Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 9-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.1599 0 2 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.2847,2.3354,-2.543;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3368,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7474,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-1.8564,1.4193,-3.9374;-.8509,.977,-3.9299;-2.5409,.7001,-4.4181;-1.8423,2.3132,-4.5819;-.8869,.9465,-.672;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5886,2.1645;-.1501,.0333,-1.6517;.3039,.599,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; /usr/local/CompChem/Gaussian/g16/g16 Output=5_D_anti.log chk=5_D_anti.chk Mem=75000MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0952 1.094 1.0936 1.341 1.4911 1.4965 1.4034 1.4031 1.3933 1.0923 1.3944 1.0931 1.3961 1.0928 1.395 1.0927 1.0926 1.342 1.5321 1.497 1.0985 1.1031 1.1021 1.1023 1.4953 1.5286 1.0957 1.4308 1.1131 1.2314 1.1009 1.1001 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.2987 121.8881 120.8094 122.1512 120.9546 116.882 121.4709 120.125 118.4041 120.7639 119.6074 119.616 120.847 119.4151 119.7355 120.2734 119.664 120.0592 120.1723 119.7073 120.1204 119.528 120.2244 120.2454 122.8426 113.896 123.2566 99.7769 114.9533 145.2572 112.8 110.6312 110.2384 107.9638 108.5913 106.3757 106.9464 107.4469 115.1216 107.2344 108.7685 110.9778 118.3286 123.3695 118.2692 115.8577 123.9177 120.2243 111.9566 110.0349 110.6339 107.6509 108.3172 108.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -2.0277 179.2811 178.7052 0.014 -33.3021 146.6272 145.4395 -34.6311 -69.4498 109.7728 111.7926 -68.9849 178.7755 -2.5255 -1.155 177.544 -178.7145 0.7176 1.217 -179.351 0.4081 179.7378 -178.2908 1.0389 -0.531 179.4925 -179.9613 0.0623 0.3037 179.7682 -179.0233 0.4412 -0.2429 -179.7072 179.7334 0.2691 -1.725 179.7982 179.125 0.6482 44.5667 -70.2951 165.5217 -136.2144 108.9238 -15.2594 172.5138 -66.4386 50.9413 -9.1418 111.9057 -130.7144 -72.7064 105.175 172.6237 -9.4948 53.9563 -128.1623 64.66 -175.6703 -56.2631 -175.3834 -55.7137 63.6935 -57.6456 62.0241 -178.5687 -178.1683 2.0403 -0.2857 179.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00154 0.00189 0.00720 0.00949 0.01087 0.01210 0.01643 0.01709 0.01769 0.01953 0.02063 0.02097 0.02139 0.02145 0.02157 0.02157 0.02162 0.02180 0.02428 0.02968 0.03033 0.04206 0.04439 0.05004 0.05411 0.05709 0.06810 0.07117 0.07386 0.07744 0.13301 0.14458 0.15396 0.15970 0.15998 0.15999 0.16000 0.16001 0.16001 0.16003 0.16022 0.16072 0.16108 0.16180 0.16239 0.16440 0.17185 0.17700 0.21204 0.22000 0.22011 0.22143 0.22920 0.23567 0.25050 0.25194 0.26102 0.27964 0.29817 0.30329 0.32272 0.32652 0.32981 0.33292 0.33345 0.33459 0.33520 0.33656 0.33669 0.33744 0.33906 0.34228 0.34329 0.34364 0.34415 0.34494 0.34499 0.34509 0.34552 0.34711 0.36189 0.40956 0.41783 0.41900 0.43470 0.45467 0.45810 0.46439 0.46677 0.57039 0.64115 0.90575 -2.10617452e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.07229 2.06744 2.06614 2.53729 2.82013 2.82033 2.64977 2.65136 2.63527 2.06511 2.63411 2.06582 2.63698 2.06503 2.63776 2.06498 2.06482 2.54372 2.91224 2.82834 2.07218 2.08482 2.08206 2.07928 2.82078 2.89250 2.06870 2.70556 2.10377 2.32686 2.07640 2.08034 2.07848 2.05005 2.11928 2.11386 2.11380 2.12161 2.04770 2.11444 2.09932 2.06942 2.10670 2.08317 2.09312 2.10762 2.08448 2.09104 2.09791 2.08928 2.09595 2.09697 2.09007 2.09615 2.08766 2.09780 2.09771 2.08890 2.00919 2.18439 2.02636 1.99779 2.25902 1.99150 1.92987 1.91197 1.88708 1.88210 1.85585 1.84808 1.88588 2.00419 1.85205 1.88223 1.98075 2.09566 2.12750 2.05937 2.02248 2.16288 2.09782 1.96478 1.92200 1.92365 1.88230 1.88527 1.88343 -0.05373 3.10174 3.08747 -0.04024 -0.74851 2.39389 2.37976 -0.76102 -0.87279 2.23079 2.28218 -0.89742 3.13005 -0.03213 -0.01235 3.10867 -3.12841 0.00227 0.01397 -3.13853 0.00446 3.13617 -3.11643 0.01528 -0.00770 3.13332 -3.13835 0.00267 0.00207 3.13729 -3.12960 0.00562 -0.00046 -3.13568 -3.14148 0.00649 -0.08891 3.05970 3.09477 -0.03980 0.10637 -1.87190 2.18097 -3.07561 1.22931 -1.00101 2.93415 -1.21739 0.82242 -0.21436 1.91728 -2.32610 -1.55834 1.54323 2.74922 -0.43240 0.68535 -2.49626 1.11985 -3.06222 -0.98621 -3.10796 -1.00684 1.06917 -1.06161 1.03951 3.11551 -3.09832 0.04780 0.00404 -3.13302 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 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-0.00063 -0.00070 -0.00073 -0.00070 -0.00016 -0.00012 -0.00019 -0.00015 -0.00015 -0.00011 0.00013 0.00013 0.00013 0.00011 0.00012 0.00012 0.00008 0.00008 0.00009 -0.00001 -0.00002 0.00004 0.00002 2.07229 2.06744 2.06614 2.53730 2.82012 2.82034 2.64977 2.65136 2.63527 2.06511 2.63411 2.06582 2.63698 2.06503 2.63777 2.06498 2.06482 2.54372 2.91219 2.82835 2.07219 2.08482 2.08205 2.07928 2.82078 2.89251 2.06870 2.70556 2.10377 2.32686 2.07640 2.08034 2.07848 2.05005 2.11928 2.11386 2.11381 2.12162 2.04768 2.11445 2.09931 2.06942 2.10671 2.08318 2.09312 2.10762 2.08448 2.09103 2.09791 2.08928 2.09595 2.09697 2.09007 2.09615 2.08766 2.09780 2.09771 2.08890 2.00919 2.18440 2.02635 1.99783 2.25899 1.99148 1.92988 1.91199 1.88706 1.88210 1.85586 1.84808 1.88594 2.00419 1.85205 1.88222 1.98072 2.09566 2.12749 2.05937 2.02248 2.16288 2.09782 1.96478 1.92200 1.92364 1.88230 1.88527 1.88344 -0.05376 3.10167 3.08748 -0.04027 -0.74839 2.39408 2.37993 -0.76078 -0.87287 2.23079 2.28205 -0.89747 3.13006 -0.03210 -0.01239 3.10863 -3.12844 0.00227 0.01401 -3.13847 0.00448 3.13618 -3.11642 0.01528 -0.00771 3.13332 -3.13838 0.00265 0.00208 3.13727 -3.12958 0.00561 -0.00048 -3.13567 -3.14151 0.00649 -0.08890 3.05978 3.09470 -0.03981 0.10649 -1.87181 2.18106 -3.07540 1.22948 -1.00083 2.93353 -1.21805 0.82179 -0.21506 1.91655 -2.32680 -1.55850 1.54311 2.74903 -0.43255 0.68520 -2.49637 1.11998 -3.06208 -0.98608 -3.10784 -1.00672 1.06929 -1.06153 1.03959 3.11560 -3.09833 0.04778 0.00408 -3.13300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001331 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.198750e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0966 1.094 1.0934 1.3427 1.4923 1.4925 1.4022 1.403 1.3945 1.0928 1.3939 1.0932 1.3954 1.0928 1.3958 1.0927 1.0927 1.3461 1.5411 1.4967 1.0966 1.1032 1.1018 1.1003 1.4927 1.5306 1.0947 1.4317 1.1133 1.2313 1.0988 1.1009 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.4592 121.4256 121.1151 121.1119 121.5593 117.3243 121.1486 120.2821 118.5693 120.7053 119.357 119.9272 120.7578 119.4318 119.8075 120.2015 119.7068 120.0893 120.1474 119.7522 120.1004 119.6143 120.195 120.1897 119.6852 115.1184 125.1565 116.102 114.4649 129.432 114.1048 110.5736 109.5477 108.1219 107.8361 106.3322 105.8873 108.0529 114.8318 106.1146 107.844 113.4887 120.0722 121.8966 117.993 115.8794 123.9241 120.196 112.5739 110.1223 110.2168 107.8478 108.0179 107.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -3.0787 177.7167 176.899 -2.3055 -42.8866 137.16 136.3504 -43.603 -50.0074 127.8149 130.7591 -51.4185 179.3384 -1.8407 -0.7074 178.1135 -179.2449 0.13 0.8005 -179.8246 0.2557 179.6895 -178.5585 0.8753 -0.4414 179.5258 -179.8139 0.1533 0.1188 179.7534 -179.3129 0.3217 -0.0266 -179.6613 -179.9937 0.3716 -5.0942 175.3078 177.3175 -2.2805 6.0948 -107.2519 124.9604 -176.2192 70.4341 -57.3537 168.1145 -69.7511 47.1212 -12.2821 109.8522 -133.2754 -89.2864 88.4205 157.5184 -24.7747 39.2678 -143.0253 64.1626 -175.452 -56.5056 -178.0729 -57.6876 61.2588 -60.826 59.5594 178.5058 -177.5209 2.7386 0.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0253954088 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.2847,2.3354,-2.543;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-1.8564,1.4193,-3.9374;-.8509,.977,-3.9299;-2.5409,.7001,-4.4181;-1.8423,2.3132,-4.5819;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; 0.000000 2.796973 0.000000 3.689187 1.093997 0.000000 2.801232 1.093600 1.868206 0.000000 2.346581 1.341005 2.131925 2.120498 0.000000 3.377593 2.479892 2.733123 3.479645 1.491106 0.000000 4.652565 3.013057 2.788068 4.081843 2.525472 1.403426 0.000000 3.588310 3.677678 4.015082 4.582535 2.508456 1.403146 2.410785 0.000000 5.750832 4.377566 4.064903 5.458265 3.804468 2.431334 1.393329 2.783928 0.000000 4.996849 2.774734 2.325931 3.760945 2.740962 2.162752 1.092312 3.403277 2.153778 0.000000 4.930692 4.860354 4.988258 5.843486 3.794786 2.433020 2.786081 1.394397 2.411413 3.878057 0.000000 3.035055 3.947793 4.498618 4.672182 2.709495 2.161041 3.403023 1.093052 3.876972 4.308859 2.156629 0.000000 5.871051 5.147410 5.012904 6.213610 4.305932 2.815013 2.419047 2.417791 1.396112 3.405575 1.395009 3.406166 0.000000 6.725148 5.058106 4.572304 6.118820 4.678661 3.417505 2.154678 3.876627 1.092779 2.474023 3.403800 4.969666 2.161404 0.000000 5.434629 5.790525 5.984121 6.722566 4.663603 3.419020 3.878797 2.156065 3.404390 4.970743 1.092734 2.478073 2.161027 4.310247 0.000000 6.906089 6.217862 6.020922 7.291367 5.398560 3.907656 3.409728 3.409142 2.163050 4.306975 2.162282 4.308817 1.092643 2.493514 2.493738 0.000000 1.870727 2.470254 3.481756 2.692926 1.496478 2.545726 3.776025 2.972688 4.923484 4.088626 4.339728 2.654902 5.157229 5.871092 4.981032 6.219004 0.000000 1.095225 3.189840 4.212949 3.131859 2.493725 3.543264 4.867249 3.679346 5.963678 5.226547 5.042382 3.025072 6.042051 6.957761 5.502392 7.076464 1.341987 0.000000 2.196301 4.615299 5.646454 4.371579 3.987837 4.967494 6.322123 4.879448 7.354582 6.714135 6.159789 4.022724 7.291156 8.376610 6.426400 8.276017 2.709852 1.496955 0.000000 3.113275 5.180521 6.255806 4.905585 4.484543 5.439014 6.756721 5.348743 7.776534 7.125616 6.591403 4.512036 7.711367 8.783092 6.835419 8.679766 3.038771 2.173055 1.098538 0.000000 2.596878 5.265624 6.227852 5.167426 4.513740 5.250430 6.648747 4.878651 7.536603 7.183426 6.033729 3.885838 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0.000000 2.788990 0.000000 3.710903 1.094043 0.000000 2.570316 1.093354 1.869628 0.000000 2.588480 1.342679 2.128734 2.124956 0.000000 3.802731 2.469939 2.706820 3.474633 1.492348 0.000000 5.033576 3.035856 2.844027 4.085236 2.521521 1.402200 0.000000 4.131660 3.633870 3.919186 4.561547 2.511430 1.403041 2.411708 0.000000 6.209409 4.387624 4.088362 5.456340 3.802844 2.430599 1.394526 2.785477 0.000000 5.261989 2.829932 2.485477 3.773336 2.729496 2.159362 1.092808 3.402641 2.158593 0.000000 5.502945 4.820496 4.897218 5.821199 3.796130 2.431431 2.786717 1.393912 2.412602 3.879321 0.000000 3.591194 3.884806 4.368446 4.642852 2.713706 2.161234 3.403544 1.093183 3.878654 4.306750 2.157073 0.000000 6.410066 5.129203 4.970124 6.198991 4.304771 2.812485 2.418620 2.417792 1.395428 3.407881 1.395845 3.406971 0.000000 7.155363 5.082957 4.634227 6.122850 4.676376 3.417068 2.156199 3.878189 1.092764 2.481301 3.405020 4.971371 2.161097 0.000000 6.033204 5.739325 5.867532 6.695027 4.666573 3.418108 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7.072025 6.028078 6.755428 5.358723 7.408795 7.831497 7.320705 8.370885 3.058466 3.334731 3.100037 2.247276 3.960054 3.576504 2.250363 3.061410 1.094707 0.000000 4.948080 4.227824 5.012186 4.162347 3.817143 4.561459 4.912870 5.436701 6.008686 4.625773 6.445067 5.592585 6.698462 6.540962 7.250596 7.646617 3.310816 4.138787 4.602203 4.089374 5.565130 5.011870 2.556639 2.605300 1.431721 2.172439 0.000000 5.631130 5.037198 5.814125 4.781378 4.794312 5.639885 5.957412 6.534289 7.063992 5.573873 7.557853 6.645930 7.796685 7.537447 8.354971 8.734850 4.223066 4.842190 5.081316 4.481101 6.094433 5.310034 3.531288 3.695725 2.163466 2.431709 1.113266 0.000000 5.270655 3.887567 4.454022 4.046368 3.557964 4.048692 4.076285 5.085601 5.123438 3.648280 5.959093 5.476821 5.979253 5.525075 6.865909 6.893984 3.537546 4.599340 5.370673 5.012649 6.294267 5.832617 2.918493 2.502605 2.352385 3.299204 1.231322 2.033327 0.000000 4.198165 4.941567 5.835327 5.257106 3.720868 3.911930 4.948022 3.679470 5.648110 5.474350 4.578666 3.255272 5.494668 6.577471 4.877341 6.342876 2.588256 3.201095 3.355338 2.875160 3.594505 4.395818 1.530644 2.141424 2.528295 2.799709 3.788147 4.630987 4.260617 0.000000 4.074726 5.389879 6.369248 5.527505 4.274516 4.705363 5.854594 4.440359 6.628139 6.348594 5.420151 3.805331 6.445204 7.588507 5.625706 7.303050 2.916627 3.056099 2.724884 2.130900 2.823215 3.749677 2.200326 3.081042 2.835234 2.693034 4.241924 4.918848 4.935874 1.098784 0.000000 5.258592 5.757226 6.604468 6.094395 4.544854 4.575630 5.405712 4.351613 5.964115 5.900340 5.029675 4.083779 5.801481 6.799631 5.288666 6.546124 3.527449 4.236111 4.292077 3.625803 4.550119 5.282520 2.171216 2.460684 2.789321 3.019623 3.875137 4.636367 4.340834 1.100870 1.777839 0.000000 4.271079 5.007548 5.795246 5.489092 3.696263 3.565547 4.659753 2.967858 5.182259 5.374875 3.735778 2.445476 4.797701 6.174047 3.888838 5.592910 2.823316 3.444821 3.798866 3.579094 3.807666 4.891035 2.171676 2.485092 3.470279 3.849343 4.636868 5.571313 4.904191 1.099882 1.778960 1.779458 0.000000 0.7494339 0.3764887 0.3376622 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= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 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. 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= 325 324 324 325 325 MxSgAt= 33 MxSgA2= 33. 