8702 118.1344 120.4922 119.6738 119.5714 120.5141 119.6877 119.553 121.0426 119.6146 119.3407 121.0244 119.6149 119.3588 118.7331 120.3763 120.8784 130.6333 108.6279 120.431 118.8427 121.9612 119.179 107.9709 130.7718 121.2328 119.1025 120.9628 119.9284 116.8322 122.865 120.2987 123.4482 118.4259 118.1158 109.4033 111.2999 111.8799 106.9917 107.6939 109.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8471 6.3364 -0.2852 -173.7958 -146.8349 33.296 33.3228 -146.5463 -173.9425 -0.4433 5.9253 179.4244 -177.4522 0.8795 -3.1645 175.1673 176.7451 -1.7138 3.8808 -174.578 0.4177 179.6392 -177.4857 1.7358 -1.158 177.0164 176.9574 -4.8682 -1.9346 179.0177 176.5671 -2.4806 1.5853 -179.6421 -177.6575 1.1152 -0.8317 -179.6009 178.2262 -0.543 179.0669 4.9778 -1.0604 -175.1495 178.6572 4.3701 -1.2156 -175.5027 2.4056 -177.0591 176.5007 -2.964 2.1646 -177.3296 176.4594 -3.0348 -1.4685 177.2705 177.9976 -3.2634 -0.839 -179.5714 178.6564 -0.076 -80.8269 37.199 159.9182 97.8847 -144.0894 -21.3702 176.721 -1.7642 3.8687 -174.6165 0.9788 -177.4044 175.2599 -3.1232 -1.9377 178.9756 176.5903 -2.4964 -177.6037 1.6626 0.3654 179.6316 -0.8424 -179.6682 178.2539 -0.5719 1.6236 -179.5472 -177.6626 1.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 210 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 330 RedAO= T EigKep= 3.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Berny optimization. local minimum Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.01383 0.01480 0.01492 0.01645 0.01730 0.01764 0.01815 0.01819 0.01871 0.01937 0.02001 0.02053 0.02084 0.02103 0.02105 0.02108 0.02120 0.02133 0.02136 0.02161 0.02162 0.02169 0.02178 0.02183 0.02193 0.02234 0.02240 0.02722 0.03112 0.07070 0.07375 0.14422 0.15709 0.15957 0.15988 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16012 0.16042 0.16082 0.16298 0.20636 0.21997 0.22004 0.22219 0.22620 0.23049 0.23896 0.24419 0.24863 0.24888 0.24989 0.24999 0.25856 0.30016 0.31843 0.32800 0.33778 0.34306 0.34464 0.35353 0.35358 0.35444 0.35536 0.35656 0.35679 0.35706 0.35719 0.35762 0.35768 0.35977 0.37230 0.37728 0.37893 0.38376 0.39791 0.40239 0.41094 0.41269 0.42628 0.42902 0.43534 0.43738 0.44554 0.45042 0.45501 0.46230 0.46743 0.46844 0.46973 0.48620 0.48730 0.53216 0.00000000e+00 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 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 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 2.74586 2.70311 2.74613 2.69083 2.64643 2.60550 2.78918 2.64563 2.04823 2.66862 2.05092 2.63709 2.04976 2.05172 2.68517 2.68375 2.61288 2.04829 2.61497 2.04823 2.66244 2.05217 2.65989 2.05202 2.83871 2.64651 2.69083 2.64562 2.04833 2.60556 2.63711 2.04974 2.66853 2.05095 2.05169 2.07586 2.06852 2.06623 2.20494 1.87441 2.20383 1.89534 2.28234 2.10131 2.10780 1.87979 2.29522 2.07107 2.11848 2.09338 2.06556 2.11853 2.09902 2.10099 2.08920 2.09286 2.11820 2.07898 2.08579 2.11053 2.11000 2.06265 2.10376 2.08752 2.08867 2.10375 2.08830 2.08819 2.11380 2.08567 2.08371 2.11385 2.08586 2.08346 2.06775 2.10376 2.11148 2.28257 1.89525 2.10120 2.07109 2.11871 2.09316 1.87981 2.29510 2.10790 2.10107 2.08923 2.09276 2.06556 2.11848 2.09907 2.11813 2.08578 2.07906 1.91808 1.94336 1.95077 1.86909 1.87829 1.90130 3.13821 0.09689 -0.00517 -3.04649 -2.51173 0.63104 0.63198 -2.50843 -3.04785 -0.00635 0.09195 3.13346 -3.10085 0.01427 -0.04727 3.06785 3.09010 -0.02765 0.05873 -3.05902 0.00573 3.13439 -3.10218 0.02648 -0.01819 3.09345 3.09303 -0.07851 -0.03013 3.12879 3.08798 -0.03629 0.02326 -3.14075 -3.10555 0.01362 -0.01106 -3.13015 3.11317 -0.00591 3.12795 0.07303 -0.01479 -3.06972 3.12058 0.06175 -0.01986 -3.07869 0.03723 -3.09800 3.09210 -0.04314 0.03265 -3.10334 3.09149 -0.04450 -0.02458 3.09597 3.11066 -0.05198 -0.01054 -3.13099 3.12546 0.00501 -1.40840 0.65967 2.79056 1.71162 -2.50350 -0.37260 3.08982 -0.02851 0.05824 -3.06009 0.01500 -3.10048 3.06877 -0.04671 -0.02999 3.12869 3.08869 -0.03581 -3.10290 0.02599 0.00548 3.13438 -0.01091 -3.13022 3.11356 -0.00575 0.02316 -3.14063 -3.10588 0.01351 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00003 0.00003 0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00008 0.00005 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00007 0.00000 0.00005 -0.00004 0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00005 -0.00004 -0.00008 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00005 0.00000 -0.00004 0.00001 0.00057 0.00054 0.00053 0.00053 0.00049 0.00048 -0.00001 0.00003 0.00000 0.00003 0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00006 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00019 0.00029 0.00013 0.00023 -0.00007 -0.00007 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00005 0.00002 0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00007 -0.00007 -0.00003 -0.00005 0.00000 0.00005 0.00010 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00059 0.00056 0.00054 0.00054 0.00051 0.00049 -0.00002 0.00002 -0.00002 0.00003 0.00008 0.00002 0.00007 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00005 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 2.74586 2.70313 2.74612 2.69083 2.64643 2.60549 2.78917 2.64564 2.04823 2.66865 2.05093 2.63709 2.04977 2.05174 2.68516 2.68374 2.61288 2.04830 2.61498 2.04824 2.66244 2.05217 2.65989 2.05202 2.83873 2.64650 2.69082 2.64562 2.04833 2.60555 2.63711 2.04975 2.66857 2.05096 2.05172 2.07586 2.06853 2.06622 2.20498 1.87441 2.20380 1.89534 2.28234 2.10133 2.10778 1.87979 2.29524 2.07106 2.11849 2.09339 2.06559 2.11853 2.09899 2.10101 2.08918 2.09286 2.11816 2.07899 2.08581 2.11052 2.11001 2.06265 2.10376 2.08750 2.08868 2.10375 2.08829 2.08818 2.11380 2.08567 2.08370 2.11385 2.08586 2.08346 2.06775 2.10374 2.11150 2.28254 1.89525 2.10122 2.07107 2.11870 2.09318 1.87981 2.29513 2.10788 2.10110 2.08920 2.09276 2.06558 2.11848 2.09905 2.11810 2.08581 2.07906 1.91810 1.94334 1.95078 1.86907 1.87831 1.90129 3.13820 0.09689 -0.00513 -3.04644 -2.51154 0.63133 0.63211 -2.50820 -3.04792 -0.00642 0.09193 3.13343 -3.10087 0.01428 -0.04729 3.06785 3.09011 -0.02760 0.05875 -3.05896 0.00574 3.13441 -3.10220 0.02647 -0.01824 3.09347 3.09301 -0.07847 -0.03013 3.12878 3.08794 -0.03633 0.02327 -3.14074 -3.10555 0.01362 -0.01107 -3.13016 3.11316 -0.00593 3.12798 0.07310 -0.01486 -3.06974 3.12053 0.06175 -0.01982 -3.07860 0.03726 -3.09798 3.09209 -0.04315 0.03266 -3.10333 3.09145 -0.04454 -0.02455 3.09595 3.11069 -0.05199 -0.01058 -3.13099 3.12541 0.00501 -1.40781 0.66023 2.79111 1.71215 -2.50299 -0.37211 3.08980 -0.02849 0.05823 -3.06006 0.01508 -3.10047 3.06884 -0.04670 -0.02998 3.12870 3.08866 -0.03584 -3.10298 0.02595 0.00548 3.13441 -0.01090 -3.13024 3.11356 -0.00578 0.02315 -3.14061 -3.10592 0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001343 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.322342e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.453 1.4304 1.4532 1.4239 1.4004 1.3788 1.476 1.4 1.0839 1.4122 1.0853 1.3955 1.0847 1.0857 1.4209 1.4202 1.3827 1.0839 1.3838 1.0839 1.4089 1.086 1.4076 1.0859 1.5022 1.4005 1.4239 1.4 1.0839 1.3788 1.3955 1.0847 1.4121 1.0853 1.0857 1.0985 1.0946 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.3337 107.3959 126.2703 108.5951 130.7686 120.3964 120.7679 107.7038 131.5064 118.6637 121.3802 119.942 118.3478 121.383 120.265 120.3779 119.7024 119.9123 121.3637 119.117 119.5069 120.9244 120.8942 118.1814 120.5366 119.6059 119.672 120.536 119.6505 119.6444 121.1116 119.4999 119.3875 121.1148 119.5109 119.3734 118.4735 120.5364 120.9789 130.7816 108.5898 120.3897 118.6646 121.393 119.929 107.7054 131.4995 120.7738 120.3827 119.7038 119.9063 118.3479 121.38 120.2681 121.3601 119.5066 119.1212 109.8978 111.3465 111.7708 107.091 107.618 108.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 179.8061 5.5514 -0.2963 -174.551 -143.9117 36.1561 36.2096 -143.7227 -174.6292 -0.3636 5.2685 179.5341 -177.6655 0.8176 -2.7083 175.7749 177.0496 -1.5845 3.3649 -175.2691 0.3283 179.5876 -177.742 1.5173 -1.0419 177.2419 177.2176 -4.4985 -1.7261 179.2663 176.9282 -2.0795 1.3328 -179.9519 -177.9351 0.7802 -0.6339 -179.3443 178.3717 -0.3387 179.2183 4.1841 -0.8476 -175.8819 178.7961 3.5379 -1.138 -176.3962 2.1331 -177.5025 177.164 -2.4715 1.8706 -177.8084 177.1291 -2.5499 -1.4084 177.386 178.2276 -2.978 -0.6036 -179.3925 179.0758 0.2869 -80.6954 37.796 159.8875 98.0686 -143.44 -21.3486 177.0338 -1.6335 3.337 -175.3303 0.8594 -177.6447 175.8276 -2.6765 -1.7183 179.2609 176.969 -2.0517 -177.7833 1.4894 0.3138 179.5865 -0.6249 -179.3482 178.3939 -0.3294 1.3272 -179.9446 -177.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0308456150 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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3.778394 4.467347 2.872975 4.947139 4.029932 5.254038 5.143222 5.866722 0.000000 2.594556 3.718646 3.672538 5.070473 4.981106 6.088419 5.511577 6.048151 5.377487 7.107542 3.217127 3.227486 4.482481 4.459577 2.735330 5.419431 4.924000 5.437015 4.915295 6.393371 1.400474 0.000000 2.336369 2.341851 1.475970 3.672489 2.603216 4.244819 4.509158 3.831065 2.927666 5.327674 3.720929 4.444331 4.755755 5.811149 4.186239 6.048753 4.743251 6.521097 6.510034 6.880865 1.423924 2.450817 0.000000 3.814102 4.691190 4.244766 6.088353 5.373224 6.924093 6.672887 6.623091 5.496391 7.988898 4.600660 4.581953 5.848644 5.779082 3.956805 6.807722 6.208532 6.804980 6.122488 7.765798 2.408801 1.400002 2.793279 0.000000 2.919688 4.264783 4.509493 5.511945 5.865916 6.673302 5.760913 6.816434 6.358186 