1 0.7664 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00057 -0.00018 0.00011 0.00027 0.00024 -0.00108 0.00071 0.00055 -0.00020 0.00001 -0.00013 -0.00002 0.00024 0.00001 0.00001 -0.00002 0.04018 0.00319 -0.00032 0.00003 0.00033 0.00041 -0.02682 0.00100 0.14217 -0.01074 -0.05214 -0.00034 0.11336 0.02916 -0.00021 -0.00026 0.00178 2.56576 -0.20381 0.49184 1.19432 0.26740 -1.21582 0.79995 0.61872 -0.22296 0.02372 -0.15081 -0.07086 0.27204 0.04254 0.03830 -0.09326 45.17419 3.59121 -0.36032 0.11661 1.49210 1.82298 -30.15549 4.48400 159.82816 -48.01757 -58.61960 -1.51908 -68.71925 32.78319 -0.94728 -1.16988 7.95493 0.91553 -0.07273 0.17550 0.42616 0.09541 -0.43383 0.28544 0.22078 -0.07956 0.00846 -0.05381 -0.02528 0.09707 0.01518 0.01367 -0.03328 16.11928 1.28143 -0.12857 0.04161 0.53242 0.65049 -10.76023 1.60000 57.03066 -17.13386 -20.91693 -0.54205 -24.52074 11.69786 -0.33801 -0.41744 2.83852 0.85584 -0.06799 0.16406 0.39838 0.08919 -0.40555 0.26684 0.20638 -0.07437 0.00791 -0.05030 -0.02364 0.09074 0.01419 0.01278 -0.03111 15.06849 1.19790 -0.12019 0.03890 0.49771 0.60808 -10.05879 1.49570 53.31293 -16.01694 -19.55339 -0.50671 -22.92227 10.93530 -0.31598 -0.39023 2.65348 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 0.003358 0.002996 0.001792 0.001326 0.009518 0.003695 0.004576 0.002117 0.000925 0.002929 0.000518 0.001396 0.001730 0.000849 0.000510 0.000507 0.032131 -0.011176 -0.001330 -0.001406 -0.000457 -0.000874 0.003668 0.000443 0.290203 0.002152 -0.033984 -0.005484 0.478985 -0.016544 -0.004636 -0.003579 -0.001306 -0.002554 0.001116 -0.000213 0.001292 -0.009343 -0.002393 -0.002478 -0.000593 -0.000700 -0.001869 -0.000118 -0.000467 -0.000627 -0.000674 -0.000047 -0.000192 -0.028757 0.018974 -0.001041 -0.001492 -0.000862 -0.001170 0.004483 0.005072 0.120720 0.000920 -0.022271 -0.002577 0.131285 0.006442 -0.002860 0.006836 0.001866 -0.000805 -0.004111 -0.001579 -0.002618 -0.000175 -0.001303 -0.002098 -0.001524 -0.000225 -0.001059 -0.000400 -0.000928 -0.001103 -0.000175 -0.000463 -0.000315 -0.003374 -0.007798 0.002370 0.002898 0.001319 0.002044 -0.008152 -0.005516 -0.410922 -0.003073 0.056256 0.008061 -0.610269 0.010102 0.007496 -0.003257 -0.000560 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 -0.000958 -0.003895 -0.002137 -0.004543 0.000748 0.001565 -0.000600 0.000627 0.001004 -0.001201 0.001348 0.001610 -0.000157 0.000295 0.000756 0.000518 -0.020309 0.009241 0.000132 0.000016 0.000264 -0.000079 -0.006865 0.010252 -0.614035 0.006656 0.047830 0.005183 -0.901721 -0.003416 -0.000109 -0.004211 0.002525 0.002014 -0.003232 -0.000302 0.001600 0.008891 -0.000404 -0.000986 0.000778 -0.001121 -0.001816 -0.000369 0.000601 0.000020 -0.000897 -0.000022 -0.000374 0.033543 0.001491 0.001221 0.000622 0.001041 0.000781 0.005066 -0.000006 0.020905 -0.037187 -0.014290 0.005760 0.054412 -0.003020 -0.002037 -0.000327 0.001622 -0.000838 -0.000182 0.000108 -0.001368 0.001738 0.000266 -0.000236 -0.000584 -0.000139 0.000392 -0.000038 0.000355 -0.000492 -0.000179 -0.000025 -0.000268 -0.007146 -0.007850 0.000879 0.001045 0.000752 -0.000428 0.003902 0.001183 -0.023722 -0.042598 -0.011705 0.007836 -0.047800 0.025887 0.004673 0.005861 0.004157 0.0328 0.9382 0.3446 -0.4162 -0.3007 0.8581 0.9087 -0.1716 0.3806 -0.0029 -0.0015 0.0044 -1.545 -0.794 2.338 -0.551 -0.283 0.834 -0.515 -0.265 0.78 1 H 1 0.4344 0.2673 0.8601 0.4163 0.7872 -0.4549 0.7987 -0.5557 -0.2307 -0.0058 -8.0E-4 0.0066 -0.778 -0.113 0.891 -0.278 -0.04 0.318 -0.26 -0.038 0.297 2 C 13 0.3825 0.5082 0.7717 0.379 0.6754 -0.6326 0.8427 -0.5344 -0.0657 -0.0017 -0.0015 0.0032 -0.884 -0.808 1.692 -0.316 -0.288 0.604 -0.295 -0.269 0.564 3 H 1 0.6727 0.4983 -0.5469 0.2607 0.5322 0.8055 0.6924 -0.6845 0.2281 -0.0033 -0.003 0.0063 -1.782 -1.603 3.385 -0.636 -0.572 1.208 -0.594 -0.535 1.129 4 H 1 0.0766 0.966 -0.247 -0.5107 0.2508 0.8224 0.8564 0.0632 0.5125 -0.0097 -0.0052 0.0149 -1.305 -0.693 1.999 -0.466 -0.247 0.713 -0.435 -0.231 0.667 5 C 13 -0.2396 0.9446 -0.2243 0.0059 0.2324 0.9726 0.9708 0.2318 -0.0613 -0.0029 -0.0012 0.0041 -0.383 -0.167 0.549 -0.137 -0.059 0.196 -0.128 -0.056 0.183 6 C 13 0.1404 0.8348 0.5324 0.0751 -0.5451 0.835 0.9872 -0.0772 -0.1393 -0.0027 -0.002 0.0048 -0.366 -0.273 0.639 -0.131 -0.097 0.228 -0.122 -0.091 0.213 7 C 13 -0.2296 0.4494 0.8633 -0.0735 0.8765 -0.4758 0.9705 0.1727 0.1682 -0.002 -3.0E-4 0.0024 -0.273 -0.044 0.317 -0.097 -0.016 0.113 -0.091 -0.015 0.106 8 C 13 -0.5337 0.7223 -0.4399 0.176 0.6036 0.7776 0.8272 0.3375 -0.4493 -0.0014 -6.0E-4 0.0019 -0.182 -0.079 0.261 -0.065 -0.028 0.093 -0.061 -0.026 0.087 9 C 13 0.256 0.9634 0.0796 0.3206 -0.1623 0.9332 0.912 -0.2134 -0.3504 -0.0022 -0.0018 0.0039 -1.15 -0.934 2.085 -0.41 -0.333 0.744 -0.384 -0.312 0.695 10 H 1 -0.6231 0.744 -0.2414 -0.032 0.2841 0.9583 0.7815 0.6048 -0.1532 -0.0012 -4.0E-4 0.0016 -0.166 -0.054 0.219 -0.059 -0.019 0.078 -0.055 -0.018 0.073 11 C 13 -0.4958 0.8682 -0.0227 -0.1859 -0.0806 0.9793 0.8483 0.4897 0.2013 -0.0014 -0.0011 0.0025 -0.745 -0.572 1.317 -0.266 -0.204 0.47 -0.248 -0.191 0.439 12 H 1 0.0212 0.5336 0.8454 0.0693 0.8428 -0.5337 0.9974 -0.0699 0.0191 -0.0014 -3.0E-4 0.0017 -0.19 -0.044 0.234 -0.068 -0.016 0.083 -0.063 -0.015 0.078 13 C 13 -0.0522 0.9723 0.228 0.5192 -0.1686 0.8379 0.853 0.1621 -0.496 -7.0E-4 -7.0E-4 0.0014 -0.39 -0.371 0.761 -0.139 -0.132 0.272 -0.13 -0.124 0.254 14 H 1 -0.5692 0.8191 0.0712 0.0584 -0.046 0.9972 0.8201 0.5718 -0.0217 -6.0E-4 -5.0E-4 0.001 -0.307 -0.247 0.554 -0.11 -0.088 0.198 -0.102 -0.082 0.185 15 H 1 -0.0986 0.7051 0.7022 0.559 -0.5445 0.6253 0.8233 0.4542 -0.3405 -5.0E-4 -4.0E-4 9.0E-4 -0.284 -0.222 0.506 -0.101 -0.079 0.18 -0.095 -0.074 0.169 16 H 1 0.362 0.9156 -0.1747 -0.4071 0.3239 0.854 0.8386 -0.238 0.49 -0.0354 -0.0221 0.0575 -4.754 -2.962 7.716 -1.696 -1.057 2.753 -1.586 -0.988 2.574 17 C 13 0.8171 -0.3253 -0.4759 0.5226 0.0695 0.8497 0.2433 0.9431 -0.2268 -0.0157 -0.0075 0.0232 -2.11 -1.01 3.119 -0.753 -0.36 1.113 -0.704 -0.337 1.041 18 C 13 0.9156 0.2383 -0.3239 -0.2934 0.9468 -0.1327 0.2751 0.2165 0.9367 -0.0017 -0.0012 0.0029 -0.232 -0.162 0.393 -0.083 -0.058 0.14 -0.077 -0.054 0.131 19 C 13 0.3782 0.8914 -0.2496 0.9164 -0.3987 -0.0354 0.1311 0.2154 0.9677 -0.0018 -0.0014 0.0032 -0.949 -0.767 1.715 -0.338 -0.274 0.612 -0.316 -0.256 0.572 20 H 1 0.247 0.8908 -0.3814 0.8837 -0.3686 -0.2886 0.3976 0.2658 0.8782 -0.0011 -9.0E-4 0.002 -0.593 -0.484 1.077 -0.212 -0.173 0.384 -0.198 -0.161 0.359 21 H 1 -0.1323 0.9783 0.1596 0.9616 0.1657 -0.2189 0.2406 -0.1245 0.9626 -0.0012 -0.0011 0.0023 -0.656 -0.568 1.224 -0.234 -0.203 0.437 -0.219 -0.19 0.408 22 H 1 -0.4178 -0.3626 0.833 0.5811 0.5981 0.5518 -0.6984 0.7147 -0.0392 -0.0124 0.0014 0.011 -1.663 0.19 1.473 -0.593 0.068 0.526 -0.555 0.063 0.491 23 C 13 0.7388 -0.6069 0.2931 -0.2586 0.1463 0.9548 0.6223 0.7812 0.0489 -0.008 -0.0053 0.0133 -4.258 -2.845 7.103 -1.519 -1.015 2.535 -1.42 -0.949 2.369 24 H 1 0.5199 0.6192 0.5884 -0.4022 -0.4302 0.8082 0.7536 -0.6568 0.0253 -0.4174 -0.4087 0.8261 -56.013 -54.843 110.856 -19.987 -19.569 39.556 -18.684 -18.294 36.978 25 C 13 0.4262 0.5195 0.7406 0.7537 -0.6567 0.0269 -0.5003 -0.5467 0.6714 -0.0544 -0.005 0.0593 -28.999 -2.654 31.653 -10.348 -0.947 11.295 -9.673 -0.885 10.558 26 H 1 0.7515 -0.6593 0.0228 0.6024 0.6999 0.3838 -0.269 -0.2747 0.9231 -0.0764 0.0125 0.0639 -10.25 1.675 8.575 -3.657 0.598 3.06 -3.419 0.559 2.86 27 C 13 0.7877 -0.6159 0.0165 0.5092 0.6356 -0.5803 0.3469 0.4655 0.8143 -0.0094 -0.0056 0.015 -5.024 -2.976 8.0 -1.793 -1.062 2.855 -1.676 -0.993 2.668 28 H 1 0.4324 0.5671 0.701 -0.4683 -0.5231 0.7121 0.7705 -0.6362 0.0394 -0.6154 -0.6109 1.2263 44.528 44.207 -88.735 15.889 15.774 -31.663 14.853 14.746 -29.599 29 O 17 0.4222 0.6877 -0.5906 0.9022 -0.2553 0.3477 -0.0883 0.6796 0.7282 -0.0179 -0.0167 0.0346 -2.4 -2.246 4.646 -0.856 -0.802 1.658 -0.801 -0.749 1.55 30 C 13 0.7655 -0.5569 0.3224 0.629 0.7533 -0.1923 -0.1357 0.3499 0.9269 -0.0054 -0.0041 0.0096 -2.889 -2.211 5.1 -1.031 -0.789 1.82 -0.964 -0.738 1.701 31 H 1 -0.5274 -0.4661 0.7103 0.8053 -0.0078 0.5928 -0.2708 0.8847 0.3795 -0.0069 -0.0038 0.0106 -3.661 -2.016 5.677 -1.306 -0.719 2.026 -1.221 -0.672 1.893 32 H 1 4.19691352e-01 2.79009596e-01 -1.58268935e+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 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1 6 1 6 1 6 1 8 6 1 1 1 -0.006798926 0.003317394 -0.023033492 -0.000179449 0.000325373 -0.001000062 -0.000153212 -0.000102593 -0.000186876 0.000205298 -0.000035817 0.000176276 -0.000470334 0.000208317 -0.002483911 0.000532763 -0.000761049 0.000342875 0.000090055 0.000086921 -0.000120319 0.000074500 -0.000137209 0.000075367 -0.000062378 -0.000011486 0.000005265 0.000013225 -0.000008366 0.000022315 0.000021713 0.000036488 -0.000011979 -0.000038834 -0.000049238 0.000176699 0.000031855 0.000052402 0.000014215 0.000012606 0.000004228 -0.000011251 0.000018150 0.000000708 0.000006463 0.000009524 0.000003119 0.000006128 0.034690352 -0.021551655 -0.004373990 -0.039761991 0.024820163 0.011525099 0.011762821 -0.006002248 0.008080556 -0.002767834 0.001474842 -0.004397478 -0.000734913 0.000587621 0.002141706 -0.000293139 0.000262192 0.002440846 0.001212261 0.000139389 0.006016310 0.000884649 -0.000309520 0.000703378 -0.000298061 -0.000670101 0.000041138 0.000084737 0.000055928 0.000021636 -0.000030259 0.000132654 -0.000209151 0.000020563 0.000064700 0.000055499 -0.000003287 0.000013513 0.000169426 0.001039737 -0.000476212 0.000605592 0.000986331 -0.001200626 0.003080137 -0.000196418 -0.000351170 0.000350197 0.000097895 0.000081337 -0.000228614 0.039761991 0.007069330 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7666 0.7667 0.7667 0.7667 0.7668 0.7666 0.7666 0.7666 0.7665 0.7664 0.7660 0.7660 0.7661 0.7661 0.7661 0.7661 0.7661 0.7661 0.7661 0.7660 0.7660 open 1 1 1 -656.301686067627 -656.301688281701 -0.000002214074 -656.301688458647 -0.000000176946 -656.301688467350 -0.000000008703 -656.301688469815 -0.000000002465 -656.301688470254 -0.000000000439 -656.301688470326 -0.000000000072 -656.301688470345 -0.000000000018 -656.301688470362 -0.000000000017 -656.301688470371 -0.000000000009 -656.301688470377 -0.000000000007 -656.301688470 11 0.7660 6.488724435754e+02 -3.613268237273e+03 1.262049994175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9830179977 LenY= 9830073911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7660 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00011 0.00108 -0.00014 -0.00015 -0.00009 -0.00015 -0.00019 -0.00011 0.00003 0.00000 0.00005 0.00001 -0.00007 -0.00000 -0.00000 0.00001 0.05118 0.00426 -0.00135 0.00011 0.00038 0.00049 -0.02694 0.00407 0.13978 -0.01068 -0.05097 -0.00036 0.11122 0.01316 -0.00018 -0.00024 0.00075 0.47728 1.21301 -0.61065 -0.66736 -0.09726 -0.17246 -0.20973 -0.11863 0.02943 0.01629 0.05892 0.03275 -0.07726 -0.01445 -0.02012 0.02329 57.53771 4.78427 -1.51930 0.47637 1.70723 2.20147 -30.28628 18.20445 157.14466 -47.75878 -57.29893 -1.60419 -67.41861 14.78940 -0.82129 -1.07922 3.35180 0.17031 0.43283 -0.21789 -0.23813 -0.03470 -0.06154 -0.07484 -0.04233 0.01050 0.00581 0.02103 0.01168 -0.02757 -0.00516 -0.00718 0.00831 20.53088 1.70715 -0.54212 0.16998 0.60918 0.78554 -10.80690 6.49580 56.07312 -17.04152 -20.44568 -0.57242 -24.05664 5.27723 -0.29306 -0.38509 1.19600 0.15920 0.40462 -0.20369 -0.22261 -0.03244 -0.05753 -0.06996 -0.03957 0.00982 0.00543 0.01966 0.01092 -0.02577 -0.00482 -0.00671 0.00777 19.19251 1.59586 -0.50678 0.15890 0.56947 0.73433 -10.10242 6.07235 52.41782 -15.93062 -19.11286 -0.53510 -22.48843 4.93321 -0.27395 -0.35999 1.11804 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 0.003533 0.003690 0.002185 0.001315 0.002828 0.003236 0.001603 0.001642 0.000925 0.002108 0.000855 0.001483 0.000291 0.000466 0.000433 0.000291 0.050029 -0.006119 -0.001146 -0.003777 -0.000779 -0.001413 0.000481 0.004539 -0.091112 0.000764 -0.005512 -0.001279 -0.047860 -0.007501 -0.003665 -0.004169 0.000330 -0.001637 -0.005473 -0.001326 -0.000008 -0.001312 -0.001787 -0.001132 -0.000689 -0.000609 -0.001621 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Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.8898,1.7751,-1.3832;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_D_anti.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 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0966 1.094 1.0934 1.3427 1.4923 1.4925 1.4022 1.403 1.3945 1.0928 1.3939 1.0932 1.3954 1.0928 1.3958 1.0927 1.0927 1.3461 1.5411 1.4967 1.0966 1.1032 1.1018 1.1003 1.4927 1.5306 1.0947 1.4317 1.1133 1.2313 1.0988 1.1009 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -3.0787 177.7167 176.899 -2.3055 -42.8866 137.16 136.3504 -43.603 -50.0074 127.8149 130.7591 -51.4185 179.3384 -1.8407 -0.7074 178.1135 -179.2449 0.13 0.8005 -179.8246 0.2557 179.6895 -178.5585 0.8753 -0.4414 179.5258 -179.8139 0.1533 0.1188 179.7534 -179.3129 0.3217 -0.0266 -179.6613 -179.9937 0.3716 -5.0942 175.3078 177.3175 -2.2805 6.0948 -107.2519 124.9604 -176.2192 70.4341 -57.3537 168.1145 -69.7511 47.1212 -12.2821 109.8522 -133.2754 -89.2864 88.4205 157.5184 -24.7747 39.2678 -143.0253 64.1626 -175.452 -56.5056 -178.0729 -57.6876 61.2588 -60.826 59.5594 178.5058 -177.5209 2.7386 0.2318 -179.5088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00072 0.00152 0.00199 0.00510 0.00897 0.01178 0.01230 0.01434 0.01673 0.01824 0.01915 0.02114 0.02272 0.02435 0.02495 0.02615 0.02745 0.02784 0.02988 0.03068 0.03201 0.03734 0.03882 0.04073 0.04368 0.04577 0.04850 0.05351 0.05620 0.06288 0.07198 0.10167 0.10686 0.10805 0.11207 0.11584 0.11723 0.11955 0.12078 0.12104 0.12323 0.12418 0.12497 0.13799 0.13963 0.14102 0.14867 0.15735 0.16647 0.17219 0.18376 0.18556 0.19189 0.19260 0.19722 0.19927 0.20914 0.23514 0.24424 0.28863 0.29541 0.29805 0.31179 0.31970 0.32840 0.33706 0.33889 0.34127 0.34327 0.34444 0.34686 0.34779 0.35216 0.35639 0.36130 0.36220 0.36261 0.36334 0.36354 0.36456 0.36555 0.36798 0.36801 0.37373 0.42738 0.42882 0.43522 0.48725 0.48977 0.52413 0.62649 0.63798 0.77776 Angle between quadratic step and forces= 78.74 degrees. 