7.633041 3.034240 2.683390 4.245657 3.721102 2.224356 4.944332 4.866521 4.753639 4.072736 5.938594 2.172032 1.083932 3.441184 2.156191 0.000000 3.644596 3.697550 2.603176 4.981078 3.304296 5.373282 5.865616 4.690257 3.160794 6.452574 4.961872 5.505388 6.051271 6.870980 5.072828 7.307572 6.055360 7.689646 7.460128 8.158551 2.436743 2.838506 1.378804 2.447979 3.921414 0.000000 4.210214 4.678363 3.831025 6.048121 4.690223 6.623129 6.816095 6.053995 4.567621 7.707546 5.304580 5.542777 6.503492 6.839420 4.956903 7.623842 6.680150 7.797449 7.273803 8.538511 2.777942 2.425630 2.396708 1.395499 3.405118 1.412127 0.000000 4.488472 4.242943 2.927527 5.377388 3.160698 5.496372 6.357868 4.567580 2.667400 6.538821 5.869502 6.504200 6.878421 7.878025 6.091393 8.184072 6.765951 8.651159 8.492057 8.987344 3.429962 3.923424 2.153471 3.426757 5.005871 1.085316 2.171871 0.000000 4.729654 5.717667 5.327630 7.107512 6.452515 7.988922 7.632657 7.707519 6.538823 9.047684 5.324972 5.085888 6.562391 6.139639 4.394850 7.385344 7.007249 7.226961 6.329224 8.352057 3.394291 2.154405 3.877757 1.084677 2.478510 3.426373 2.152514 4.315454 0.000000 5.765298 6.734887 8.019540 6.820806 9.171010 8.155414 6.042963 9.216332 10.144317 8.477880 4.334954 3.803661 3.807821 2.528281 4.665424 2.532672 4.669905 1.502183 2.727886 2.734814 6.721628 6.791175 8.012417 8.121608 6.004151 9.156742 9.190342 10.133642 8.435160 0.000000 6.207795 7.280171 8.500001 7.492509 9.705312 8.847821 6.785503 9.845550 10.641732 9.229177 4.806458 4.224432 4.327933 2.975244 5.032043 3.104192 5.159043 2.141609 3.046582 3.253073 7.022625 6.918181 8.360888 8.184453 6.039106 9.424495 9.332056 10.432513 8.387173 1.098499 0.000000 6.255630 7.254490 8.511449 7.356077 9.670202 8.684647 6.581031 9.734398 10.628511 9.004256 4.848376 4.077174 4.535633 2.720787 4.770860 3.370984 5.468633 2.156807 2.538596 3.679696 7.150010 7.157388 8.457239 8.454689 6.344479 9.571126 9.553799 10.560133 8.718714 1.094615 1.763986 0.000000 6.262240 7.056504 8.409816 6.937476 9.468307 8.199168 6.053609 9.358879 10.485274 8.390282 4.855034 4.578467 4.042739 3.420647 5.518897 2.670836 4.726219 2.161124 3.750465 2.444169 7.357969 7.575812 8.570430 8.937529 6.861722 9.782491 9.933175 10.713789 9.321768 1.093400 1.768981 1.780595 0.000000 5.294110 5.702383 4.743138 7.050044 5.431344 7.527257 7.857127 6.832256 5.121931 8.608543 6.382438 6.565914 7.578957 7.836487 5.924908 8.686500 7.741391 8.827977 8.208619 9.598779 3.863630 3.405053 3.377708 2.149102 4.295055 2.159888 1.085710 2.487604 2.471049 10.196079 10.295027 10.540368 10.964692 0.000000 5.293891 3.863507 3.377698 3.405026 2.159897 2.149107 4.295121 1.085724 2.487530 2.471153 6.383179 7.582037 6.565973 8.691187 7.741878 7.840437 5.919637 8.835416 9.602878 8.210514 5.702348 7.050066 4.743171 7.527201 7.857458 5.431355 6.832225 5.121860 8.608491 10.225318 10.874376 10.741362 10.319399 7.515862 0.000000 0.5285961 0.2558522 0.1766207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 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= 330 RedAO= T EigKep= 3.11D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 2.09387644e-02 2.77625422e-02 3.42791909e-01 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 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 1 1 0.000007585 0.000019915 -0.014455405 -0.000966926 0.003581847 0.003621585 0.000046468 0.003519190 -0.001728509 -0.000434943 -0.004274975 0.002400713 0.000245004 0.000422983 0.007864714 0.000692321 0.007214106 0.001115627 0.000076365 0.000982179 0.001446545 0.000108621 -0.003752485 -0.002826252 0.000070514 0.001788190 -0.000999108 -0.000193690 -0.001278707 0.001409162 0.000115139 -0.000142184 0.009835288 0.001048632 -0.004322176 -0.003776008 -0.001070925 0.004468466 -0.003833850 0.001679672 -0.002504299 0.003447284 0.000250260 0.000084859 -0.000466445 -0.001682658 0.002479183 0.003497148 -0.000229097 -0.000101982 -0.000449000 -0.000293932 -0.000308841 -0.003038196 0.000003277 0.000270138 0.000329666 -0.000053047 -0.000257137 0.000345646 0.000966575 -0.003565017 0.003578629 0.000415033 0.004268764 0.002446566 -0.000036147 -0.003513605 -0.001834921 -0.000712058 -0.007206403 0.001102049 -0.000120735 -0.001032195 0.001410568 -0.000349722 -0.000487489 0.007819833 -0.000110797 0.003766184 -0.002780194 -0.000065223 -0.001786361 -0.001047331 0.000184702 0.001275582 0.001410220 0.000787493 0.001092857 0.001042331 -0.000177281 -0.000316490 0.000521713 -0.000060617 -0.000405560 0.000393755 -0.000256132 -0.000055624 0.000348797 0.000805200 0.008284533 -0.009030413 -0.000688932 -0.008207446 -0.009122204 0.014455405 0.003329217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.020339694045 -771.020340340716 -0.000000646671 -771.020340345105 -0.000000004388 -771.020340350701 -0.000000005596 -771.020340351054 -0.000000000353 -771.020340351137 -0.000000000083 -771.020340351140 -0.000000000002 -771.020340351 7 7.634148356480e+02 -4.476335271512e+03 1.586478823164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1510161500. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 4010897529 LenX= 4010897529 LenY= 4010788188 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT6851.100S Tue Jul 9 16:42:21 2024 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.017365 0.078607 0.077689 -0.177283 -0.175227 -0.128279 0.184748 -0.119908 0.184056 0.180735 0.096915 -0.146493 -0.145699 -0.176326 0.188911 -0.179662 0.189089 0.191694 0.177419 0.177874 0.078879 -0.177265 0.077313 -0.128234 0.184541 -0.175120 -0.119908 0.184002 0.180662 -0.538081 0.201841 0.190381 0.186329 0.179208 0.179223 1.00000 -10.25924 -10.25896 -10.25805 -10.25803 -10.25761 -10.25720 -10.25582 -10.25581 -10.24940 -10.24940 -10.24423 -10.24423 -10.24319 -10.24308 -10.22049 -0.96141 -0.91919 -0.90395 -0.87064 -0.84106 -0.81624 -0.80929 -0.80018 -0.77488 -0.76177 -0.72006 -0.68772 -0.66882 -0.65314 -0.64676 -0.62964 -0.61870 -0.57746 -0.55461 -0.55456 -0.52336 -0.52126 -0.51040 -0.50216 -0.49581 -0.48666 -0.47792 -0.47549 -0.47374 -0.46321 -0.46083 -0.45946 -0.42806 -0.42085 -0.41859 -0.41131 -0.40860 -0.40199 -0.39998 -0.38684 -0.38669 -0.35859 -0.33763 -0.31052 -0.30585 -0.29704 -0.27577 -0.18799 -0.08267 -0.06769 -0.05805 -0.05355 -0.01607 0.00004 0.05698 0.06433 0.06747 0.08199 0.08898 0.09589 0.09674 0.10633 0.11877 0.12157 0.13311 0.13559 0.14044 0.14274 0.15404 0.16193 0.16573 0.17554 0.17823 0.19474 0.20285 0.20794 0.21937 0.22432 0.24471 0.25989 0.26066 0.26734 0.27839 0.31330 0.32028 0.32801 0.33744 0.35667 0.36237 0.42715 0.42886 0.44780 0.45119 0.46352 0.46989 0.47257 0.48261 0.48702 0.48816 0.50112 0.50343 0.50598 0.50828 0.51686 0.52726 0.52852 0.53081 0.53580 0.54502 0.54639 0.54944 0.55836 0.56169 0.56473 0.56608 0.57154 0.58244 0.58325 0.58392 0.58940 0.59496 0.59547 0.60806 0.64038 0.64415 0.65652 0.66749 0.68569 0.69536 0.70540 0.72049 0.73795 0.74701 0.75091 0.75970 0.77694 0.78578 0.79593 0.79677 0.80745 0.81092 0.81836 0.82137 0.82975 0.83698 0.85503 0.85974 0.86663 0.86877 0.86999 0.87785 0.89682 0.91891 0.92034 0.93362 0.93581 0.94443 0.94870 0.96126 0.96715 0.98681 1.00828 1.02958 1.03701 1.04711 1.06569 1.08331 1.08993 1.12137 1.13725 1.14130 1.15178 1.15713 1.17155 1.18356 1.19098 1.19379 1.21435 1.25705 1.26743 1.29452 1.30791 1.34033 1.35058 1.36543 1.38245 1.38470 1.38526 1.39053 1.39345 1.41370 1.41944 1.42148 1.43532 1.43751 1.44091 1.44365 1.47173 1.51694 1.52448 1.54160 1.55441 1.60186 1.63635 1.68136 1.71109 1.71174 1.72025 1.73467 1.74774 1.77756 1.79138 1.79532 1.80724 1.82353 1.84540 1.85444 1.85876 1.86040 1.86839 1.87883 1.89502 1.91405 1.91494 1.92648 1.93819 1.95124 1.98332 1.98563 2.02017 2.02993 2.03793 2.05146 2.08068 2.08427 2.08861 2.10582 2.12437 2.13873 2.14997 2.15412 2.17069 2.17966 2.18903 2.19721 2.21790 2.21919 2.23514 2.23972 2.26495 2.28012 2.28351 2.30413 2.30504 2.34831 2.35380 2.37897 2.38014 2.44861 2.47108 2.49117 2.53966 2.55919 2.57988 2.58192 2.58582 2.60359 2.61107 2.61560 2.62553 2.64165 2.65279 2.69131 2.70137 2.72703 2.73120 2.75846 2.78989 2.80936 2.81322 2.86801 2.88897 2.92665 2.93939 3.09342 3.11543 3.26071 3.29273 3.36857 3.45477 4.00653 4.02394 4.03320 4.03906 4.04191 4.06938 4.07266 4.08232 4.11234 4.13264 4.20394 4.24756 4.27879 4.29164 4.34079 4.38061 4.43467 4.61432 4.75400 4.75648 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.015123 0.073508 0.087914 -0.166330 -0.185045 -0.134689 0.187086 -0.114565 0.182824 0.180239 0.098589 -0.150404 -0.149354 -0.178100 0.186072 -0.181576 0.186173 0.192075 0.175512 0.175798 0.073518 -0.166379 0.087793 -0.134631 0.186954 -0.184923 -0.114620 0.182795 0.180170 -0.537456 0.199892 0.188742 0.184638 0.186308 0.186349 1.00000 1.79330630e-02 2.64939870e-02 1.15043405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0456 0.0673 0.2924 0.3035 -114.2636 -75.0897 -50.3491 -1.8817 0.1890 0.4515 -34.3628 4.8111 29.5517 -1.8817 0.1890 0.4515 -0.4845 -0.1090 54.0027 0.5759 0.5884 16.2716 1.7545 2.1385 -52.0634 -17.6292 -221.3100 -2017.1743 -3925.4882 -19.6105 -2.7674 23.3996 -3.1231 6.4550 13.9804 -486.1789 -929.0672 -1036.6772 3.1038 2.5836 -26.9841 0 -771.0203404 5.437E-9 6.89E-6 -25.5479065,3.5769406,21.9709659,-1.3989659,0.1405339,0.3356684 C01 [X(C20H15)] 0.0174383 0.0264589 0.1181085 0.000012783 0.000000425 0.000013318 -0.000002811 -0.000005092 -0.000013743 -0.000001840 0.000011526 -0.000003412 -0.000000730 -0.000011558 0.000006016 0.000002426 0.000004699 0.000019746 0.000005629 0.000019249 0.000000156 -0.000001132 -0.000000993 -0.000005681 0.000001878 -0.000014905 -0.000005830 0.000000540 0.000000357 -0.000003946 0.000004421 -0.000004761 0.000004259 -0.000007360 0.000000147 -0.000012815 0.000005555 -0.000001147 0.000012556 0.000000527 0.000005332 0.000009202 0.000000530 0.000007659 -0.000007614 -0.000004481 0.000000622 -0.000003403 -0.000001497 -0.000001526 -0.000001177 0.000006677 0.000005550 0.000002556 0.000000874 -0.000007887 0.000001466 -0.000000682 -0.000000215 0.000000066 0.000001917 0.000002170 -0.000000442 -0.000004368 0.000003503 -0.000012791 -0.000007436 0.000006373 0.000009681 0.000002817 -0.000011567 -0.000004373 -0.000004401 -0.000019821 -0.000002995 -0.000001290 -0.000001646 -0.000001548 -0.000002302 -0.000009080 0.000019255 -0.000000906 0.000014879 -0.000005942 -0.000001909 -0.000002116 -0.000004224 -0.000004071 0.000003916 0.000002694 0.000006822 0.000000475 0.000000336 -0.000005327 0.000005986 0.000000930 -0.000002633 -0.000002213 0.000000448 0.000003120 0.000003104 0.000000510 -0.000004631 0.000004710 -0.000007392 0.000003291 -0.000006156 -0.000005869 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0053,-.0036,-.0936;-.0284,-1.1707,-.9589;-.0214,-.7319,-2.3135;-.1602,-2.5315,-.6555;-.088,-1.6395,-3.3493;-.2125,-3.4523,-1.7088;-.2436,-2.8759,.3688;-.1704,-3.0132,-3.0327;-.09,-1.3157,-4.3851;-.3024,-4.5114,-1.4928;-.0079,-.0088,1.3368;-.7062,.9885,2.0694;.6889,-1.0104,2.0636;-.7167,.9665,3.4519;-1.3006,1.7242,1.54;.7021,-.9941,3.4472;1.2777,-1.748,1.5304;-.0028,-.0133,4.1698;-1.2894,1.7129,3.9943;1.2697,-1.7472,3.9856;.0234,1.1709,-.949;.1518,2.5293,-.6336;.0268,.7433,-2.3072;.2115,3.4587,-1.6789;.2263,2.8658,.3941;.1009,1.6594,-3.335;.18,3.0305,-3.0067;.1108,1.3441,-4.3734;.2988,4.5162,-1.4536;.0246,.0096,5.6716;.7669,.7402,6.0209;-.9434,.3125,6.0832;.2978,-.9642,6.0871;.2379,3.7628,-3.8062;-.2226,-3.7389,-3.8387; Gaussian 09 GINC-KIMIK2185 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0053,-.0036,-.0936;-.0284,-1.1707,-.9589;-.0214,-.7319,-2.3135;-.1602,-2.5315,-.6555;-.088,-1.6395,-3.3493;-.2125,-3.4523,-1.7088;-.2436,-2.8759,.3688;-.1704,-3.0132,-3.0327;-.09,-1.3157,-4.3851;-.3024,-4.5114,-1.4928;-.0079,-.0088,1.3368;-.7062,.9885,2.0694;.6889,-1.0104,2.0636;-.7167,.9665,3.4519;-1.3006,1.7242,1.54;.7021,-.9941,3.4472;1.2777,-1.748,1.5304;-.0028,-.0133,4.1698;-1.2894,1.7129,3.9943;1.2697,-1.7472,3.9856;.0234,1.1709,-.949;.1518,2.5293,-.6336;.0268,.7433,-2.3072;.2115,3.4587,-1.6789;.2263,2.8658,.3941;.1009,1.6594,-3.335;.18,3.0305,-3.0067;.1108,1.3441,-4.3734;.2988,4.5162,-1.4536;.0246,.0096,5.6716;.7669,.7402,6.0209;-.9434,.3125,6.0832;.2978,-.9642,6.0871;.2379,3.7628,-3.8062;-.2226,-3.7389,-3.8387; Opt freq 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-1156.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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.453 1.4304 1.4532 1.4239 1.4004 1.3788 1.476 1.4 1.0839 1.4122 1.0853 1.3955 1.0847 1.0857 1.4209 1.4202 1.3827 1.0839 1.3838 1.0839 1.4089 1.086 1.4076 1.0859 1.5022 1.4005 1.4239 1.4 1.0839 1.3788 1.3955 1.0847 1.4121 1.0853 1.0857 1.0985 1.0946 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.3337 107.3959 126.2703 108.5951 130.7686 120.3964 120.7679 107.7038 131.5064 118.6637 121.3802 119.942 118.3478 121.383 120.265 120.3779 119.7024 119.9123 121.3637 119.117 119.5069 120.9244 120.8942 118.1814 120.5366 119.6059 119.672 120.536 119.6505 119.6444 121.1116 119.4999 119.3875 121.1148 119.5109 119.3734 118.4735 120.5364 120.9789 130.7816 108.5898 120.3897 118.6646 121.393 119.929 107.7054 131.4995 120.7738 120.3827 119.7038 119.9063 118.3479 121.38 120.2681 121.3601 119.5066 119.1212 109.8978 111.3465 111.7708 107.091 107.618 108.9367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8061 5.5514 -0.2963 -174.551 -143.9117 36.1561 36.2096 -143.7227 -174.6292 -0.3636 5.2685 179.5341 -177.6655 0.8176 -2.7083 175.7749 177.0496 -1.5845 3.3649 -175.2691 0.3283 179.5876 -177.742 1.5173 -1.0419 177.2419 177.2176 -4.4985 -1.7261 179.2663 176.9282 -2.0795 1.3328 -179.9519 -177.9351 0.7802 -0.6339 -179.3443 178.3717 -0.3387 179.2183 4.1841 -0.8476 -175.8819 178.7961 3.5379 -1.138 -176.3962 2.1331 -177.5025 177.164 -2.4715 1.8706 -177.8084 177.1291 -2.5499 -1.4084 177.386 178.2276 -2.978 -0.6036 -179.3925 179.0758 0.2869 -80.6954 37.796 159.8875 98.0686 -143.44 -21.3486 177.0338 -1.6335 3.337 -175.3303 0.8594 -177.6447 175.8276 -2.6765 -1.7183 179.2609 176.969 -2.0517 -177.7833 1.4894 0.3138 179.5865 -0.6249 -179.3482 178.3939 -0.3294 1.3272 -179.9446 -177.9539 0.7743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00052 0.00936 0.00952 0.01154 0.01328 0.01353 0.01593 0.01623 0.01682 0.01688 0.01723 0.01857 0.02067 0.02092 0.02118 0.02250 0.02260 0.02374 0.02385 0.02412 0.02432 0.02588 0.02627 0.02676 0.02742 0.02787 0.02805 0.02823 0.02879 0.03174 0.05665 0.05998 0.11136 0.11353 0.11458 0.11880 0.11965 0.12244 0.12316 0.12542 0.12582 0.12586 0.12642 0.12752 0.13162 0.14522 0.15153 0.15627 0.16556 0.17834 0.18287 0.18899 0.19128 0.19211 0.19349 0.19456 0.20114 0.20160 0.20254 0.21936 0.23060 0.26599 0.28458 0.29394 0.29815 0.30098 0.31704 0.33486 0.33929 0.34370 0.34974 0.35724 0.36023 0.36239 0.36425 0.36456 0.36465 0.36597 0.36643 0.36665 0.36713 0.36779 0.36785 0.37205 0.39596 0.39859 0.41217 0.41229 0.42777 0.44020 0.44500 0.45093 0.45124 0.46317 0.47001 0.47080 0.51242 0.51394 0.51870 Angle between quadratic step and forces= 80.40 degrees. 1 2 3 0.00178742 0.00000648 0.00000000 0.00000628 0.00000001 0.00000001 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 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 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 2.74586 2.70311 2.74613 2.69083 2.64643 2.60550 2.78918 2.64563 2.04823 2.66862 2.05092 2.63709 2.04976 2.05172 2.68517 2.68375 2.61288 2.04829 2.61497 2.04823 2.66244 2.05217 2.65989 2.05202 2.83871 2.64651 2.69083 2.64562 2.04833 2.60556 2.63711 2.04974 2.66853 2.05095 2.05169 2.07586 2.06852 2.06623 2.20494 1.87441 2.20383 1.89534 2.28234 2.10131 2.10780 1.87979 2.29522 2.07107 2.11848 2.09338 2.06556 2.11853 2.09902 2.10099 2.08920 2.09286 2.11820 2.07898 2.08579 2.11053 2.11000 2.06265 2.10376 2.08752 2.08867 2.10375 2.08830 2.08819 2.11380 2.08567 2.08371 2.11385 2.08586 2.08346 2.06775 2.10376 2.11148 2.28257 1.89525 2.10120 2.07109 2.11871 2.09316 1.87981 2.29510 2.10790 2.10107 2.08923 2.09276 2.06556 2.11848 2.09907 2.11813 2.08578 2.07906 1.91808 1.94336 1.95077 1.86909 1.87829 1.90130 3.13821 0.09689 -0.00517 -3.04649 -2.51173 0.63104 0.63198 -2.50843 -3.04785 -0.00635 0.09195 3.13346 -3.10085 0.01427 -0.04727 3.06785 3.09010 -0.02765 0.05873 -3.05902 0.00573 3.13439 -3.10218 0.02648 -0.01819 3.09345 3.09303 -0.07851 -0.03013 3.12879 3.08798 -0.03629 0.02326 -3.14075 -3.10555 0.01362 -0.01106 -3.13015 3.11317 -0.00591 3.12795 0.07303 -0.01479 -3.06972 3.12058 0.06175 -0.01986 -3.07869 0.03723 -3.09800 3.09210 -0.04314 0.03265 -3.10334 3.09149 -0.04450 -0.02458 3.09597 3.11066 -0.05198 -0.01054 -3.13099 3.12546 0.00501 -1.40840 0.65967 2.79056 1.71162 -2.50350 -0.37260 3.08982 -0.02851 0.05824 -3.06009 0.01500 -3.10048 3.06877 -0.04671 -0.02999 3.12869 3.08869 -0.03581 -3.10290 0.02599 0.00548 3.13438 -0.01091 -3.13022 3.11356 -0.00575 0.02316 -3.14063 -3.10588 0.01351 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00004 -0.00005 -0.00008 -0.00005 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00000 2.74589 2.70310 2.74614 2.69082 2.64644 2.60549 2.78915 2.64563 2.04822 2.66864 2.05093 2.63709 2.04977 2.05174 2.68522 2.68371 2.61281 2.04830 2.61503 2.04824 2.66251 2.05218 2.65982 2.05201 2.83873 2.64651 2.69082 2.64562 2.04833 2.60555 2.63711 2.04976 2.66856 2.05096 2.05171 2.07583 2.06861 2.06617 2.20499 1.87439 2.20381 1.89534 2.28234 2.10132 2.10778 1.87979 2.29523 2.07106 2.11850 2.09338 2.06560 2.11851 2.09900 2.10103 2.08916 2.09287 2.11814 2.07900 2.08583 2.11055 2.11002 2.06262 2.10377 2.08750 2.08869 2.10378 2.08830 2.08815 2.11382 2.08568 2.08367 2.11384 2.08582 2.08350 2.06774 2.10348 2.11177 2.28254 1.89526 2.10122 2.07107 2.11871 2.09317 1.87982 2.29512 2.10788 2.10111 2.08918 2.09276 2.06560 2.11846 2.09905 2.11808 2.08582 2.07908 1.91821 1.94306 1.95096 1.86885 1.87860 1.90122 3.13825 0.09691 -0.00507 -3.04641 -2.51173 0.63123 0.63191 -2.50832 -3.04796 -0.00644 0.09191 3.13343 -3.10094 0.01419 -0.04734 3.06779 3.09020 -0.02752 0.05881 -3.05892 0.00574 3.13441 -3.10218 0.02648 -0.01816 3.09355 3.09307 -0.07840 -0.03016 3.12876 3.08793 -0.03635 0.02329 -3.14073 -3.10552 0.01364 -0.01109 -3.13016 3.11315 -0.00592 3.12807 0.07315 -0.01484 -3.06976 3.12049 0.06176 -0.01978 -3.07851 0.03719 -3.09803 3.09205 -0.04317 0.03262 -3.10327 3.09136 -0.04454 -0.02448 3.09626 3.11075 -0.05171 -0.01060 -3.13123 3.12530 0.00467 -1.40071 0.66695 2.79765 1.71949 -2.49603 -0.36533 3.08985 -0.02844 0.05825 -3.06004 0.01504 -3.10051 3.06882 -0.04673 -0.02999 3.12869 3.08865 -0.03586 -3.10298 0.02594 0.00548 3.13441 -0.01092 -3.13025 3.11356 -0.00578 0.02317 -3.14060 -3.10590 0.01352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.012861 0.001787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.663562e-08 6-31G(d) (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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0308765404 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.453047 0.000000 2.336331 1.423924 0.000000 2.594254 1.400433 2.450863 0.000000 3.644469 2.436643 1.378771 2.838499 0.000000 3.813867 2.408761 2.793380 1.400009 2.448055 0.000000 2.919065 2.171817 3.441051 