1 2 0.00021397 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.07229 2.06744 2.06614 2.53729 2.82013 2.82033 2.64977 2.65136 2.63527 2.06511 2.63411 2.06582 2.63698 2.06503 2.63776 2.06498 2.06482 2.54372 2.91224 2.82834 2.07218 2.08482 2.08206 2.07928 2.82078 2.89250 2.06870 2.70556 2.10377 2.32686 2.07640 2.08034 2.07848 2.05005 2.11928 2.11386 2.11380 2.12161 2.04770 2.11444 2.09932 2.06942 2.10670 2.08317 2.09312 2.10762 2.08448 2.09104 2.09791 2.08928 2.09595 2.09697 2.09007 2.09615 2.08766 2.09780 2.09771 2.08890 2.00919 2.18439 2.02636 1.99779 2.25902 1.99150 1.92987 1.91197 1.88708 1.88210 1.85585 1.84808 1.88588 2.00419 1.85205 1.88223 1.98075 2.09566 2.12750 2.05937 2.02248 2.16288 2.09782 1.96478 1.92200 1.92365 1.88230 1.88527 1.88343 -0.05373 3.10174 3.08747 -0.04024 -0.74851 2.39389 2.37976 -0.76102 -0.87279 2.23079 2.28218 -0.89742 3.13005 -0.03213 -0.01235 3.10867 -3.12841 0.00227 0.01397 -3.13853 0.00446 3.13617 -3.11643 0.01528 -0.00770 3.13332 -3.13835 0.00267 0.00207 3.13729 -3.12960 0.00562 -0.00046 -3.13568 -3.14148 0.00649 -0.08891 3.05970 3.09477 -0.03980 0.10637 -1.87190 2.18097 -3.07561 1.22931 -1.00101 2.93415 -1.21739 0.82242 -0.21436 1.91728 -2.32610 -1.55834 1.54323 2.74922 -0.43240 0.68535 -2.49626 1.11985 -3.06222 -0.98621 -3.10796 -1.00684 1.06917 -1.06161 1.03951 3.11551 -3.09832 0.04780 0.00404 -3.13302 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 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 0.00001 -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 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0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00011 -0.00002 -0.00002 -0.00002 -0.00006 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00011 0.00014 0.00011 0.00014 -0.00007 -0.00002 -0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00007 -0.00002 0.00008 0.00005 0.00005 0.00014 0.00011 0.00011 -0.00054 -0.00058 -0.00055 -0.00059 -0.00063 -0.00060 -0.00018 -0.00012 -0.00023 -0.00017 -0.00016 -0.00011 0.00008 0.00009 0.00010 0.00007 0.00008 0.00008 -0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00011 -0.00002 -0.00002 -0.00002 -0.00006 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00011 0.00014 0.00011 0.00014 -0.00007 -0.00002 -0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00007 -0.00002 0.00008 0.00005 0.00005 0.00014 0.00011 0.00011 -0.00054 -0.00058 -0.00055 -0.00059 -0.00063 -0.00060 -0.00018 -0.00012 -0.00023 -0.00017 -0.00016 -0.00011 0.00008 0.00009 0.00010 0.00007 0.00008 0.00008 -0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00000 2.07229 2.06744 2.06614 2.53729 2.82012 2.82034 2.64978 2.65136 2.63527 2.06511 2.63411 2.06582 2.63698 2.06503 2.63776 2.06498 2.06482 2.54371 2.91218 2.82835 2.07219 2.08482 2.08206 2.07928 2.82078 2.89252 2.06870 2.70557 2.10377 2.32686 2.07640 2.08034 2.07848 2.05004 2.11928 2.11386 2.11381 2.12161 2.04769 2.11444 2.09932 2.06942 2.10671 2.08318 2.09312 2.10762 2.08448 2.09103 2.09791 2.08928 2.09595 2.09697 2.09007 2.09615 2.08766 2.09780 2.09771 2.08889 2.00921 2.18439 2.02636 1.99782 2.25898 1.99148 1.92989 1.91198 1.88706 1.88210 1.85586 1.84809 1.88599 2.00417 1.85203 1.88221 1.98069 2.09567 2.12749 2.05936 2.02248 2.16288 2.09782 1.96478 1.92200 1.92364 1.88231 1.88526 1.88344 -0.05377 3.10171 3.08746 -0.04025 -0.74840 2.39404 2.37988 -0.76087 -0.87287 2.23077 2.28210 -0.89744 3.13005 -0.03212 -0.01237 3.10864 -3.12842 0.00227 0.01399 -3.13850 0.00448 3.13618 -3.11642 0.01528 -0.00771 3.13332 -3.13836 0.00266 0.00208 3.13728 -3.12959 0.00561 -0.00047 -3.13568 -3.14149 0.00649 -0.08892 3.05974 3.09471 -0.03982 0.10646 -1.87185 2.18102 -3.07546 1.22941 -1.00090 2.93361 -1.21797 0.82187 -0.21496 1.91665 -2.32669 -1.55852 1.54311 2.74899 -0.43257 0.68519 -2.49637 1.11993 -3.06212 -0.98611 -3.10789 -1.00676 1.06925 -1.06161 1.03952 3.11553 -3.09836 0.04775 0.00407 -3.13301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001076 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.416658e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0966 1.094 1.0934 1.3427 1.4923 1.4925 1.4022 1.403 1.3945 1.0928 1.3939 1.0932 1.3954 1.0928 1.3958 1.0927 1.0927 1.3461 1.5411 1.4967 1.0966 1.1032 1.1018 1.1003 1.4927 1.5306 1.0947 1.4317 1.1133 1.2313 1.0988 1.1009 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.4592 121.4256 121.1151 121.1119 121.5593 117.3243 121.1486 120.2821 118.5693 120.7053 119.357 119.9272 120.7578 119.4318 119.8075 120.2015 119.7068 120.0893 120.1474 119.7522 120.1004 119.6143 120.195 120.1897 119.6852 115.1184 125.1565 116.102 114.4649 129.432 114.1048 110.5736 109.5477 108.1219 107.8361 106.3322 105.8873 108.0529 114.8318 106.1146 107.844 113.4887 120.0722 121.8966 117.993 115.8794 123.9241 120.196 112.5739 110.1223 110.2168 107.8478 108.0179 107.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -3.0787 177.7167 176.899 -2.3055 -42.8866 137.16 136.3504 -43.603 -50.0074 127.8149 130.7591 -51.4185 179.3384 -1.8407 -0.7074 178.1135 -179.2449 0.13 0.8005 -179.8246 0.2557 179.6895 -178.5585 0.8753 -0.4414 179.5258 -179.8139 0.1533 0.1188 179.7534 -179.3129 0.3217 -0.0266 -179.6613 -179.9937 0.3716 -5.0942 175.3078 177.3175 -2.2805 6.0948 -107.2519 124.9604 -176.2192 70.4341 -57.3537 168.1145 -69.7511 47.1212 -12.2821 109.8522 -133.2754 -89.2864 88.4205 157.5184 -24.7747 39.2678 -143.0253 64.1626 -175.452 -56.5056 -178.0729 -57.6876 61.2588 -60.826 59.5594 178.5058 -177.5209 2.7386 0.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260526107 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.788990 0.000000 3.710903 1.094043 0.000000 2.570316 1.093354 1.869628 0.000000 2.588480 1.342679 2.128734 2.124956 0.000000 3.802731 2.469939 2.706820 3.474633 1.492348 0.000000 5.033576 3.035856 2.844027 4.085236 2.521521 1.402200 0.000000 4.131660 3.633870 3.919186 4.561547 2.511430 1.403041 2.411708 0.000000 6.209409 4.387624 4.088362 5.456340 3.802844 2.430599 1.394526 2.785477 0.000000 5.261989 2.829932 2.485477 3.773336 2.729496 2.159362 1.092808 3.402641 2.158593 0.000000 5.502945 4.820496 4.897218 5.821199 3.796130 2.431431 2.786717 1.393912 2.412602 3.879321 0.000000 3.591194 3.884806 4.368446 4.642852 2.713706 2.161234 3.403544 1.093183 3.878654 4.306750 2.157073 0.000000 6.410066 5.129203 4.970124 6.198991 4.304771 2.812485 2.418620 2.417792 1.395428 3.407881 1.395845 3.406971 0.000000 7.155363 5.082957 4.634227 6.122850 4.676376 3.417068 2.156199 3.878189 1.092764 2.481301 3.405020 4.971371 2.161097 0.000000 6.033204 5.739325 5.867532 6.695027 4.666573 3.418108 3.879444 2.156114 3.405028 4.972037 1.092739 2.479593 2.161570 4.310748 0.000000 7.463548 6.199133 5.976994 7.275695 5.397422 3.905138 3.409510 3.408755 2.162131 4.310417 2.162450 4.309342 1.092654 2.492834 2.493337 0.000000 2.076867 2.475437 3.481412 2.710026 1.492452 2.549363 3.731843 3.036802 4.893411 4.006343 4.386538 2.776153 5.162883 5.823030 5.052085 6.224947 0.000000 1.096611 3.024351 4.066145 2.881468 2.455431 3.638518 4.897077 3.930640 6.059307 5.154775 5.308484 3.371594 6.234990 7.017771 5.831646 7.287051 1.346076 0.000000 2.191364 4.457158 5.519283 4.134953 3.901470 5.007933 6.277565 5.120902 7.390251 6.543773 6.436446 4.398915 7.463040 8.362174 6.810883 8.476785 2.571243 1.496693 0.000000 3.115630 4.950511 6.037739 4.663271 4.272549 5.290078 6.482620 5.412542 7.559452 6.725836 6.664624 4.758332 7.642989 8.498123 7.037539 8.631170 2.808272 2.187023 1.096552 0.000000 2.611172 5.147262 6.154460 4.936413 4.489997 5.409849 6.762270 5.247114 7.759147 7.169960 6.480890 4.355767 7.642633 8.786825 6.686171 8.602188 3.221989 2.148890 1.103238 1.781046 0.000000 2.458446 4.760429 5.802352 4.197795 4.496127 5.761387 6.976223 6.016003 8.172275 7.119116 7.369168 5.334785 8.347721 9.107979 7.789256 9.387562 3.322508 2.134834 1.101781 1.776641 1.764847 0.000000 3.523125 3.651354 4.564394 3.933361 2.560279 3.068500 4.006643 3.401729 4.979456 4.302736 4.507839 3.263618 5.194274 5.842986 5.118583 6.169484 1.541090 2.564340 3.186157 2.859564 3.814308 4.058045 0.000000 4.198199 3.614152 4.335239 4.125447 2.496347 2.557276 3.205591 3.026901 4.080172 3.512634 3.942536 3.238954 4.396056 4.873046 4.672074 5.343236 2.124617 3.392057 4.230277 3.958831 4.828385 5.079228 1.100306 0.000000 4.126140 4.172339 5.123713 4.135005 3.454352 4.242249 4.964429 4.819781 6.034646 4.967633 5.917065 4.726235 6.454725 6.761293 6.578493 7.423789 2.455367 3.146533 3.408090 2.799102 4.280632 3.999307 1.492690 2.085794 0.000000 4.355713 4.941297 5.958280 4.730851 4.280775 5.173098 6.002243 5.624909 7.072025 6.028078 6.755428 5.358723 7.408795 7.831497 7.320705 8.370885 3.058466 3.334731 3.100037 2.247276 3.960054 3.576504 2.250363 3.061410 1.094707 0.000000 4.948080 4.227824 5.012186 4.162347 3.817143 4.561459 4.912870 5.436701 6.008686 4.625773 6.445067 5.592585 6.698462 6.540962 7.250596 7.646617 3.310816 4.138787 4.602203 4.089374 5.565130 5.011870 2.556639 2.605300 1.431721 2.172439 0.000000 5.631130 5.037198 5.814125 4.781378 4.794312 5.639885 5.957412 6.534289 7.063992 5.573873 7.557853 6.645930 7.796685 7.537447 8.354971 8.734850 4.223066 4.842190 5.081316 4.481101 6.094433 5.310034 3.531288 3.695725 2.163466 2.431709 1.113266 0.000000 5.270655 3.887567 4.454022 4.046368 3.557964 4.048692 4.076285 5.085601 5.123438 3.648280 5.959093 5.476821 5.979253 5.525075 6.865909 6.893984 3.537546 4.599340 5.370673 5.012649 6.294267 5.832617 2.918493 2.502605 2.352385 3.299204 1.231322 2.033327 0.000000 4.198165 4.941567 5.835327 5.257106 3.720868 3.911930 4.948022 3.679470 5.648110 5.474350 4.578666 3.255272 5.494668 6.577471 4.877341 6.342876 2.588256 3.201095 3.355338 2.875160 3.594505 4.395818 1.530644 2.141424 2.528295 2.799709 3.788147 4.630987 4.260617 0.000000 4.074726 5.389879 6.369248 5.527505 4.274516 4.705363 5.854594 4.440359 6.628139 6.348594 5.420151 3.805331 6.445204 7.588507 5.625706 7.303050 2.916627 3.056099 2.724884 2.130900 2.823215 3.749677 2.200326 3.081042 2.835234 2.693034 4.241924 4.918848 4.935874 1.098784 0.000000 5.258592 5.757226 6.604468 6.094395 4.544854 4.575630 5.405712 4.351613 5.964115 5.900340 5.029675 4.083779 5.801481 6.799631 5.288666 6.546124 3.527449 4.236111 4.292077 3.625803 4.550119 5.282520 2.171216 2.460684 2.789321 3.019623 3.875137 4.636367 4.340834 1.100870 1.777839 0.000000 4.271079 5.007548 5.795246 5.489092 3.696263 3.565547 4.659753 2.967858 5.182259 5.374875 3.735778 2.445476 4.797701 6.174047 3.888838 5.592910 2.823316 3.444821 3.798866 3.579094 3.807666 4.891035 2.171676 2.485092 3.470279 3.849343 4.636868 5.571313 4.904191 1.099882 1.778960 1.779458 0.000000 0.7494339 0.3764887 0.3376622 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. 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= 325 324 324 325 325 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.301688470373 -656.301688470 1 0.7660 6.488724435929e+02 -3.613268238879e+03 1.262049995763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9830179977 LenY= 9830073911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7660 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335559. 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= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 9830400000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.82D+02 3.84D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.48D+01 6.16D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 5.13D-01 1.53D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 8.74D-03 1.30D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 8.76D-05 6.16D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 8.55D-07 6.07D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 8.44D-09 9.29D-06. 53 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 7.20D-11 6.84D-07. 4 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 5.77D-13 5.93D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 5.33D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 753 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.065 22.869 243.271 -27.546 -0.421 265.754 144.408 13.987 185.960 -19.601 2.801 204.726 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00011 0.00108 -0.00014 -0.00015 -0.00009 -0.00015 -0.00019 -0.00011 0.00003 0.00000 0.00005 0.00001 -0.00007 -0.00000 -0.00000 0.00001 0.05118 0.00426 -0.00135 0.00011 0.00038 0.00049 -0.02694 0.00407 0.13978 -0.01068 -0.05097 -0.00036 0.11122 0.01316 -0.00018 -0.00024 0.00075 0.47729 1.21303 -0.61065 -0.66737 -0.09727 -0.17245 -0.20974 -0.11863 0.02943 0.01629 0.05893 0.03275 -0.07726 -0.01445 -0.02012 0.02329 57.53774 4.78425 -1.51929 0.47637 1.70722 2.20147 -30.28628 18.20441 157.14464 -47.75878 -57.29893 -1.60420 -67.41863 14.78941 -0.82130 -1.07922 3.35178 0.17031 0.43284 -0.21790 -0.23813 -0.03471 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8073 39.5358 52.2375 63.1193 85.6329 113.3697 168.3288 178.8019 194.7949 208.9376 228.6143 232.5722 248.0407 276.3477 310.9231 353.2610 379.1311 402.9967 426.5731 472.4480 501.8247 612.6030 630.0875 638.1699 663.3647 693.9901 722.1014 729.9848 750.8473 776.6903 814.9374 820.8490 879.2116 881.4502 908.9670 942.5885 965.3176 975.7940 993.8318 1017.1750 1024.3705 1024.9135 1046.0100 1056.2462 1057.9886 1061.4714 1096.2534 1102.7371 1116.5849 1135.7009 1162.3025 1169.3156 1184.6056 1201.5706 1286.3672 1315.0233 1336.2042 1350.2334 1360.4913 1367.7534 1396.4737 1399.5177 1410.7882 1414.6615 1445.5766 1452.7913 1458.4844 1468.1928 1476.4826 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AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.8898,1.7751,-1.3832;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349; Gaussian 16 9-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.8898,1.7751,-1.3832;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349; chk=5_D_anti.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_D_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260526107 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.788990 0.000000 3.710903 1.094043 0.000000 2.570316 1.093354 1.869628 0.000000 2.588480 1.342679 2.128734 2.124956 0.000000 3.802731 2.469939 2.706820 3.474633 1.492348 0.000000 5.033576 3.035856 2.844027 4.085236 2.521521 1.402200 0.000000 4.131660 3.633870 3.919186 4.561547 2.511430 1.403041 2.411708 0.000000 6.209409 4.387624 4.088362 5.456340 3.802844 2.430599 1.394526 2.785477 0.000000 5.261989 2.829932 2.485477 3.773336 2.729496 2.159362 1.092808 3.402641 2.158593 0.000000 5.502945 4.820496 4.897218 5.821199 3.796130 2.431431 2.786717 1.393912 2.412602 3.879321 0.000000 3.591194 3.884806 4.368446 4.642852 2.713706 2.161234 3.403544 1.093183 3.878654 4.306750 2.157073 0.000000 6.410066 5.129203 4.970124 6.198991 4.304771 2.812485 2.418620 2.417792 1.395428 3.407881 1.395845 3.406971 0.000000 7.155363 5.082957 4.634227 6.122850 4.676376 3.417068 2.156199 3.878189 1.092764 2.481301 3.405020 4.971371 2.161097 0.000000 6.033204 5.739325 5.867532 6.695027 4.666573 3.418108 3.879444 2.156114 3.405028 4.972037 1.092739 2.479593 2.161570 4.310748 0.000000 7.463548 6.199133 5.976994 7.275695 5.397422 3.905138 3.409510 3.408755 2.162131 4.310417 2.162450 4.309342 1.092654 2.492834 2.493337 0.000000 2.076867 2.475437 3.481412 2.710026 1.492452 2.549363 3.731843 3.036802 4.893411 4.006343 4.386538 2.776153 5.162883 5.823030 5.052085 6.224947 0.000000 1.096611 3.024351 4.066145 2.881468 2.455431 3.638518 4.897077 3.930640 6.059307 5.154775 5.308484 3.371594 6.234990 7.017771 5.831646 7.287051 1.346076 0.000000 2.191364 4.457158 5.519283 4.134953 3.901470 5.007933 6.277565 5.120902 7.390251 6.543773 6.436446 4.398915 7.463040 8.362174 6.810883 8.476785 2.571243 1.496693 0.000000 3.115630 4.950511 6.037739 4.663271 4.272549 5.290078 6.482620 5.412542 7.559452 6.725836 6.664624 4.758332 7.642989 8.498123 7.037539 8.631170 2.808272 2.187023 1.096552 0.000000 2.611172 5.147262 6.154460 4.936413 4.489997 5.409849 6.762270 5.247114 7.759147 7.169960 6.480890 4.355767 7.642633 8.786825 6.686171 8.602188 3.221989 2.148890 1.103238 1.781046 0.000000 2.458446 4.760429 5.802352 4.197795 4.496127 5.761387 6.976223 6.016003 8.172275 7.119116 7.369168 5.334785 8.347721 9.107979 7.789256 9.387562 3.322508 2.134834 1.101781 1.776641 1.764847 0.000000 3.523125 3.651354 4.564394 3.933361 2.560279 3.068500 4.006643 3.401729 4.979456 4.302736 4.507839 3.263618 5.194274 5.842986 5.118583 6.169484 1.541090 2.564340 3.186157 2.859564 3.814308 4.058045 0.000000 4.198199 3.614152 4.335239 4.125447 2.496347 2.557276 3.205591 3.026901 4.080172 3.512634 3.942536 3.238954 4.396056 4.873046 4.672074 5.343236 2.124617 3.392057 4.230277 3.958831 4.828385 5.079228 1.100306 0.000000 4.126140 4.172339 5.123713 4.135005 3.454352 4.242249 4.964429 4.819781 6.034646 4.967633 5.917065 4.726235 6.454725 6.761293 6.578493 7.423789 2.455367 3.146533 3.408090 2.799102 4.280632 3.999307 1.492690 2.085794 0.000000 4.355713 4.941297 5.958280 4.730851 4.280775 5.173098 6.002243 5.624909 7.072025 6.028078 6.755428 5.358723 7.408795 7.831497 7.320705 8.370885 3.058466 3.334731 3.100037 2.247276 3.960054 3.576504 2.250363 3.061410 1.094707 0.000000 4.948080 4.227824 5.012186 4.162347 3.817143 4.561459 4.912870 5.436701 6.008686 4.625773 6.445067 5.592585 6.698462 6.540962 7.250596 7.646617 3.310816 4.138787 4.602203 4.089374 5.565130 5.011870 2.556639 2.605300 1.431721 2.172439 0.000000 5.631130 5.037198 5.814125 4.781378 4.794312 5.639885 5.957412 6.534289 7.063992 5.573873 7.557853 6.645930 7.796685 7.537447 8.354971 8.734850 4.223066 4.842190 5.081316 4.481101 6.094433 5.310034 3.531288 3.695725 2.163466 2.431709 1.113266 0.000000 5.270655 3.887567 4.454022 4.046368 3.557964 4.048692 4.076285 5.085601 5.123438 3.648280 5.959093 5.476821 5.979253 5.525075 6.865909 6.893984 3.537546 4.599340 5.370673 5.012649 6.294267 5.832617 2.918493 2.502605 2.352385 3.299204 1.231322 2.033327 0.000000 4.198165 4.941567 5.835327 5.257106 3.720868 3.911930 4.948022 3.679470 5.648110 5.474350 4.578666 3.255272 5.494668 6.577471 4.877341 6.342876 2.588256 3.201095 3.355338 2.875160 3.594505 4.395818 1.530644 2.141424 2.528295 2.799709 3.788147 4.630987 4.260617 0.000000 4.074726 5.389879 6.369248 5.527505 4.274516 4.705363 5.854594 4.440359 6.628139 6.348594 5.420151 3.805331 6.445204 7.588507 5.625706 7.303050 2.916627 3.056099 2.724884 2.130900 2.823215 3.749677 2.200326 3.081042 2.835234 2.693034 4.241924 4.918848 4.935874 1.098784 0.000000 5.258592 5.757226 6.604468 6.094395 4.544854 4.575630 5.405712 4.351613 5.964115 5.900340 5.029675 4.083779 5.801481 6.799631 5.288666 6.546124 3.527449 4.236111 4.292077 3.625803 4.550119 5.282520 2.171216 2.460684 2.789321 3.019623 3.875137 4.636367 4.340834 1.100870 1.777839 0.000000 4.271079 5.007548 5.795246 5.489092 3.696263 3.565547 4.659753 2.967858 5.182259 5.374875 3.735778 2.445476 4.797701 6.174047 3.888838 5.592910 2.823316 3.444821 3.798866 3.579094 3.807666 4.891035 2.171676 2.485092 3.470279 3.849343 4.636868 5.571313 4.904191 1.099882 1.778960 1.779458 0.000000 0.7494339 0.3764887 0.3376622 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. 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= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.685311311203 -656.844481590565 -0.159170279361 -657.009544724856 -0.165063134292 -657.009760698791 -0.000215973935 -657.009795718465 -0.000035019674 -657.009799565263 -0.000003846798 -657.009801164047 -0.000001598785 -657.009801659470 -0.000000495423 -657.009801865194 -0.000000205724 -657.009801903509 -0.000000038316 -657.009801913911 -0.000000010402 -657.009801916736 -0.000000002825 -657.009801917276 -0.000000000540 -657.009801917457 -0.000000000181 -657.009801917472 -0.000000000015 -657.009801917 15 0.7646 6.532253751750e+02 -3.618941951484e+03 1.262662663340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7646 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00018 0.00008 -0.00014 -0.00016 0.00044 -0.00010 -0.00013 -0.00006 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.03929 0.00034 -0.00113 0.00012 0.00041 0.00058 -0.01888 0.00435 0.04489 -0.01058 -0.03330 -0.00057 0.03523 0.00990 -0.00022 -0.00027 0.00083 0.81714 0.09516 -0.61343 -0.70684 0.49537 -0.11624 -0.14751 -0.06447 0.00717 0.01741 0.02852 0.02717 -0.02863 -0.01462 -0.01922 0.02268 44.16914 0.38103 -1.26924 0.51426 1.84289 2.58321 -21.22435 19.43631 50.46951 -47.29415 -37.43879 -2.56990 -21.35741 11.13495 -0.97528 -1.20826 3.73011 0.29158 0.03396 -0.21889 -0.25222 0.17676 -0.04148 -0.05264 -0.02301 0.00256 0.00621 0.01018 0.00969 -0.01022 -0.00522 -0.00686 0.00809 15.76065 0.13596 -0.45290 0.18350 0.65759 0.92175 -7.57338 6.93536 18.00878 -16.87573 -13.35909 -0.91700 -7.62086 3.97323 -0.34800 -0.43114 1.33099 0.27257 0.03174 -0.20462 -0.23578 0.16524 -0.03877 -0.04921 -0.02151 0.00239 0.00581 0.00951 0.00906 -0.00955 -0.00488 -0.00641 0.00756 14.73324 0.12710 -0.42337 0.17154 0.61472 0.86167 -7.07968 6.48325 16.83482 -15.77563 -12.48824 -0.85722 -7.12407 3.71422 -0.32532 -0.40303 1.24423 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 0.003606 0.003595 0.002238 0.001318 0.002638 0.003151 0.001552 0.001643 0.000908 0.002057 0.000836 0.001458 0.000276 0.000459 0.000429 0.000287 0.053694 -0.007193 -0.001151 -0.003624 -0.000750 -0.001378 0.000222 0.004307 -0.092843 -0.000054 -0.006357 -0.000797 -0.048076 -0.007475 -0.003613 -0.004084 0.000331 -0.001615 -0.005753 -0.001359 -0.000030 -0.001192 -0.001763 -0.001117 -0.000703 -0.000605 -0.001598 -0.000193 -0.000296 -0.000119 -0.000467 0.000034 -0.000109 -0.040306 0.026930 -0.002038 -0.004281 -0.001669 -0.001830 0.006280 -0.000457 0.296072 -0.024931 -0.026379 0.002687 0.337336 0.011897 0.001814 0.009200 0.002099 -0.001991 0.002159 -0.000879 -0.001288 -0.001446 -0.001388 -0.000435 -0.000940 -0.000304 -0.000459 -0.000644 -0.001162 -0.000157 0.000008 -0.000463 -0.000178 -0.013388 -0.019737 0.003189 0.007905 0.002420 0.003208 -0.006502 -0.003850 -0.203228 0.024985 0.032736 -0.001890 -0.289260 -0.004422 0.001799 -0.005117 -0.002430 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 -0.001603 0.001389 -0.001361 -0.002279 -0.001859 0.000709 0.000747 0.001748 0.000476 -0.000050 0.000788 0.001563 0.000806 0.000314 0.000695 0.000420 -0.027573 0.026967 -0.001515 -0.000002 0.000206 -0.000044 -0.002138 0.009144 -0.490455 -0.022656 0.016764 0.009421 -0.739443 0.009293 0.001710 0.001194 0.003429 0.004190 0.007706 -0.000577 0.000704 -0.006110 -0.000561 -0.001128 -0.000302 -0.000793 -0.001715 -0.000261 0.000376 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3.21913 3.22691 3.23781 3.24111 3.24889 3.25594 3.26214 3.26334 3.27499 3.27726 3.28509 3.29611 3.30682 3.31280 3.32391 3.33030 3.33318 3.34252 3.35007 3.35503 3.36827 3.37680 3.38403 3.38901 3.40504 3.40753 3.41240 3.41973 3.42832 3.43058 3.43727 3.44334 3.44963 3.45678 3.46186 3.47100 3.48175 3.49392 3.49635 3.50991 3.51229 3.51996 3.52223 3.52796 3.53812 3.54793 3.55578 3.56140 3.57070 3.57846 3.58217 3.58787 3.59623 3.60319 3.60686 3.61764 3.62213 3.63764 3.64087 3.64557 3.65920 3.66741 3.67851 3.68281 3.69525 3.70394 3.70937 3.72112 3.73302 3.73890 3.74491 3.75529 3.76313 3.77475 3.77930 3.79423 3.79618 3.81192 3.81868 3.82404 3.84164 3.84951 3.85392 3.86143 3.87375 3.87706 3.88045 3.89230 3.89841 3.91044 3.91590 3.91961 3.92466 3.92796 3.93489 3.93826 3.95281 3.96696 3.96832 3.97240 3.97984 3.98489 3.99620 4.00704 4.01270 4.01993 4.02690 4.03797 4.04340 4.06055 4.06790 4.08375 4.08558 4.09567 4.10324 4.11896 4.12249 4.14253 4.14761 4.16374 4.16744 4.17409 4.17740 4.18310 4.20246 4.20766 4.21001 4.22354 4.23149 4.23652 4.23741 4.24364 4.25350 4.26088 4.26758 4.27974 4.28222 4.29842 4.30473 4.31014 4.32176 4.33598 4.34167 4.35289 4.35380 4.35891 4.36761 4.37074 4.37968 4.38379 4.39205 4.40111 4.40495 4.40831 4.42559 4.43353 4.45119 4.46178 4.47127 4.49112 4.50370 4.51585 4.52421 4.53493 4.54629 4.56066 4.58511 4.60061 4.61151 4.61673 4.62659 4.63053 4.65655 4.66901 4.67331 4.67950 4.69482 4.70971 4.72433 4.73336 4.74055 4.75018 4.76894 4.77875 4.78860 4.80216 4.81813 4.82499 4.83668 4.84175 4.84464 4.85937 4.86184 4.86571 4.88626 4.90366 4.91063 4.91888 4.92774 4.94387 4.95528 4.97102 4.97324 4.98991 4.99450 5.01550 5.03282 5.05625 5.06519 5.07677 5.07819 5.09322 5.10439 5.12569 5.13594 5.16728 5.19216 5.20211 5.22094 5.23823 5.26411 5.27007 5.27458 5.28306 5.32627 5.32778 5.33878 5.34232 5.35549 5.36897 5.38536 5.40684 5.41656 5.41956 5.43158 5.44001 5.47002 5.48847 5.49436 5.51355 5.51623 5.52309 5.52706 5.53966 5.54198 5.56053 5.57345 5.60943 5.63018 5.64131 5.67040 5.70656 5.71319 5.74131 5.74463 5.75893 5.77648 5.80199 5.80706 5.81498 5.83926 5.86695 5.90655 5.92304 5.93829 6.04357 6.08783 6.14521 6.19492 6.24636 6.27527 6.43566 6.49644 6.69123 6.75446 6.90816 6.91760 7.16303 7.20373 22.77224 22.89004 23.01196 23.03858 23.20622 23.25566 23.28806 23.31309 23.37780 23.52791 23.54839 23.66692 23.72618 23.78731 24.16308 44.04483 1.2617 -1.4749 -4.2830 4.7023 -96.0837 -95.4301 -89.9343 7.1389 -1.6016 -10.3034 -2.2677 -1.6141 3.8818 7.1389 -1.6016 -10.3034 746.4656 -373.6482 -6.1336 227.6138 -147.7750 23.0428 205.8846 -122.8635 -21.8388 4.2757 -5987.9505 -2098.3551 -1718.8745 827.6965 311.9450 621.8842 90.0819 340.6983 103.4856 -1195.6951 -1112.4953 -662.6370 44.5533 129.5168 190.6549 GINC-NODO01 AIMARA 2025-09-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-657.0098019 S2=0.764618 S2-1=0. S2A=0.750089 RMSD=4.647e-09 Dipole=0.496403,-0.5802573,-1.6850759 Quadrupole=-1.6859523,-1.2000427,2.8859949,5.3075719,-1.1907296,-7.6603441 PG=C01 [X(C15H17O1)] 0 -3.1145260686 2.7743046029 -2.7756155112 0 -3.5386388762 3.5801670712 -0.1394863322 0 -4.3270633232 3.9162785074 0.5404741393 0 -3.0322769979 4.340990774 -0.739625994 0 -3.2027644049 2.2837334596 -0.2355792221 0 -3.8458564452 1.2541649116 0.6324774388 0 -4.0611453566 1.4886830616 1.998059877 0 -4.24804832 0.0237046972 0.0914284174 0 -4.6753495943 0.5254398909 2.7978208046 0 -3.72490712 2.43011646 2.4395067222 0 -4.8637836743 -0.9388948162 0.889715445 0 -4.0843522103 -0.1751676401 -0.9709754771 0 -5.0798049448 -0.6908706122 2.2462558004 0 -4.8304886937 0.7233197147 3.8612630221 0 -5.1774105693 -1.8885962626 0.4495059774 0 -5.5574055734 -1.4471236819 2.8738477833 0 -2.1627652672 1.8155366792 -1.1981829634 0 -2.2283804767 2.1960289512 -2.4876952643 0 -1.2660055425 1.9391442712 -3.6048057996 0 -0.295684788 1.54614931 -3.2785269081 0 -1.6965066875 1.22993937 -4.3320135881 0 -1.0828237997 2.8752837133 -4.1561761818 0 -1.0453258637 0.9499470577 -0.5841461054 0 -1.3395380488 0.775771868 0.4616914504 0 0.2003319911 1.7708208081 -0.5329006471 0 0.8898330365 1.7750877616 -1.3831678131 0 0.5105298324 2.6057662589 0.5880229078 0 1.4435223333 3.20708584 0.5025725738 0 -0.1824935636 2.6787388282 1.6031811882 0 -0.8498840343 -0.4144276311 -1.2498460304 0 -0.5200275426 -0.3306250413 -2.2945935364 0 -0.0932769477 -0.9977902511 -0.7029009091 0 -1.7912920485 -0.9829942119 -1.2348764244 Gaussian 16 9-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.8898,1.7751,-1.3832;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349; chk=5_D_anti.