1.083878 3.921328 2.156292 0.000000 4.209980 2.777804 2.396720 2.425569 1.412173 1.395489 3.405099 0.000000 4.488437 3.429888 2.153458 3.923394 1.085299 3.426773 5.005754 2.171865 0.000000 4.729374 3.394248 3.877863 2.154403 3.426483 1.084684 2.478691 2.152575 4.315503 0.000000 1.430424 2.573012 3.721213 3.218135 4.962300 4.601640 3.035249 5.305268 5.869856 5.326056 0.000000 2.480770 3.780460 4.757980 4.484797 6.053947 5.851416 4.247274 6.506377 6.881165 6.565152 1.420930 0.000000 2.479745 3.110528 4.443044 3.229278 5.504353 4.583248 2.687366 5.542758 6.502746 5.087982 1.420178 2.437617 0.000000 3.744030 4.949336 6.050394 5.423658 7.310380 6.812660 4.949034 7.628043 8.186585 7.391122 2.434607 1.382679 2.794874 0.000000 2.707672 4.030227 4.745259 4.922506 6.057133 6.207592 4.863059 6.680581 6.768558 7.005474 2.171560 1.083909 3.422025 2.137867 0.000000 3.744199 4.469692 5.811841 4.465336 6.872571 5.784730 3.729849 6.843057 7.878840 6.146825 2.434898 2.795066 1.383781 2.420147 3.877830 0.000000 2.706757 2.869808 4.182799 2.731285 5.068361 3.951961 2.221677 4.951815 6.086997 4.390125 2.171336 3.422619 1.083877 3.877830 4.324715 2.138536 0.000000 4.263458 5.257730 6.523028 5.445192 7.693388 6.813886 4.764492 7.804159 8.653977 7.237972 2.833042 2.431039 2.430859 1.408901 3.408683 1.407555 3.408070 0.000000 4.615845 5.868455 6.882761 6.396134 8.161439 7.769444 5.940961 8.542121 8.990308 8.356111 3.415971 2.137731 3.880448 1.085963 2.454342 3.404941 4.963648 2.160074 0.000000 4.615830 5.144419 6.509685 4.919297 7.460202 6.126163 4.079818 7.275529 8.491398 6.334382 3.416188 3.880711 2.138773 3.405110 4.963666 1.085883 2.455140 2.158646 4.303676 0.000000 1.453189 2.342156 2.341874 3.718523 3.697554 4.691156 4.264299 4.678325 4.243045 5.717594 2.572420 3.110692 3.778394 4.467347 2.872975 4.947139 4.029932 5.254038 5.143222 5.866722 0.000000 2.594556 3.718646 3.672538 5.070473 4.981106 6.088419 5.511577 6.048151 5.377487 7.107542 3.217127 3.227486 4.482481 4.459577 2.735330 5.419431 4.924000 5.437015 4.915295 6.393371 1.400474 0.000000 2.336369 2.341851 1.475970 3.672489 2.603216 4.244819 4.509158 3.831065 2.927666 5.327674 3.720929 4.444331 4.755755 5.811149 4.186239 6.048753 4.743251 6.521097 6.510034 6.880865 1.423924 2.450817 0.000000 3.814102 4.691190 4.244766 6.088353 5.373224 6.924093 6.672887 6.623091 5.496391 7.988898 4.600660 4.581953 5.848644 5.779082 3.956805 6.807722 6.208532 6.804980 6.122488 7.765798 2.408801 1.400002 2.793279 0.000000 2.919688 4.264783 4.509493 5.511945 5.865916 6.673302 5.760913 6.816434 6.358186 7.633041 3.034240 2.683390 4.245657 3.721102 2.224356 4.944332 4.866521 4.753639 4.072736 5.938594 2.172032 1.083932 3.441184 2.156191 0.000000 3.644596 3.697550 2.603176 4.981078 3.304296 5.373282 5.865616 4.690257 3.160794 6.452574 4.961872 5.505388 6.051271 6.870980 5.072828 7.307572 6.055360 7.689646 7.460128 8.158551 2.436743 2.838506 1.378804 2.447979 3.921414 0.000000 4.210214 4.678363 3.831025 6.048121 4.690223 6.623129 6.816095 6.053995 4.567621 7.707546 5.304580 5.542777 6.503492 6.839420 4.956903 7.623842 6.680150 7.797449 7.273803 8.538511 2.777942 2.425630 2.396708 1.395499 3.405118 1.412127 0.000000 4.488472 4.242943 2.927527 5.377388 3.160698 5.496372 6.357868 4.567580 2.667400 6.538821 5.869502 6.504200 6.878421 7.878025 6.091393 8.184072 6.765951 8.651159 8.492057 8.987344 3.429962 3.923424 2.153471 3.426757 5.005871 1.085316 2.171871 0.000000 4.729654 5.717667 5.327630 7.107512 6.452515 7.988922 7.632657 7.707519 6.538823 9.047684 5.324972 5.085888 6.562391 6.139639 4.394850 7.385344 7.007249 7.226961 6.329224 8.352057 3.394291 2.154405 3.877757 1.084677 2.478510 3.426373 2.152514 4.315454 0.000000 5.765298 6.734887 8.019540 6.820806 9.171010 8.155414 6.042963 9.216332 10.144317 8.477880 4.334954 3.803661 3.807821 2.528281 4.665424 2.532672 4.669905 1.502183 2.727886 2.734814 6.721628 6.791175 8.012417 8.121608 6.004151 9.156742 9.190342 10.133642 8.435160 0.000000 6.207795 7.280171 8.500001 7.492509 9.705312 8.847821 6.785503 9.845550 10.641732 9.229177 4.806458 4.224432 4.327933 2.975244 5.032043 3.104192 5.159043 2.141609 3.046582 3.253073 7.022625 6.918181 8.360888 8.184453 6.039106 9.424495 9.332056 10.432513 8.387173 1.098499 0.000000 6.255630 7.254490 8.511449 7.356077 9.670202 8.684647 6.581031 9.734398 10.628511 9.004256 4.848376 4.077174 4.535633 2.720787 4.770860 3.370984 5.468633 2.156807 2.538596 3.679696 7.150010 7.157388 8.457239 8.454689 6.344479 9.571126 9.553799 10.560133 8.718714 1.094615 1.763986 0.000000 6.262240 7.056504 8.409816 6.937476 9.468307 8.199168 6.053609 9.358879 10.485274 8.390282 4.855034 4.578467 4.042739 3.420647 5.518897 2.670836 4.726219 2.161124 3.750465 2.444169 7.357969 7.575812 8.570430 8.937529 