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_D_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.788990 0.000000 3.710903 1.094043 0.000000 2.570316 1.093354 1.869628 0.000000 2.588480 1.342679 2.128734 2.124956 0.000000 3.802731 2.469939 2.706820 3.474633 1.492348 0.000000 5.033576 3.035856 2.844027 4.085236 2.521521 1.402200 0.000000 4.131660 3.633870 3.919186 4.561547 2.511430 1.403041 2.411708 0.000000 6.209409 4.387624 4.088362 5.456340 3.802844 2.430599 1.394526 2.785477 0.000000 5.261989 2.829932 2.485477 3.773336 2.729496 2.159362 1.092808 3.402641 2.158593 0.000000 5.502945 4.820496 4.897218 5.821199 3.796130 2.431431 2.786717 1.393912 2.412602 3.879321 0.000000 3.591194 3.884806 4.368446 4.642852 2.713706 2.161234 3.403544 1.093183 3.878654 4.306750 2.157073 0.000000 6.410066 5.129203 4.970124 6.198991 4.304771 2.812485 2.418620 2.417792 1.395428 3.407881 1.395845 3.406971 0.000000 7.155363 5.082957 4.634227 6.122850 4.676376 3.417068 2.156199 3.878189 1.092764 2.481301 3.405020 4.971371 2.161097 0.000000 6.033204 5.739325 5.867532 6.695027 4.666573 3.418108 3.879444 2.156114 3.405028 4.972037 1.092739 2.479593 2.161570 4.310748 0.000000 7.463548 6.199133 5.976994 7.275695 5.397422 3.905138 3.409510 3.408755 2.162131 4.310417 2.162450 4.309342 1.092654 2.492834 2.493337 0.000000 2.076867 2.475437 3.481412 2.710026 1.492452 2.549363 3.731843 3.036802 4.893411 4.006343 4.386538 2.776153 5.162883 5.823030 5.052085 6.224947 0.000000 1.096611 3.024351 4.066145 2.881468 2.455431 3.638518 4.897077 3.930640 6.059307 5.154775 5.308484 3.371594 6.234990 7.017771 5.831646 7.287051 1.346076 0.000000 2.191364 4.457158 5.519283 4.134953 3.901470 5.007933 6.277565 5.120902 7.390251 6.543773 6.436446 4.398915 7.463040 8.362174 6.810883 8.476785 2.571243 1.496693 0.000000 3.115630 4.950511 6.037739 4.663271 4.272549 5.290078 6.482620 5.412542 7.559452 6.725836 6.664624 4.758332 7.642989 8.498123 7.037539 8.631170 2.808272 2.187023 1.096552 0.000000 2.611172 5.147262 6.154460 4.936413 4.489997 5.409849 6.762270 5.247114 7.759147 7.169960 6.480890 4.355767 7.642633 8.786825 6.686171 8.602188 3.221989 2.148890 1.103238 1.781046 0.000000 2.458446 4.760429 5.802352 4.197795 4.496127 5.761387 6.976223 6.016003 8.172275 7.119116 7.369168 5.334785 8.347721 9.107979 7.789256 9.387562 3.322508 2.134834 1.101781 1.776641 1.764847 0.000000 3.523125 3.651354 4.564394 3.933361 2.560279 3.068500 4.006643 3.401729 4.979456 4.302736 4.507839 3.263618 5.194274 5.842986 5.118583 6.169484 1.541090 2.564340 3.186157 2.859564 3.814308 4.058045 0.000000 4.198199 3.614152 4.335239 4.125447 2.496347 2.557276 3.205591 3.026901 4.080172 3.512634 3.942536 3.238954 4.396056 4.873046 4.672074 5.343236 2.124617 3.392057 4.230277 3.958831 4.828385 5.079228 1.100306 0.000000 4.126140 4.172339 5.123713 4.135005 3.454352 4.242249 4.964429 4.819781 6.034646 4.967633 5.917065 4.726235 6.454725 6.761293 6.578493 7.423789 2.455367 3.146533 3.408090 2.799102 4.280632 3.999307 1.492690 2.085794 0.000000 4.355713 4.941297 5.958280 4.730851 4.280775 5.173098 6.002243 5.624909 7.072025 6.028078 6.755428 5.358723 7.408795 7.831497 7.320705 8.370885 3.058466 3.334731 3.100037 2.247276 3.960054 3.576504 2.250363 3.061410 1.094707 0.000000 4.948080 4.227824 5.012186 4.162347 3.817143 4.561459 4.912870 5.436701 6.008686 4.625773 6.445067 5.592585 6.698462 6.540962 7.250596 7.646617 3.310816 4.138787 4.602203 4.089374 5.565130 5.011870 2.556639 2.605300 1.431721 2.172439 0.000000 5.631130 5.037198 5.814125 4.781378 4.794312 5.639885 5.957412 6.534289 7.063992 5.573873 7.557853 6.645930 7.796685 7.537447 8.354971 8.734850 4.223066 4.842190 5.081316 4.481101 6.094433 5.310034 3.531288 3.695725 2.163466 2.431709 1.113266 0.000000 5.270655 3.887567 4.454022 4.046368 3.557964 4.048692 4.076285 5.085601 5.123438 3.648280 5.959093 5.476821 5.979253 5.525075 6.865909 6.893984 3.537546 4.599340 5.370673 5.012649 6.294267 5.832617 2.918493 2.502605 2.352385 3.299204 1.231322 2.033327 0.000000 4.198165 4.941567 5.835327 5.257106 3.720868 3.911930 4.948022 3.679470 5.648110 5.474350 4.578666 3.255272 5.494668 6.577471 4.877341 6.342876 2.588256 3.201095 3.355338 2.875160 3.594505 4.395818 1.530644 2.141424 2.528295 2.799709 3.788147 4.630987 4.260617 0.000000 4.074726 5.389879 6.369248 5.527505 4.274516 4.705363 5.854594 4.440359 6.628139 6.348594 5.420151 3.805331 6.445204 7.588507 5.625706 7.303050 2.916627 3.056099 2.724884 2.130900 2.823215 3.749677 2.200326 3.081042 2.835234 2.693034 4.241924 4.918848 4.935874 1.098784 0.000000 5.258592 5.757226 6.604468 6.094395 4.544854 4.575630 5.405712 4.351613 5.964115 5.900340 5.029675 4.083779 5.801481 6.799631 5.288666 6.546124 3.527449 4.236111 4.292077 3.625803 4.550119 5.282520 2.171216 2.460684 2.789321 3.019623 3.875137 4.636367 4.340834 1.100870 1.777839 0.000000 4.271079 5.007548 5.795246 5.489092 3.696263 3.565547 4.659753 2.967858 5.182259 5.374875 3.735778 2.445476 4.797701 6.174047 3.888838 5.592910 2.823316 3.444821 3.798866 3.579094 3.807666 4.891035 2.171676 2.485092 3.470279 3.849343 4.636868 5.571313 4.904191 1.099882 1.778960 1.779458 0.000000 0.7494339 0.3764887 0.3376622 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. 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= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.109149916898 -657.120639969136 -0.011490052238 -657.130145872656 -0.009505903520 -657.131618285051 -0.001472412396 -657.131912513513 -0.000294228462 -657.131971550015 -0.000059036501 -657.131973719390 -0.000002169375 -657.131974850354 -0.000001130964 -657.131975124615 -0.000000274261 -657.131975155906 -0.000000031290 -657.131975167289 -0.000000011383 -657.131975169435 -0.000000002147 -657.131975169996 -0.000000000561 -657.131975170056 -0.000000000060 -657.131975170079 -0.000000000023 -657.131975170 15 0.7621 6.538338981616e+02 -3.619446107622e+03 1.262410070627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7621 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00010 0.00182 -0.00034 -0.00036 0.00029 -0.00002 -0.00022 -0.00007 -0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.03814 0.00539 -0.00127 0.00015 0.00069 0.00090 -0.01860 0.00456 0.11658 -0.01537 -0.02982 -0.00161 0.09216 0.00905 -0.00024 -0.00023 0.00084 -0.44974 2.04943 -1.53106 -1.61165 0.32624 -0.02374 -0.24407 -0.08411 -0.03701 -0.01899 0.00659 0.00551 -0.00984 -0.00547 -0.01661 0.00442 42.87729 6.06245 -1.43134 0.66991 3.07522 4.01378 -20.91169 20.36069 131.05596 -68.68017 -33.52420 -7.20584 -55.86457 10.17939 -1.05530 -1.05005 3.76870 -0.16048 0.73129 -0.54632 -0.57508 0.11641 -0.00847 -0.08709 -0.03001 -0.01321 -0.00678 0.00235 0.00197 -0.00351 -0.00195 -0.00593 0.00158 15.29968 2.16323 -0.51074 0.23904 1.09732 1.43222 -7.46181 7.26520 46.76403 -24.50679 -11.96227 -2.57122 -19.93387 3.63226 -0.37656 -0.37468 1.34476 -0.15002 0.68362 -0.51071 -0.53759 0.10882 -0.00792 -0.08141 -0.02806 -0.01235 -0.00633 0.00220 0.00184 -0.00328 -0.00183 -0.00554 0.00148 14.30232 2.02222 -0.47744 0.22346 1.02578 1.33885 -6.97539 6.79160 43.71556 -22.90924 -11.18247 -2.40361 -18.63441 3.39548 -0.35201 -0.35026 1.25710 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 0.004101 0.005554 0.002523 0.001014 0.003924 0.003048 0.001689 0.001858 0.000809 0.001934 0.000731 0.001385 0.000465 0.000438 0.000412 0.000281 0.057188 -0.008962 -0.001562 -0.003461 -0.000802 -0.001412 0.002407 0.004469 -0.085390 0.000350 -0.008383 0.000646 -0.032254 -0.006768 -0.003571 -0.003990 0.000215 -0.001443 -0.009537 -0.001788 0.000071 -0.001311 -0.001677 -0.001248 -0.000772 -0.000581 -0.001574 -0.000146 -0.000229 -0.000187 -0.000457 0.000047 -0.000103 -0.042730 0.035273 -0.001430 -0.004227 -0.001745 -0.001891 0.004738 -0.000360 0.288088 -0.028031 -0.014793 0.002983 0.299905 0.011025 0.001809 0.008990 0.002202 -0.002658 0.003983 -0.000735 -0.001085 -0.002613 -0.001371 -0.000441 -0.001086 -0.000228 -0.000361 -0.000586 -0.001156 -0.000277 0.000019 -0.000458 -0.000178 -0.014458 -0.026310 0.002992 0.007688 0.002547 0.003303 -0.007144 -0.004109 -0.202698 0.027681 0.023176 -0.003629 -0.267651 -0.004256 0.001762 -0.005000 -0.002417 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 -0.002151 0.003343 -0.001569 -0.001844 -0.002054 0.000803 0.000584 0.001599 0.000557 -0.000056 0.000847 0.001613 0.000620 0.000314 0.000701 0.000423 -0.022699 0.032542 -0.001666 -0.000077 0.000188 0.000038 -0.002799 0.009141 -0.497180 -0.023639 -0.002350 0.010439 -0.689537 0.007850 0.001517 0.001205 0.003369 0.004775 0.013205 -0.000902 0.000615 -0.006364 -0.000746 -0.000880 -0.000351 -0.000832 -0.001682 -0.000302 0.000343 -0.000471 -0.000723 -0.000120 -0.000334 0.035197 0.009174 0.001861 0.001412 0.001249 0.000691 0.010224 -0.006044 0.257123 -0.046841 -0.014439 0.005648 0.414186 0.004994 0.001616 0.000937 0.000837 -0.001446 0.005788 0.000963 -0.000829 0.001147 -0.000162 -0.000388 -0.000185 -0.000248 0.000009 -0.000208 0.000002 -0.000279 -0.000228 -0.000099 -0.000215 -0.011347 0.008019 0.000960 0.002292 0.001181 -0.001450 -0.006210 -0.002162 -0.397564 -0.014065 0.015162 0.007076 -0.524451 0.011093 0.005487 0.001850 0.001409 -0.4391 0.0936 0.8935 0.2936 0.9549 0.0443 0.8491 -0.2819 0.4468 -0.0052 -0.0022 0.0073 -2.751 -1.158 3.91 -0.982 -0.413 1.395 -0.918 -0.386 1.304 1 H 1 0.1903 0.8617 -0.4704 0.6882 -0.4588 -0.5621 0.7002 0.2168 0.6803 -0.012 -0.0075 0.0194 -1.605 -1.001 2.606 -0.573 -0.357 0.93 -0.535 -0.334 0.869 2 C 13 0.2128 0.9033 -0.3725 0.3708 0.2781 0.8861 0.904 -0.3267 -0.2757 -0.0026 -8.0E-4 0.0034 -1.363 -0.432 1.795 -0.486 -0.154 0.641 -0.455 -0.144 0.599 3 H 1 0.3095 0.6682 0.6766 -0.5806 -0.4307 0.6909 0.753 -0.6067 0.2547 -0.0016 -0.0011 0.0027 -0.865 -0.579 1.445 -0.309 -0.207 0.515 -0.289 -0.193 0.482 4 H 1 0.5237 0.0189 0.8517 0.1912 0.9716 -0.1392 0.8302 -0.2358 -0.5052 -0.0065 -0.0019 0.0084 -0.872 -0.252 1.125 -0.311 -0.09 0.401 -0.291 -0.084 0.375 5 C 13 -0.1444 0.9826 0.1166 0.1771 -0.0902 0.9801 0.9735 0.1622 -0.161 -0.0018 -0.0015 0.0033 -0.243 -0.2 0.444 -0.087 -0.071 0.158 -0.081 -0.067 0.148 6 C 13 -0.097 0.9525 0.2888 0.3834 -0.232 0.894 0.9185 0.1974 -0.3426 -0.0014 -7.0E-4 0.0021 -0.191 -0.096 0.288 -0.068 -0.034 0.103 -0.064 -0.032 0.096 7 C 13 -0.4231 0.9051 0.0427 0.1136 0.0062 0.9935 0.899 0.4252 -0.1054 -0.0015 -0.0011 0.0027 -0.205 -0.151 0.356 -0.073 -0.054 0.127 -0.068 -0.05 0.119 8 C 13 -0.4433 0.851 -0.2816 0.3098 0.4403 0.8427 0.8411 0.2863 -0.4588 -8.0E-4 -7.0E-4 0.0015 -0.106 -0.089 0.195 -0.038 -0.032 0.07 -0.035 -0.03 0.065 9 C 13 0.0366 0.9984 0.0434 0.4658 -0.0555 0.8831 0.8841 -0.0121 -0.4671 -0.0016 -0.0012 0.0028 -0.841 -0.666 1.507 -0.3 -0.238 0.538 -0.28 -0.222 0.503 10 H 1 -0.2843 0.7052 0.6496 0.4658 -0.4906 0.7364 0.838 0.512 -0.189 -7.0E-4 -6.0E-4 0.0013 -0.091 -0.086 0.177 -0.032 -0.031 0.063 -0.03 -0.029 0.059 11 C 13 -0.4381 0.6118 0.6587 0.2926 -0.5958 0.748 0.85 0.5204 0.082 -0.0014 -0.001 0.0024 -0.738 -0.546 1.284 -0.263 -0.195 0.458 -0.246 -0.182 0.428 12 H 1 -0.5399 0.8385 -0.0729 0.2822 0.262 0.9229 0.793 0.4777 -0.3781 -6.0E-4 -5.0E-4 0.0011 -0.075 -0.067 0.143 -0.027 -0.024 0.051 -0.025 -0.022 0.048 13 C 13 -0.3117 0.9501 -0.0156 0.5488 0.1934 0.8132 0.7756 0.2449 -0.5817 -6.0E-4 -5.0E-4 0.0011 -0.297 -0.279 0.576 -0.106 -0.1 0.206 -0.099 -0.093 0.192 14 H 1 -0.5707 0.7823 0.2495 0.2364 -0.1344 0.9623 0.7864 0.6082 -0.1083 -5.0E-4 -5.0E-4 0.001 -0.265 -0.253 0.518 -0.094 -0.09 0.185 -0.088 -0.084 0.173 15 H 1 -0.5421 0.8403 -6.0E-4 0.3371 0.2182 0.9158 0.7697 0.4963 -0.4016 -4.0E-4 -4.0E-4 7.0E-4 -0.201 -0.188 0.388 -0.072 -0.067 0.139 -0.067 -0.063 0.13 16 H 1 0.1541 0.9739 0.1665 -0.3986 -0.093 0.9124 0.9041 -0.2069 0.3739 -0.0483 -0.0287 0.0769 -6.476 -3.848 10.324 -2.311 -1.373 3.684 -2.16 -1.284 3.444 17 C 13 -0.6089 0.2048 0.7663 0.639 -0.4457 0.6269 0.47 0.8714 0.1405 -0.0315 -0.0227 0.0541 -4.221 -3.041 7.262 -1.506 -1.085 2.591 -1.408 -1.014 2.422 18 C 13 0.72 0.6314 -0.2879 -0.6199 0.7717 0.142 0.3118 0.0762 0.9471 -0.0038 1.0E-4 0.0037 -0.506 0.011 0.494 -0.18 0.004 0.176 -0.169 0.004 0.165 19 C 13 0.2804 0.9378 -0.2046 0.9528 -0.2977 -0.0592 0.1164 0.1784 0.9771 -0.0048 -0.0035 0.0083 -2.535 -1.88 4.415 -0.904 -0.671 1.575 -0.845 -0.627 1.473 20 H 1 0.1353 0.9504 -0.2799 0.9453 -0.2085 -0.2509 0.2968 0.2307 0.9266 -0.0021 -0.0012 0.0032 -1.103 -0.627 1.729 -0.393 -0.224 0.617 -0.368 -0.209 0.577 21 H 1 -0.2439 0.9315 0.27 0.9615 0.2686 -0.0579 0.1264 -0.2455 0.9611 -0.0023 -0.0014 0.0038 -1.238 -0.77 2.009 -0.442 -0.275 0.717 -0.413 -0.257 0.67 22 H 1 -0.4827 0.2053 0.8514 0.603 0.7829 0.1531 0.6352 -0.5873 0.5017 -0.0144 0.0014 0.0131 -1.937 0.184 1.754 -0.691 0.065 0.626 -0.646 0.061 0.585 23 C 13 0.6276 -0.5367 0.564 -0.1348 0.6385 0.7577 0.7667 0.5516 -0.3284 -0.0088 -0.0049 0.0136 -4.683 -2.591 7.274 -1.671 -0.924 2.596 -1.562 -0.864 2.426 24 H 1 0.577 0.659 0.4824 -0.6339 -0.0111 0.7733 -0.515 0.752 -0.4114 -0.4383 -0.4078 0.846 -58.81 -54.718 113.528 -20.985 -19.525 40.509 -19.617 -18.252 37.869 25 C 13 0.6085 0.6628 0.4364 -0.5106 0.748 -0.424 -0.6074 0.0352 0.7936 -0.059 -0.0039 0.0629 -31.476 -2.091 33.567 -11.231 -0.746 11.978 -10.499 -0.698 11.197 26 H 1 -0.293 0.8705 -0.3955 0.8987 0.3919 0.1968 -0.3263 0.2978 0.8971 -0.0209 -0.0126 0.0335 -2.803 -1.687 4.49 -1.0 -0.602 1.602 -0.935 -0.563 1.498 27 C 13 -0.5965 0.7275 -0.339 -0.5316 -0.0416 0.846 0.6013 0.6849 0.4115 -0.0089 -0.0075 0.0164 -4.735 -4.016 8.751 -1.69 -1.433 3.122 -1.579 -1.339 2.919 28 H 1 -0.3603 0.2526 0.898 0.7458 0.6562 0.1146 -0.5604 0.711 -0.4248 -0.5813 -0.5753 1.1566 42.063 41.631 -83.694 15.009 14.855 -29.864 14.031 13.887 -27.917 29 O 17 -0.6434 -0.1504 0.7506 0.6922 -0.5329 0.4866 0.3269 0.8327 0.447 -0.0108 -0.0093 0.0201 -1.444 -1.248 2.692 -0.515 -0.445 0.961 -0.482 -0.416 0.898 30 C 13 0.957 0.0232 -0.2893 -0.217 0.7192 -0.6601 0.1927 0.6944 0.6933 -0.004 -0.0037 0.0077 -2.146 -1.966 4.113 -0.766 -0.702 1.467 -0.716 -0.656 1.372 31 H 1 -0.4519 -0.0752 0.8889 0.8866 -0.1478 0.4383 0.0984 0.9862 0.1335 -0.0056 -0.0037 0.0094 -3.006 -1.989 4.994 -1.072 -0.71 1.782 -1.003 -0.663 1.666 32 H 1 PT4153.300S Tue Sep 9 13:51:57 2025 -10.06135 -10.06060 -10.05116 -10.05089 -10.05059 -10.05005 -10.04992 -10.04978 -10.04175 -10.03885 -10.03759 -1.00729 -0.82614 -0.80088 -0.75689 -0.72973 -0.70872 -0.69061 -0.68212 -0.64564 -0.58901 -0.57915 -0.56428 -0.53274 -0.50405 -0.48274 -0.47148 -0.44475 -0.43375 -0.41809 -0.41377 -0.40195 -0.39485 -0.38524 -0.38058 -0.37502 -0.36983 -0.36705 -0.36275 -0.35374 -0.34033 -0.33690 -0.33594 -0.31031 -0.30445 -0.29629 -0.29206 -0.26473 -0.23487 -0.23281 -0.22263 -0.21858 -0.19614 -0.05487 -0.03566 -0.02483 -0.01203 0.03622 0.05494 0.07004 0.07485 0.08520 0.09040 0.09862 0.10696 0.10805 0.11201 0.11508 0.12174 0.12903 0.13057 0.13278 0.13785 0.14127 0.15104 0.16206 0.16646 0.17461 0.17578 0.18088 0.18480 0.20138 0.20824 0.21359 0.22234 0.22442 0.23064 0.23294 0.23710 0.24666 0.24728 0.25102 0.26000 0.26449 0.27159 0.27814 0.28198 0.28925 0.29102 0.29982 0.30343 0.30706 0.31444 0.31804 0.32425 0.33145 0.33512 0.34227 0.34367 0.35038 0.35806 0.36028 0.36221 0.37053 0.37724 0.38295 0.38447 0.38644 0.39229 0.40072 0.40203 0.40690 0.41397 0.41514 0.42042 0.42445 0.42765 0.43062 0.43345 0.44402 0.44651 0.45304 0.45570 0.45970 0.46503 0.47104 0.47871 0.48163 0.48810 0.49039 0.49455 0.49768 0.50242 0.51092 0.51813 0.52292 0.53316 0.53937 0.54738 0.55862 0.56463 0.56738 0.57760 0.58332 0.59604 0.59958 0.60929 0.61692 0.62203 0.63694 0.64240 0.64955 0.65286 0.66071 0.66416 0.66887 0.67445 0.67883 0.68926 0.69142 0.70097 0.70922 0.71722 0.74070 0.75109 0.76130 0.76375 0.77208 0.78158 0.79215 0.79639 0.80529 0.81614 0.82618 0.83139 0.85133 0.86468 0.86532 0.87135 0.87771 0.88865 0.89590 0.90105 0.91700 0.92051 0.92764 0.93639 0.93996 0.95002 0.95375 0.96466 0.97053 0.97880 0.98154 0.98592 0.99702 1.00078 1.01743 1.01884 1.02099 1.02748 1.03495 1.04579 1.05329 1.05777 1.06670 1.07336 1.07993 1.09417 1.09889 1.10775 1.11648 1.12188 1.12522 1.14101 1.14742 1.15384 1.16289 1.17697 1.17859 1.19124 1.19454 1.20913 1.21750 1.22126 1.22335 1.23375 1.23652 1.24504 1.25210 1.25369 1.27230 1.27300 1.28133 1.29005 1.29375 1.30297 1.30732 1.31000 1.31727 1.32885 1.33220 1.34097 1.34477 1.35063 1.35679 1.37092 1.37742 1.39305 1.40659 1.40967 1.41145 1.42129 1.42455 1.43097 1.43869 1.44477 1.45871 1.46301 1.46771 1.47021 1.47826 1.48446 1.49100 1.50436 1.50610 1.51178 1.52441 1.53258 1.53509 1.54720 1.55430 1.56017 1.57267 1.57836 1.59163 1.59891 1.60393 1.61734 1.63496 1.64534 1.64644 1.65378 1.66284 1.67727 1.68735 1.69160 1.70153 1.70436 1.72833 1.73605 1.74691 1.74877 1.76225 1.77636 1.78894 1.79282 1.80824 1.82587 1.83153 1.83700 1.85609 1.87078 1.88501 1.89519 1.91854 1.94608 1.95529 1.96768 1.99082 2.00345 2.00600 2.01920 2.03854 2.04090 2.05271 2.06079 2.06264 2.08506 2.09958 2.12109 2.13442 2.14051 2.14679 2.16673 2.16790 2.18280 2.19186 2.21416 2.22234 2.23383 2.25760 2.26507 2.28696 2.30971 2.31822 2.32052 2.33106 2.34372 2.37139 2.38878 2.39957 2.41121 2.42213 2.44705 2.45755 2.47681 2.48621 2.51012 2.52640 2.53507 2.54853 2.55036 2.57941 2.59332 2.60328 2.62361 2.62426 2.65294 2.66934 2.67434 2.68927 2.69775 2.70591 2.71250 2.71709 2.71870 2.73132 2.74164 2.75253 2.76439 2.77145 2.77512 2.78300 2.80081 2.80359 2.80547 2.81079 2.81392 2.82537 2.83877 2.84437 2.84627 2.85274 2.86337 2.87019 2.87606 2.88806 2.89825 2.90603 2.91826 2.92291 2.93629 2.93758 2.95098 2.95547 2.96686 2.97697 2.98815 2.99384 3.01193 3.02285 3.02709 3.03072 3.03342 3.04263 3.04496 3.05405 3.05896 3.06475 3.07014 3.08214 3.08486 3.09123 3.09659 3.10627 3.11317 3.11952 3.12521 3.12928 3.13746 3.14749 3.16146 3.16466 3.17079 3.17746 3.18882 3.19177 3.19779 3.21001 3.21714 3.22150 3.22424 3.23295 3.23710 3.24889 3.25790 3.26608 3.27466 3.28070 3.29133 3.29793 3.29973 3.31987 3.32125 3.32407 3.34103 3.35676 3.35913 3.37740 3.38058 3.38154 3.38759 3.39454 3.39963 3.41266 3.41837 3.42439 3.43889 3.44489 3.45470 3.46425 3.46491 3.48109 3.48651 3.49210 3.49852 3.50515 3.51356 3.52595 3.53591 3.53819 3.54288 3.55514 3.55981 3.56722 3.57192 3.57834 3.58221 3.59502 3.60108 3.61514 3.61573 3.63284 3.64178 3.65093 3.65423 3.66300 3.67012 3.68082 3.68537 3.69498 3.71095 3.72381 3.73146 3.73978 3.75067 3.75957 3.76695 3.77799 3.80176 3.80891 3.81364 3.82517 3.83119 3.84058 3.86614 3.87544 3.88023 3.88753 3.88978 3.89490 3.89960 3.90473 3.91110 3.91604 3.92599 3.93271 3.93480 3.93795 3.94965 3.96815 3.97585 3.97957 3.98297 3.99725 4.00445 4.01587 4.01859 4.02147 4.03722 4.03976 4.04446 4.05720 4.07930 4.08745 4.09445 4.10283 4.11205 4.11994 4.13102 4.14251 4.15309 4.16973 4.17849 4.18720 4.18983 4.20307 4.22027 4.22603 4.22959 4.24019 4.25107 4.25452 4.26512 4.26968 4.27454 4.28526 4.29646 4.30780 4.31094 4.31991 4.32402 4.34081 4.35668 4.36973 4.37343 4.38048 4.38405 4.39301 4.40002 4.40372 4.41096 4.41753 4.41987 4.43503 4.44318 4.44668 4.45305 4.47366 4.48926 4.49445 4.50308 4.52242 4.52927 4.53283 4.55096 4.55877 4.56604 4.58614 4.61325 4.62269 4.63829 4.64129 4.65320 4.65928 4.68422 4.69553 4.70365 4.71394 4.72137 4.73288 4.73946 4.74919 4.75513 4.76672 4.79150 4.80274 4.81615 4.81873 4.83786 4.84640 4.86470 4.86811 4.87795 4.88762 4.89033 4.89764 4.91900 4.92276 4.93633 4.94089 4.94258 4.96816 4.97405 4.99051 4.99927 5.00618 5.01888 5.02356 5.04271 5.06847 5.08129 5.08308 5.09185 5.11749 5.12340 5.15041 5.15267 5.18208 5.20680 5.21937 5.22987 5.23371 5.25699 5.27574 5.28215 5.29772 5.32961 5.34300 5.35330 5.35532 5.36916 5.37681 5.38493 5.38715 5.41146 5.41267 5.43120 5.44767 5.45862 5.46977 5.48037 5.48778 5.50397 5.52277 5.54284 5.54929 5.56265 5.58222 5.60026 5.62232 5.65415 5.66819 5.72224 5.75304 5.76664 5.78789 5.78887 5.81316 5.82961 5.84004 5.85515 5.87648 5.89804 5.91627 5.95766 5.98309 5.99802 6.09709 6.13580 6.20240 6.21674 6.30763 6.32494 6.45823 6.50685 6.71418 6.82905 6.96157 6.97078 7.20148 7.29169 22.76324 22.87984 23.00179 23.02932 23.20085 23.24727 23.28446 23.30888 23.37465 23.52391 23.54524 23.66418 23.72384 23.78460 24.16935 44.12888 -18.94998 -10.11418 -10.06728 -10.06569 -10.06314 -10.06135 -10.05981 -10.05089 -10.05063 -10.05059 -10.05005 -10.04992 -10.04978 -10.04175 -10.03867 -10.03739 -0.98635 -0.82563 -0.79695 -0.75038 -0.72570 -0.70868 -0.69036 -0.66628 -0.64458 -0.58773 -0.57811 -0.56421 -0.53055 -0.49609 -0.47924 -0.46994 -0.44343 -0.43063 -0.41719 -0.40947 -0.40182 -0.38859 -0.38283 -0.38017 -0.37435 -0.36563 -0.36372 -0.35301 -0.34071 -0.33939 -0.33573 -0.33281 -0.30897 -0.30435 -0.29210 -0.29047 -0.26418 -0.23454 -0.22989 -0.21477 -0.20619 -0.13686 -0.05401 -0.03535 -0.02320 0.01464 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0.81613 0.82768 0.83155 0.85085 0.86318 0.86516 0.87138 0.87708 0.88805 0.89479 0.90130 0.91536 0.92210 0.92796 0.93511 0.94064 0.95041 0.95346 0.96335 0.97158 0.97890 0.98150 0.98585 0.99553 1.00056 1.01559 1.01871 1.02071 1.02726 1.03533 1.04628 1.05320 1.05809 1.06746 1.07354 1.07993 1.09455 1.09869 1.10986 1.11702 1.12221 1.12523 1.14122 1.14996 1.15448 1.16200 1.17841 1.18076 1.19117 1.19512 1.21065 1.21884 1.22213 1.22810 1.23452 1.23813 1.24692 1.25490 1.25611 1.27339 1.27432 1.28222 1.29065 1.29548 1.30320 1.30781 1.31005 1.31786 1.32939 1.33320 1.34147 1.34592 1.35091 1.35756 1.37142 1.37771 1.39400 1.40709 1.40874 1.41083 1.42128 1.42504 1.43167 1.43771 1.44595 1.45960 1.46307 1.46691 1.47084 1.47787 1.48413 1.49154 1.50373 1.50597 1.51120 1.52401 1.53185 1.53611 1.54418 1.55471 1.56093 1.57374 1.57866 1.59323 1.59869 1.60347 1.61800 1.63577 1.64680 1.64878 1.65646 1.66414 1.67870 1.68847 1.69251 1.70419 1.70475 1.72933 1.73598 1.74958 1.75104 1.76289 1.77710 1.78987 1.79445 1.81115 1.82783 1.83295 1.83891 1.85735 1.87250 1.88575 1.89741 1.92030 1.94926 1.96110 1.97535 1.99749 2.00383 2.00962 2.02199 2.04180 2.04301 2.05400 2.06136 2.06542 2.08674 2.10073 2.12147 2.13541 2.14178 2.14876 2.16843 2.16997 2.18457 2.19473 2.21666 2.22342 2.23658 2.25875 2.26795 2.28752 2.31237 2.31996 2.32144 2.33414 2.34509 2.37192 2.38940 2.39893 2.41166 2.42048 2.44601 2.45808 2.47688 2.48410 2.50989 2.52831 2.53644 2.54968 2.55126 2.57828 2.59478 2.60048 2.62168 2.62637 2.65447 2.66913 2.67614 2.68998 2.69854 2.70618 2.71226 2.71796 2.71960 2.73264 2.74029 2.75121 2.76578 2.77129 2.77542 2.78348 2.80306 2.80531 2.80803 2.81274 2.82112 2.82654 2.83966 2.84425 2.85014 2.85275 2.86568 2.87201 2.87723 2.89088 2.90005 2.91137 2.91894 2.92080 2.93510 2.93896 2.95306 2.95856 2.97029 2.97722 2.98612 2.99417 3.01225 3.02135 3.02946 3.03317 3.03351 3.04238 3.04310 3.05459 3.06108 3.06446 3.07094 3.08186 3.08319 3.09042 3.09595 3.10415 3.11224 3.11873 3.12653 3.12891 3.13869 3.14896 3.16349 3.16477 3.17241 3.18125 3.18858 3.19355 3.19889 3.21021 3.21671 3.22270 3.22519 3.23374 3.23983 3.24880 3.26302 3.26592 3.27563 3.28413 3.29101 3.30070 3.30465 3.31939 3.32488 3.32991 3.34165 3.35560 3.36463 3.37728 3.38237 3.38303 3.38976 3.39595 3.40028 3.41598 3.42028 3.42451 3.43539 3.44542 3.45508 3.46061 3.46598 3.48111 3.48802 3.49342 3.49712 3.50818 3.51375 3.52878 3.53625 3.54050 3.54368 3.55587 3.56220 3.56866 3.57145 3.57872 3.58359 3.59616 3.60196 3.61557 3.61790 3.63378 3.64286 3.65013 3.65533 3.66411 3.67038 3.68134 3.68699 3.69609 3.71115 3.72638 3.73058 3.74085 3.75248 3.76082 3.76870 3.78007 3.80290 3.80910 3.81403 3.82407 3.83131 3.83792 3.86733 3.86947 3.87702 3.88631 3.88977 3.89388 3.89919 3.90445 3.91127 3.91396 3.92774 3.93242 3.93462 3.93830 3.95092 3.96358 3.97596 3.97958 3.98479 3.99572 4.00427 4.01528 4.01820 4.02249 4.03571 4.03943 4.04553 4.05925 4.07885 4.08969 4.09487 4.10132 4.11034 4.12027 4.12924 4.14603 4.15473 4.17092 4.17857 4.18726 4.18979 4.20357 4.22109 4.22589 4.23178 4.23971 4.25191 4.25488 4.26779 4.27090 4.27779 4.28851 4.29817 4.30839 4.31020 4.32052 4.32425 4.34061 4.35674 4.36953 4.37461 4.38123 4.38356 4.39319 4.39909 4.40181 4.41094 4.41731 4.41934 4.43527 4.44369 4.44711 4.45269 4.47240 4.48813 4.49478 4.50369 4.52279 4.52835 4.53295 4.54811 4.55774 4.56674 4.58469 4.61282 4.62299 4.63947 4.64293 4.65094 4.65860 4.68101 4.69472 4.70157 4.71419 4.72205 4.73255 4.73403 4.74730 4.75456 4.76507 4.78769 4.80145 4.81408 4.81762 4.83003 4.84433 4.85809 4.86810 4.87094 4.88536 4.89226 4.89565 4.91798 4.92026 4.93275 4.93834 4.94099 4.96191 4.97253 4.98211 4.99590 5.00452 5.01210 5.02348 5.03981 5.06372 5.07669 5.08172 5.08912 5.11678 5.12326 5.14405 5.15539 5.18103 5.20626 5.21699 5.22923 5.22978 5.25741 5.26765 5.27832 5.29976 5.33009 5.34344 5.35407 5.36749 5.37104 5.37889 5.38456 5.39013 5.41056 5.41195 5.43013 5.44750 5.45889 5.46964 5.47771 5.48698 5.50215 5.51613 5.52839 5.54553 5.55345 5.57571 5.58715 5.61738 5.65266 5.66902 5.71931 5.75207 5.76297 5.78977 5.79639 5.81460 5.83010 5.84029 5.85513 5.87582 5.89716 5.91524 5.95442 5.98121 5.99766 6.09609 6.13574 6.20241 6.21727 6.30766 6.32497 6.46037 