6.861722 9.782491 9.933175 10.713789 9.321768 1.093400 1.768981 1.780595 0.000000 5.294110 5.702383 4.743138 7.050044 5.431344 7.527257 7.857127 6.832256 5.121931 8.608543 6.382438 6.565914 7.578957 7.836487 5.924908 8.686500 7.741391 8.827977 8.208619 9.598779 3.863630 3.405053 3.377708 2.149102 4.295055 2.159888 1.085710 2.487604 2.471049 10.196079 10.295027 10.540368 10.964692 0.000000 5.293891 3.863507 3.377698 3.405026 2.159897 2.149107 4.295121 1.085724 2.487530 2.471153 6.383179 7.582037 6.565973 8.691187 7.741878 7.840437 5.919637 8.835416 9.602878 8.210514 5.702348 7.050066 4.743171 7.527201 7.857458 5.431355 6.832225 5.121860 8.608491 10.225318 10.874376 10.741362 10.319399 7.515862 0.000000 0.5285961 0.2558522 0.1766207 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= 330 RedAO= T EigKep= 3.11D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -771.020340351147 -771.020340351 1 7.634148354352e+02 -4.476335257128e+03 1.586478808992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1510161500. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 4010897529 LenX= 4010897529 LenY= 4010788188 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 54615 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= 3.9000, EpsInf= 2.2220) 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= 5502926164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1509569448. 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= 54615 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= 1.76D-14 1.00D-09 XBig12= 9.67D+02 2.62D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 8.73D+01 1.29D+00. 105 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.00D-01 1.48D-01. 105 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 3.26D-03 6.01D-03. 105 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 5.78D-06 2.78D-04. 89 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.66D-09 6.49D-06. 12 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.90D-12 2.24D-07. 2 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 4.70D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 628 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.559 -7.435 372.375 0.544 1.542 507.501 139.118 -14.373 532.578 0.496 1.899 656.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3954.700S Tue Jul 9 16:45:10 2024 -10.25925 -10.25896 -10.25805 -10.25803 -10.25761 -10.25720 -10.25582 -10.25581 -10.24940 -10.24940 -10.24423 -10.24423 -10.24319 -10.24308 -10.22049 -0.96141 -0.91919 -0.90395 -0.87064 -0.84106 -0.81624 -0.80929 -0.80018 -0.77488 -0.76177 -0.72006 -0.68772 -0.66882 -0.65314 -0.64676 -0.62964 -0.61870 -0.57746 -0.55461 -0.55456 -0.52336 -0.52126 -0.51040 -0.50216 -0.49581 -0.48666 -0.47792 -0.47549 -0.47374 -0.46321 -0.46083 -0.45946 -0.42806 -0.42085 -0.41859 -0.41131 -0.40860 -0.40199 -0.39998 -0.38684 -0.38669 -0.35859 -0.33763 -0.31052 -0.30585 -0.29704 -0.27577 -0.18799 -0.08267 -0.06769 -0.05805 -0.05355 -0.01607 0.00004 0.05698 0.06433 0.06747 0.08199 0.08898 0.09589 0.09674 0.10633 0.11877 0.12157 0.13311 0.13559 0.14044 0.14274 0.15404 0.16193 0.16573 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27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.015122 0.073507 0.087914 -0.166330 -0.185045 -0.134689 0.187086 -0.114565 0.182824 0.180239 0.098589 -0.150404 -0.149354 -0.178100 0.186072 -0.181576 0.186173 0.192076 0.175512 0.175798 0.073518 -0.166379 0.087793 -0.134631 0.186954 -0.184923 -0.114620 0.182795 0.180170 -0.537456 0.199892 0.188742 0.184638 0.186308 0.186349 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 13 14 16 18 21 22 23 24 26 27 30 C C C C C C C C C C C C C C C C C C C C 0.015122 0.073507 0.087914 0.020756 -0.002221 0.045550 0.071783 0.098589 0.035668 0.036820 -0.002588 -0.005778 0.192076 0.073518 0.020575 0.087793 0.045539 -0.002127 0.071688 0.035816 1.00000 1.79325202e-02 2.64949576e-02 1.15044635e-01 9.65585815e+01 -7.43494127e+00 3.72375136e+02 5.43906722e-01 1.54187352e+00 5.07501133e+02 -19.1853 -18.6152 -8.9724 -0.0007 -0.0007 -0.0004 49.6240 62.5208 70.3347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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 49.4663 62.0667 69.8714 87.0123 107.0097 143.4328 158.2391 201.5899 221.9815 278.9729 296.3464 312.4721 371.4393 403.9734 408.7664 428.7104 446.0215 449.6473 505.9884 511.2790 551.5573 575.1288 623.6066 628.5975 648.2598 670.7664 704.8645 726.0939 747.1675 763.7628 778.2891 784.5579 810.1778 813.8032 846.2105 852.4944 904.9461 926.0472 934.8694 950.4156 977.2445 978.7570 994.7218 996.6753 1014.6133 1015.2737 1018.8804 1027.1697 1030.7912 1057.1481 1062.0327 1064.9881 1122.5120 1124.5976 1171.4856 1190.2690 1203.2254 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