6.50867 6.73493 6.82905 6.96596 6.97540 7.20173 7.29229 22.76320 22.87941 22.99596 23.02654 23.20094 23.24712 23.28446 23.30884 23.37466 23.52356 23.54549 23.66409 23.72387 23.78429 24.16935 44.12900 0.8741 -1.5889 -4.1956 4.5708 -94.8451 -96.2813 -89.8536 6.0909 -0.9768 -10.2617 -1.1851 -2.6213 3.8064 6.0909 -0.9768 -10.2617 734.1735 -376.4915 -8.6381 228.4693 -144.7946 20.4183 207.7633 -122.2216 -22.1133 4.7927 -5892.1927 -2106.2253 -1714.0271 797.3737 320.4982 623.7415 90.0916 355.7252 101.3381 -1209.7621 -1121.9083 -658.9790 45.2309 132.5332 190.2659 GINC-NODO01 AIMARA 2025-09-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-657.1319752 S2=0.762084 S2-1=0. S2A=0.750091 RMSD=8.436e-09 Dipole=0.3439026,-0.6251397,-1.6506864 Quadrupole=-0.8810968,-1.9488439,2.8299407,4.5284429,-0.7262601,-7.6293285 PG=C01 [X(C15H17O1)] 0 -3.1145260686 2.7743046029 -2.7756155112 0 -3.5386388762 3.5801670712 -0.1394863322 0 -4.3270633232 3.9162785074 0.5404741393 0 -3.0322769979 4.340990774 -0.739625994 0 -3.2027644049 2.2837334596 -0.2355792221 0 -3.8458564452 1.2541649116 0.6324774388 0 -4.0611453566 1.4886830616 1.998059877 0 -4.24804832 0.0237046972 0.0914284174 0 -4.6753495943 0.5254398909 2.7978208046 0 -3.72490712 2.43011646 2.4395067222 0 -4.8637836743 -0.9388948162 0.889715445 0 -4.0843522103 -0.1751676401 -0.9709754771 0 -5.0798049448 -0.6908706122 2.2462558004 0 -4.8304886937 0.7233197147 3.8612630221 0 -5.1774105693 -1.8885962626 0.4495059774 0 -5.5574055734 -1.4471236819 2.8738477833 0 -2.1627652672 1.8155366792 -1.1981829634 0 -2.2283804767 2.1960289512 -2.4876952643 0 -1.2660055425 1.9391442712 -3.6048057996 0 -0.295684788 1.54614931 -3.2785269081 0 -1.6965066875 1.22993937 -4.3320135881 0 -1.0828237997 2.8752837133 -4.1561761818 0 -1.0453258637 0.9499470577 -0.5841461054 0 -1.3395380488 0.775771868 0.4616914504 0 0.2003319911 1.7708208081 -0.5329006471 0 0.8898330365 1.7750877616 -1.3831678131 0 0.5105298324 2.6057662589 0.5880229078 0 1.4435223333 3.20708584 0.5025725738 0 -0.1824935636 2.6787388282 1.6031811882 0 -0.8498840343 -0.4144276311 -1.2498460304 0 -0.5200275426 -0.3306250413 -2.2945935364 0 -0.0932769477 -0.9977902511 -0.7029009091 0 -1.7912920485 -0.9829942119 -1.2348764244 Gaussian 16 9-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.8898,1.7751,-1.3832;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349; chk=5_D_anti.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_D_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.788990 0.000000 3.710903 1.094043 0.000000 2.570316 1.093354 1.869628 0.000000 2.588480 1.342679 2.128734 2.124956 0.000000 3.802731 2.469939 2.706820 3.474633 1.492348 0.000000 5.033576 3.035856 2.844027 4.085236 2.521521 1.402200 0.000000 4.131660 3.633870 3.919186 4.561547 2.511430 1.403041 2.411708 0.000000 6.209409 4.387624 4.088362 5.456340 3.802844 2.430599 1.394526 2.785477 0.000000 5.261989 2.829932 2.485477 3.773336 2.729496 2.159362 1.092808 3.402641 2.158593 0.000000 5.502945 4.820496 4.897218 5.821199 3.796130 2.431431 2.786717 1.393912 2.412602 3.879321 0.000000 3.591194 3.884806 4.368446 4.642852 2.713706 2.161234 3.403544 1.093183 3.878654 4.306750 2.157073 0.000000 6.410066 5.129203 4.970124 6.198991 4.304771 2.812485 2.418620 2.417792 1.395428 3.407881 1.395845 3.406971 0.000000 7.155363 5.082957 4.634227 6.122850 4.676376 3.417068 2.156199 3.878189 1.092764 2.481301 3.405020 4.971371 2.161097 0.000000 6.033204 5.739325 5.867532 6.695027 4.666573 3.418108 3.879444 2.156114 3.405028 4.972037 1.092739 2.479593 2.161570 4.310748 0.000000 7.463548 6.199133 5.976994 7.275695 5.397422 3.905138 3.409510 3.408755 2.162131 4.310417 2.162450 4.309342 1.092654 2.492834 2.493337 0.000000 2.076867 2.475437 3.481412 2.710026 1.492452 2.549363 3.731843 3.036802 4.893411 4.006343 4.386538 2.776153 5.162883 5.823030 5.052085 6.224947 0.000000 1.096611 3.024351 4.066145 2.881468 2.455431 3.638518 4.897077 3.930640 6.059307 5.154775 5.308484 3.371594 6.234990 7.017771 5.831646 7.287051 1.346076 0.000000 2.191364 4.457158 5.519283 4.134953 3.901470 5.007933 6.277565 5.120902 7.390251 6.543773 6.436446 4.398915 7.463040 8.362174 6.810883 8.476785 2.571243 1.496693 0.000000 3.115630 4.950511 6.037739 4.663271 4.272549 5.290078 6.482620 5.412542 7.559452 6.725836 6.664624 4.758332 7.642989 8.498123 7.037539 8.631170 2.808272 2.187023 1.096552 0.000000 2.611172 5.147262 6.154460 4.936413 4.489997 5.409849 6.762270 5.247114 7.759147 7.169960 6.480890 4.355767 7.642633 8.786825 6.686171 8.602188 3.221989 2.148890 1.103238 1.781046 0.000000 2.458446 4.760429 5.802352 4.197795 4.496127 5.761387 6.976223 6.016003 8.172275 7.119116 7.369168 5.334785 8.347721 9.107979 7.789256 9.387562 3.322508 2.134834 1.101781 1.776641 1.764847 0.000000 3.523125 3.651354 4.564394 3.933361 2.560279 3.068500 4.006643 3.401729 4.979456 4.302736 4.507839 3.263618 5.194274 5.842986 5.118583 6.169484 1.541090 2.564340 3.186157 2.859564 3.814308 4.058045 0.000000 4.198199 3.614152 4.335239 4.125447 2.496347 2.557276 3.205591 3.026901 4.080172 3.512634 3.942536 3.238954 4.396056 4.873046 4.672074 5.343236 2.124617 3.392057 4.230277 3.958831 4.828385 5.079228 1.100306 0.000000 4.126140 4.172339 5.123713 4.135005 3.454352 4.242249 4.964429 4.819781 6.034646 4.967633 5.917065 4.726235 6.454725 6.761293 6.578493 7.423789 2.455367 3.146533 3.408090 2.799102 4.280632 3.999307 1.492690 2.085794 0.000000 4.355713 4.941297 5.958280 4.730851 4.280775 5.173098 6.002243 5.624909 7.072025 6.028078 6.755428 5.358723 7.408795 7.831497 7.320705 8.370885 3.058466 3.334731 3.100037 2.247276 3.960054 3.576504 2.250363 3.061410 1.094707 0.000000 4.948080 4.227824 5.012186 4.162347 3.817143 4.561459 4.912870 5.436701 6.008686 4.625773 6.445067 5.592585 6.698462 6.540962 7.250596 7.646617 3.310816 4.138787 4.602203 4.089374 5.565130 5.011870 2.556639 2.605300 1.431721 2.172439 0.000000 5.631130 5.037198 5.814125 4.781378 4.794312 5.639885 5.957412 6.534289 7.063992 5.573873 7.557853 6.645930 7.796685 7.537447 8.354971 8.734850 4.223066 4.842190 5.081316 4.481101 6.094433 5.310034 3.531288 3.695725 2.163466 2.431709 1.113266 0.000000 5.270655 3.887567 4.454022 4.046368 3.557964 4.048692 4.076285 5.085601 5.123438 3.648280 5.959093 5.476821 5.979253 5.525075 6.865909 6.893984 3.537546 4.599340 5.370673 5.012649 6.294267 5.832617 2.918493 2.502605 2.352385 3.299204 1.231322 2.033327 0.000000 4.198165 4.941567 5.835327 5.257106 3.720868 3.911930 4.948022 3.679470 5.648110 5.474350 4.578666 3.255272 5.494668 6.577471 4.877341 6.342876 2.588256 3.201095 3.355338 2.875160 3.594505 4.395818 1.530644 2.141424 2.528295 2.799709 3.788147 4.630987 4.260617 0.000000 4.074726 5.389879 6.369248 5.527505 4.274516 4.705363 5.854594 4.440359 6.628139 6.348594 5.420151 3.805331 6.445204 7.588507 5.625706 7.303050 2.916627 3.056099 2.724884 2.130900 2.823215 3.749677 2.200326 3.081042 2.835234 2.693034 4.241924 4.918848 4.935874 1.098784 0.000000 5.258592 5.757226 6.604468 6.094395 4.544854 4.575630 5.405712 4.351613 5.964115 5.900340 5.029675 4.083779 5.801481 6.799631 5.288666 6.546124 3.527449 4.236111 4.292077 3.625803 4.550119 5.282520 2.171216 2.460684 2.789321 3.019623 3.875137 4.636367 4.340834 1.100870 1.777839 0.000000 4.271079 5.007548 5.795246 5.489092 3.696263 3.565547 4.659753 2.967858 5.182259 5.374875 3.735778 2.445476 4.797701 6.174047 3.888838 5.592910 2.823316 3.444821 3.798866 3.579094 3.807666 4.891035 2.171676 2.485092 3.470279 3.849343 4.636868 5.571313 4.904191 1.099882 1.778960 1.779458 0.000000 0.7494339 0.3764887 0.3376622 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. 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= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.704058502139 -656.725921514170 -0.021863012031 -656.725061662912 0.000859851258 -656.726621186431 -0.001559523519 -656.726634311954 -0.000013125523 -656.726642934408 -0.000008622454 -656.726643408180 -0.000000473772 -656.726643613977 -0.000000205797 -656.726643648431 -0.000000034454 -656.726643662471 -0.000000014039 -656.726643665009 -0.000000002539 -656.726643666114 -0.000000001104 -656.726643666431 -0.000000000317 -656.726643666553 -0.000000000122 -656.726643666594 -0.000000000041 -656.726643667 15 0.7622 6.529801538959e+02 -3.618624706599e+03 1.262847745374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7622 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00011 0.00083 -0.00024 -0.00024 0.00010 -0.00010 -0.00015 -0.00012 -0.00000 0.00000 0.00002 -0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.03668 0.00357 -0.00080 0.00023 0.00055 0.00072 -0.02041 0.00440 0.09868 -0.01495 -0.02947 -0.00152 0.05915 0.00875 -0.00018 -0.00030 0.00082 -0.49731 0.93597 -1.05497 -1.07564 0.11786 -0.11410 -0.17195 -0.13856 -0.00120 0.01389 0.01905 -0.00464 -0.03945 -0.01354 -0.01779 0.02143 41.23096 4.01362 -0.90098 1.02337 2.47598 3.21992 -22.94487 19.66468 110.93808 -66.83842 -33.13542 -6.80581 -35.85852 9.83164 -0.81214 -1.34952 3.64752 -0.17745 0.33398 -0.37644 -0.38381 0.04206 -0.04071 -0.06136 -0.04944 -0.00043 0.00496 0.00680 -0.00166 -0.01408 -0.00483 -0.00635 0.00765 14.71223 1.43216 -0.32149 0.36516 0.88349 1.14895 -8.18730 7.01685 39.58547 -23.84961 -11.82354 -2.42848 -12.79521 3.50817 -0.28979 -0.48154 1.30153 -0.16589 0.31221 -0.35190 -0.35879 0.03932 -0.03806 -0.05736 -0.04622 -0.00040 0.00463 0.00635 -0.00155 -0.01316 -0.00452 -0.00594 0.00715 13.75317 1.33880 -0.30053 0.34136 0.82590 1.07405 -7.65358 6.55943 37.00496 -22.29490 -11.05279 -2.27017 -11.96112 3.27948 -0.27090 -0.45015 1.21668 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 0.003979 0.004465 0.002293 0.001200 0.003260 0.003063 0.001567 0.001768 0.000863 0.001963 0.000793 0.001435 0.000331 0.000443 0.000423 0.000284 0.055854 -0.008202 -0.001057 -0.003429 -0.000861 -0.001424 0.000462 0.004918 -0.090287 0.001000 -0.009505 0.000201 -0.040981 -0.006625 -0.003661 -0.004133 0.000250 -0.001497 -0.007432 -0.001513 0.000072 -0.000998 -0.001699 -0.001146 -0.000712 -0.000595 -0.001573 -0.000177 -0.000264 -0.000144 -0.000461 0.000036 -0.000109 -0.043357 0.033063 -0.002021 -0.004281 -0.001683 -0.001852 0.005153 -0.000286 0.293427 -0.030651 -0.018320 0.002941 0.309956 0.011007 0.001883 0.009242 0.002192 -0.002482 0.002967 -0.000780 -0.001271 -0.002262 -0.001364 -0.000422 -0.001056 -0.000268 -0.000390 -0.000616 -0.001172 -0.000187 0.000019 -0.000459 -0.000175 -0.012498 -0.024861 0.003078 0.007710 0.002544 0.003277 -0.005615 -0.004632 -0.203140 0.029652 0.027824 -0.003142 -0.268975 -0.004381 0.001778 -0.005109 -0.002441 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 -0.002417 0.002145 -0.001480 -0.002108 -0.002001 0.000762 0.000669 0.001684 0.000493 -0.000061 0.000816 0.001584 0.000744 0.000307 0.000696 0.000415 -0.025054 0.031645 -0.001934 -0.000145 0.000191 0.000011 -0.004342 0.009528 -0.502999 -0.021563 0.005547 0.010395 -0.670712 0.008940 0.001639 0.001334 0.003500 0.004645 0.009799 -0.000818 0.000559 -0.006305 -0.000669 -0.001050 -0.000324 -0.000809 -0.001704 -0.000287 0.000362 -0.000545 -0.000723 -0.000118 -0.000329 0.034012 0.009730 0.002443 0.001623 0.001293 0.000786 0.010169 -0.006351 0.263975 -0.049768 -0.016547 0.006142 0.400187 0.005169 0.001737 0.000888 0.000876 -0.001454 0.004586 0.000733 -0.000644 0.000899 -0.000068 -0.000319 -0.000173 -0.000262 0.000035 -0.000196 0.000018 -0.000227 -0.000221 -0.000094 -0.000196 -0.012054 0.008363 0.000547 0.002177 0.001196 -0.001448 -0.005926 -0.002409 -0.404157 -0.012209 0.023423 0.007714 -0.511950 0.011380 0.005625 0.001832 0.001409 -0.4485 0.0622 0.8916 0.2993 0.9504 0.0842 0.8422 -0.3047 0.4449 -0.0049 -0.0024 0.0073 -2.625 -1.274 3.899 -0.937 -0.454 1.391 -0.876 -0.425 1.3 1 H 1 0.2023 0.8563 -0.4751 0.6809 -0.4717 -0.5602 0.7039 0.2102 0.6785 -0.0095 -0.0051 0.0146 -1.271 -0.682 1.953 -0.453 -0.243 0.697 -0.424 -0.227 0.651 2 C 13 0.2397 0.9103 -0.3376 0.3461 0.2448 0.9057 0.907 -0.334 -0.2564 -0.0022 -9.0E-4 0.0031 -1.16 -0.477 1.637 -0.414 -0.17 0.584 -0.387 -0.159 0.546 3 H 1 0.4085 0.7083 0.5757 -0.484 -0.3666 0.7946 0.7739 -0.6032 0.1931 -0.0017 -0.0013 0.003 -0.89 -0.701 1.591 -0.317 -0.25 0.568 -0.297 -0.234 0.531 4 H 1 0.5548 0.0674 0.8293 0.1607 0.9693 -0.1862 0.8163 -0.2366 -0.5269 -0.0064 -0.0015 0.0079 -0.86 -0.202 1.061 -0.307 -0.072 0.379 -0.287 -0.067 0.354 5 C 13 -0.1663 0.9812 -0.0977 0.1256 0.1193 0.9849 0.978 0.1516 -0.1431 -0.0018 -0.0015 0.0033 -0.244 -0.196 0.44 -0.087 -0.07 0.157 -0.082 -0.065 0.147 6 C 13 -0.1738 0.9742 0.1437 0.4088 -0.0614 0.9105 0.8959 0.217 -0.3876 -0.0013 -9.0E-4 0.0022 -0.176 -0.117 0.293 -0.063 -0.042 0.105 -0.059 -0.039 0.098 7 C 13 -0.4497 0.893 0.0177 0.0958 0.0285 0.995 0.888 0.4491 -0.0983 -0.0016 -0.0011 0.0027 -0.21 -0.147 0.356 -0.075 -0.052 0.127 -0.07 -0.049 0.119 8 C 13 -0.1962 0.961 0.1947 0.4803 -0.0789 0.8736 0.8549 0.2649 -0.4461 -7.0E-4 -7.0E-4 0.0014 -0.1 -0.092 0.193 -0.036 -0.033 0.069 -0.034 -0.031 0.064 9 C 13 0.01 0.9998 -0.0149 0.4648 0.0085 0.8854 0.8854 -0.0158 -0.4646 -0.0016 -0.0013 0.0029 -0.84 -0.685 1.525 -0.3 -0.244 0.544 -0.28 -0.229 0.509 10 H 1 -0.098 0.4845 0.8693 -0.5104 0.7254 -0.4618 0.8543 0.489 -0.1762 -7.0E-4 -6.0E-4 0.0013 -0.093 -0.084 0.177 -0.033 -0.03 0.063 -0.031 -0.028 0.059 11 C 13 -0.4198 0.5865 0.6927 0.2995 -0.6309 0.7157 0.8568 0.5079 0.0892 -0.0014 -0.001 0.0024 -0.734 -0.553 1.287 -0.262 -0.197 0.459 -0.245 -0.184 0.429 12 H 1 -0.6485 0.6681 -0.3648 0.0814 0.5374 0.8394 0.7568 0.5147 -0.4029 -7.0E-4 -4.0E-4 0.0011 -0.1 -0.052 0.151 -0.036 -0.018 0.054 -0.033 -0.017 0.05 13 C 13 -0.3135 0.9491 -0.0296 0.5445 0.2052 0.8132 0.7779 0.2389 -0.5812 -6.0E-4 -5.0E-4 0.0011 -0.297 -0.278 0.575 -0.106 -0.099 0.205 -0.099 -0.093 0.192 14 H 1 -0.5751 0.792 0.205 0.2066 -0.1018 0.9731 0.7915 0.602 -0.1051 -5.0E-4 -5.0E-4 0.001 -0.263 -0.253 0.516 -0.094 -0.09 0.184 -0.088 -0.084 0.172 15 H 1 -0.6015 0.7609 -0.2434 0.1828 0.4277 0.8853 0.7777 0.488 -0.3963 -4.0E-4 -3.0E-4 7.0E-4 -0.2 -0.18 0.38 -0.071 -0.064 0.136 -0.067 -0.06 0.127 16 H 1 0.1831 0.9721 0.1468 -0.3976 -0.0634 0.9154 0.8991 -0.226 0.3749 -0.0499 -0.0264 0.0763 -6.696 -3.548 10.243 -2.389 -1.266 3.655 -2.233 -1.183 3.417 17 C 13 -0.626 0.2126 0.7503 0.6157 -0.4558 0.6428 0.4786 0.8643 0.1545 -0.0306 -0.0215 0.0521 -4.108 -2.881 6.989 -1.466 -1.028 2.494 -1.37 -0.961 2.331 18 C 13 0.6649 0.6928 -0.2791 -0.6067 0.7189 0.3393 0.4358 -0.0562 0.8983 -0.0041 -1.0E-4 0.0042 -0.55 -0.018 0.567 -0.196 -0.006 0.202 -0.183 -0.006 0.189 19 C 13 0.3342 0.9203 -0.2032 0.9331 -0.3535 -0.0665 0.1331 0.1674 0.9769 -0.0048 -0.0035 0.0083 -2.569 -1.862 4.43 -0.917 -0.664 1.581 -0.857 -0.621 1.478 20 H 1 0.1737 0.9395 -0.2952 0.9379 -0.2492 -0.2413 0.3003 0.235 0.9245 -0.002 -0.0012 0.0033 -1.08 -0.664 1.744 -0.385 -0.237 0.622 -0.36 -0.222 0.582 21 H 1 -0.2641 0.9237 0.2775 0.9536 0.2932 -0.0684 0.1446 -0.2465 0.9583 -0.0023 -0.0015 0.0038 -1.222 -0.788 2.01 -0.436 -0.281 0.717 -0.408 -0.263 0.671 22 H 1 -0.5574 0.1309 0.8198 0.5868 0.7607 0.2775 -0.5873 0.6357 -0.5009 -0.0135 -4.0E-4 0.0138 -1.808 -0.048 1.856 -0.645 -0.017 0.662 -0.603 -0.016 0.619 23 C 13 0.6163 -0.5008 0.6077 -0.1716 0.6677 0.7243 0.7686 0.5507 -0.3256 -0.0091 -0.0053 0.0144 -4.848 -2.854 7.702 -1.73 -1.018 2.748 -1.617 -0.952 2.569 24 H 1 0.6171 0.6584 0.4309 -0.5964 0.034 0.802 -0.5134 0.7519 -0.4136 -0.4426 -0.4166 0.8592 -59.391 -55.901 115.292 -21.192 -19.947 41.139 -19.811 -18.647 38.457 25 C 13 0.6069 0.6648 0.4355 -0.5123 0.7462 -0.4251 -0.6076 0.0349 0.7935 -0.0583 -0.0089 0.0672 -31.125 -4.744 35.869 -11.106 -1.693 12.799 -10.382 -1.583 11.965 26 H 1 -0.4588 0.7836 -0.419 0.8498 0.5247 0.0508 -0.2596 0.3328 0.9066 -0.0341 -0.0071 0.0412 -4.575 -0.949 5.523 -1.632 -0.338 1.971 -1.526 -0.316 1.842 27 C 13 -0.602 0.7293 -0.325 -0.5428 -0.0753 0.8365 0.5856 0.68 0.4412 -0.0091 -0.0078 0.0169 -4.843 -4.173 9.016 -1.728 -1.489 3.217 -1.615 -1.392 3.008 28 H 1 -0.4563 0.161 0.8751 0.6956 0.6779 0.2379 -0.555 0.7173 -0.4213 -0.5718 -0.5578 1.1297 41.377 40.364 -81.741 14.764 14.403 -29.167 13.802 13.464 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4.03500 4.03673 4.04165 4.06508 4.06613 4.07396 4.08011 4.09305 4.09766 4.10441 4.10889 4.11418 4.12728 4.13342 4.14109 4.14782 4.16207 4.16799 4.17228 4.18649 4.19528 4.20568 4.21598 4.21836 4.22113 4.23221 4.23457 4.24069 4.24822 4.25092 4.26402 4.27104 4.27246 4.28315 4.29540 4.31106 4.32210 4.32850 4.34771 4.35415 4.36522 4.37821 4.38925 4.39789 4.41273 4.43342 4.44374 4.45989 4.46329 4.46770 4.47110 4.49098 4.50461 4.51836 4.52062 4.52969 4.54342 4.54872 4.56307 4.57081 4.58779 4.59943 4.61185 4.62749 4.63584 4.64458 4.65731 4.66752 4.68026 4.68244 4.69223 4.70270 4.71024 4.72585 4.73273 4.73595 4.74044 4.74976 4.76150 4.77898 4.78635 4.80361 4.80866 4.81749 4.82965 4.84841 4.85537 4.87466 4.88596 4.89295 4.90603 4.91457 4.94585 4.95247 4.97640 5.00747 5.01829 5.02230 5.03814 5.05403 5.06678 5.08582 5.10009 5.12529 5.13000 5.13949 5.15339 5.16445 5.17934 5.19802 5.20006 5.21039 5.21614 5.23352 5.23519 5.24094 5.25029 5.26644 5.27488 5.28858 5.30851 5.31536 5.33781 5.33924 5.35668 5.37087 5.39581 5.43376 5.45856 5.50464 5.53884 5.55992 5.58394 5.59541 5.60365 5.61820 5.63679 5.64106 5.65292 5.67473 5.71016 5.75048 5.77151 5.77438 5.85813 5.90153 5.96086 6.05246 6.07426 6.08548 6.30511 6.44771 6.54279 6.65110 6.80027 6.85010 7.07646 7.12783 22.63977 22.75765 22.86996 22.90227 23.07594 23.12263 23.15752 23.18290 23.24766 23.39345 23.41348 23.53403 23.59399 23.65378 24.03335 43.91467 1.0825 -1.5317 -4.2488 4.6444 -95.7924 -96.2824 -90.3555 6.7070 -1.3239 -10.3834 -1.6490 -2.1390 3.7880 6.7070 -1.3239 -10.3834 743.5752 -376.6638 -7.4129 229.2153 -146.8745 22.5368 207.8330 -123.0072 -22.0991 4.9389 -5971.7506 -2114.0048 -1726.8360 817.1771 314.9744 625.0229 91.3255 350.3722 102.4683 -1208.5959 -1123.7561 -664.9710 44.6041 132.8463 191.2568 GINC-NODO01 AIMARA 2025-09-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.7266437 S2=0.762216 S2-1=0. S2A=0.750082 RMSD=5.422e-09 Dipole=0.4258949,-0.602633,-1.6715927 Quadrupole=-1.2259614,-1.5902935,2.8162549,4.9864708,-0.9842815,-7.7197987 PG=C01 [X(C15H17O1)] 0 -3.1145260686 2.7743046029 -2.7756155112 0 -3.5386388762 3.5801670712 -0.1394863322 0 -4.3270633232 3.9162785074 0.5404741393 0 -3.0322769979 4.340990774 -0.739625994 0 -3.2027644049 2.2837334596 -0.2355792221 0 -3.8458564452 1.2541649116 0.6324774388 0 -4.0611453566 1.4886830616 1.998059877 0 -4.24804832 0.0237046972 0.0914284174 0 -4.6753495943 0.5254398909 2.7978208046 0 -3.72490712 2.43011646 2.4395067222 0 -4.8637836743 -0.9388948162 0.889715445 0 -4.0843522103 -0.1751676401 -0.9709754771 0 -5.0798049448 -0.6908706122 2.2462558004 0 -4.8304886937 0.7233197147 3.8612630221 0 -5.1774105693 -1.8885962626 0.4495059774 0 -5.5574055734 -1.4471236819 2.8738477833 0 -2.1627652672 1.8155366792 -1.1981829634 0 -2.2283804767 2.1960289512 -2.4876952643 0 -1.2660055425 1.9391442712 -3.6048057996 0 -0.295684788 1.54614931 -3.2785269081 0 -1.6965066875 1.22993937 -4.3320135881 0 -1.0828237997 2.8752837133 -4.1561761818 0 -1.0453258637 0.9499470577 -0.5841461054 0 -1.3395380488 0.775771868 0.4616914504 0 0.2003319911 1.7708208081 -0.5329006471 0 0.8898330365 1.7750877616 -1.3831678131 0 0.5105298324 2.6057662589 0.5880229078 0 1.4435223333 3.20708584 0.5025725738 0 -0.1824935636 2.6787388282 1.6031811882 0 -0.8498840343 -0.4144276311 -1.2498460304 0 -0.5200275426 -0.3306250413 -2.2945935364 0 -0.0932769477 -0.9977902511 -0.7029009091 0 -1.7912920485 -0.9829942119 -1.2348764244 Gaussian 16 9-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.8898,1.7751,-1.3832;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349; chk=5_D_anti.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_D_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0370113193 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.788990 0.000000 3.710903 1.094043 0.000000 2.570316 1.093354 1.869628 0.000000 2.588480 1.342679 2.128734 2.124956 0.000000 3.802731 2.469939 2.706820 3.474633 1.492348 0.000000 5.033576 3.035856 2.844027 4.085236 2.521521 1.402200 0.000000 4.131660 3.633870 3.919186 4.561547 2.511430 1.403041 2.411708 0.000000 6.209409 4.387624 4.088362 5.456340 3.802844 2.430599 1.394526 2.785477 0.000000 5.261989 2.829932 2.485477 3.773336 2.729496 2.159362 1.092808 3.402641 2.158593 0.000000 5.502945 4.820496 4.897218 5.821199 3.796130 2.431431 2.786717 1.393912 2.412602 3.879321 0.000000 3.591194 3.884806 4.368446 4.642852 2.713706 2.161234 3.403544 1.093183 3.878654 4.306750 2.157073 0.000000 6.410066 5.129203 4.970124 6.198991 4.304771 2.812485 2.418620 2.417792 1.395428 3.407881 1.395845 3.406971 0.000000 7.155363 5.082957 4.634227 6.122850 4.676376 3.417068 2.156199 3.878189 1.092764 2.481301 3.405020 4.971371 2.161097 0.000000 6.033204 5.739325 5.867532 6.695027 4.666573 3.418108 3.879444 2.156114 3.405028 4.972037 1.092739 2.479593 2.161570 4.310748 0.000000 7.463548 6.199133 5.976994 7.275695 5.397422 3.905138 3.409510 3.408755 2.162131 4.310417 2.162450 4.309342 1.092654 2.492834 2.493337 0.000000 2.076867 2.475437 3.481412 2.710026 1.492452 2.549363 3.731843 3.036802 4.893411 4.006343 4.386538 2.776153 5.162883 5.823030 5.052085 6.224947 0.000000 1.096611 3.024351 4.066145 2.881468 2.455431 3.638518 4.897077 3.930640 6.059307 5.154775 5.308484 3.371594 6.234990 7.017771 5.831646 7.287051 1.346076 0.000000 2.191364 4.457158 5.519283 4.134953 3.901470 5.007933 6.277565 5.120902 7.390251 6.543773 6.436446 4.398915 7.463040 8.362174 6.810883 8.476785 2.571243 1.496693 0.000000 3.115630 4.950511 6.037739 4.663271 4.272549 5.290078 6.482620 5.412542 7.559452 6.725836 6.664624 4.758332 7.642989 8.498123 7.037539 8.631170 2.808272 2.187023 1.096552 0.000000 2.611172 5.147262 6.154460 4.936413 4.489997 5.409849 6.762270 5.247114 7.759147 7.169960 6.480890 4.355767 7.642633 8.786825 6.686171 8.602188 3.221989 2.148890 1.103238 1.781046 0.000000 2.458446 4.760429 5.802352 4.197795 4.496127 5.761387 6.976223 6.016003 8.172275 7.119116 7.369168 5.334785 8.347721 9.107979 7.789256 9.387562 3.322508 2.134834 1.101781 1.776641 1.764847 0.000000 3.523125 3.651354 4.564394 3.933361 2.560279 3.068500 4.006643 3.401729 4.979456 4.302736 4.507839 3.263618 5.194274 5.842986 5.118583 6.169484 1.541090 2.564340 3.186157 2.859564 3.814308 4.058045 0.000000 4.198199 3.614152 4.335239 4.125447 2.496347 2.557276 3.205591 3.026901 4.080172 3.512634 3.942536 3.238954 4.396056 4.873046 4.672074 5.343236 2.124617 3.392057 4.230277 3.958831 4.828385 5.079228 1.100306 0.000000 4.126140 4.172339 5.123713 4.135005 3.454352 4.242249 4.964429 4.819781 6.034646 4.967633 5.917065 4.726235 6.454725 6.761293 6.578493 7.423789 2.455367 3.146533 3.408090 2.799102 4.280632 3.999307 1.492690 2.085794 0.000000 4.355713 4.941297 5.958280 4.730851 4.280775 5.173098 6.002243 5.624909 7.072025 6.028078 6.755428 5.358723 7.408795 7.831497 7.320705 8.370885 3.058466 3.334731 3.100037 2.247276 3.960054 3.576504 2.250363 3.061410 1.094707 0.000000 4.948080 4.227824 5.012186 4.162347 3.817143 4.561459 4.912870 5.436701 6.008686 4.625773 6.445067 5.592585 6.698462 6.540962 7.250596 7.646617 3.310816 4.138787 4.602203 4.089374 5.565130 5.011870 2.556639 2.605300 1.431721 2.172439 0.000000 5.631130 5.037198 5.814125 4.781378 4.794312 5.639885 5.957412 6.534289 7.063992 5.573873 7.557853 6.645930 7.796685 7.537447 8.354971 8.734850 4.223066 4.842190 5.081316 4.481101 6.094433 5.310034 3.531288 3.695725 2.163466 2.431709 1.113266 0.000000 5.270655 3.887567 4.454022 4.046368 3.557964 4.048692 4.076285 5.085601 5.123438 3.648280 5.959093 5.476821 5.979253 5.525075 6.865909 6.893984 3.537546 4.599340 5.370673 5.012649 6.294267 5.832617 2.918493 2.502605 2.352385 3.299204 1.231322 2.033327 0.000000 4.198165 4.941567 5.835327 5.257106 3.720868 3.911930 4.948022 3.679470 5.648110 5.474350 4.578666 3.255272 5.494668 6.577471 4.877341 6.342876 2.588256 3.201095 3.355338 2.875160 3.594505 4.395818 1.530644 2.141424 2.528295 2.799709 3.788147 4.630987 4.260617 0.000000 4.074726 5.389879 6.369248 5.527505 4.274516 4.705363 5.854594 4.440359 6.628139 6.348594 5.420151 3.805331 6.445204 7.588507 5.625706 7.303050 2.916627 3.056099 2.724884 2.130900 2.823215 3.749677 2.200326 3.081042 2.835234 2.693034 4.241924 4.918848 4.935874 1.098784 0.000000 5.258592 5.757226 6.604468 6.094395 4.544854 4.575630 5.405712 4.351613 5.964115 5.900340 5.029675 4.083779 5.801481 6.799631 5.288666 6.546124 3.527449 4.236111 4.292077 3.625803 4.550119 5.282520 2.171216 2.460684 2.789321 3.019623 3.875137 4.636367 4.340834 1.100870 1.777839 0.000000 4.271079 5.007548 5.795246 5.489092 3.696263 3.565547 4.659753 2.967858 5.182259 5.374875 3.735778 2.445476 4.797701 6.174047 3.888838 5.592910 2.823316 3.444821 3.798866 3.579094 3.807666 4.891035 2.171676 2.485092 3.470279 3.849343 4.636868 5.571313 4.904191 1.099882 1.778960 1.779458 0.000000 0.7494339 0.3764887 0.3376622 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. 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= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.454777890041 -656.469637613292 -0.014859723250 -656.468560723999 0.001076889293 -656.470171729086 -0.001611005087 -656.470202823289 -0.000031094202 -656.470205846905 -0.000003023617 -656.470206846828 -0.000000999922 -656.470207243535 -0.000000396707 -656.470207361335 -0.000000117800 -656.470207375243 -0.000000013909 -656.470207378827 -0.000000003584 -656.470207379407 -0.000000000580 -656.470207379509 -0.000000000102 -656.470207380 13 0.7650 6.527625023297e+02 -3.618260501263e+03 1.262994639211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7650 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00017 0.00028 -0.00020 -0.00022 0.00046 -0.00007 -0.00016 -0.00010 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.03686 0.00127 -0.00137 0.00009 0.00057 0.00075 -0.01810 0.00440 0.04744 -0.01074 -0.03366 -0.00054 0.02641 0.00922 -0.00021 -0.00034 0.00092 0.75402 0.31413 -0.88749 -0.96611 0.52244 -0.07752 -0.17892 -0.11640 0.00230 0.02125 0.02850 0.02386 -0.03356 -0.01893 -0.02425 0.02351 41.44055 1.42545 -1.53467 0.42345 2.55524 3.34730 -20.34344 19.67999 53.33179 -48.00899 -37.84307 -2.39864 -16.01134 10.36572 -0.92562 -1.50456 4.10520 0.26905 0.11209 -0.31668 -0.34473 0.18642 -0.02766 -0.06384 -0.04153 0.00082 0.00758 0.01017 0.00851 -0.01198 -0.00675 -0.00865 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