Gaussian 16 GINC-KIMIK2196 ASOLE Title Card Required AM64L-G16RevA.03 17-Jul-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 418.3576999999999 -1 3 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.4314,.3376,0;-1.0289,.3376,0;-.3254,1.5402,0;-1.0115,2.7545,-.0028;-2.4061,2.7626,-.0041;-3.1718,-.9228,.0013;-2.4914,-2.1462,.0862;-3.1992,-3.3463,.0858;-4.5915,-3.3398,.0037;-5.2752,-2.1271,-.0798;-.4839,-.6182,.0077;.7745,1.5302,.0033;-.4545,3.7026,-.0039;-2.9504,3.7184,-.0085;-1.3927,-2.1559,.1454;-2.6567,-4.301,.1494;-5.1484,-4.2879,.0046;-6.3733,-2.1182,-.1425;-4.5716,-.9245,-.0825;-3.1141,1.5626,-.0013;-5.0441,1.1209,-.0182;-5.0643,1.1307,2.0317;-7.0424,.6637,-.0357;-5.5013,3.1193,-.0323;-5.0753,1.1361,3.147;-8.1297,.4149,-.0452;-5.75,4.2065,-.0399;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-114546.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=re-bpy-3co-1vac-2e_M3.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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=1,96=20/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4024 1.4618 1.4024 1.3933 1.1004 1.3947 1.0999 1.3947 1.0995 1.0999 1.3933 1.4024 1.4024 1.3933 1.1004 1.3947 1.0999 1.3947 1.0995 1.0999 1.3933 2.1002 1.98 2.05 2.05 2.05 1.1154 1.1154 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 120.4315 119.1337 120.4348 120.3281 119.6915 119.9788 120.2052 119.803 119.9917 119.7994 120.0995 120.1011 119.9932 120.2051 119.8017 120.4316 120.4352 119.1332 120.3285 119.6915 119.9783 120.2051 119.8031 119.9917 119.7993 120.0995 120.1012 119.9933 120.2052 119.8015 120.3285 102.8026 136.6299 120.3284 106.2445 133.4236 89.8968 92.1499 90.1032 90.0 90.0 90.0 90.0 90.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 177.8501 180.0 180.0 180.0 180.0 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 -179.943 -0.4035 0.0608 179.6002 3.9708 -176.0256 -176.033 3.9706 0.0731 179.4763 -179.9232 -0.52 -0.1312 179.8036 -179.6694 0.2654 0.0673 -179.9336 -179.8674 0.1317 -179.8669 0.0667 0.134 -179.9324 -0.1372 -179.3483 179.7965 0.5855 -179.9323 -0.4134 0.0642 179.5831 -179.9327 -4.6564 0.0708 175.3471 -0.1349 179.7951 -179.6524 0.2775 0.0701 -179.9323 -179.8598 0.1379 -179.8695 0.0651 0.1328 -179.9326 -0.1358 -173.4203 179.7989 6.5145 3.4223 -86.5738 -176.5777 177.481 87.4849 -2.519 -1.6692 90.4807 -179.5193 177.6215 -90.2286 -0.2286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 18 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00773 0.01124 0.01388 0.01486 0.01611 0.01836 0.01909 0.01973 0.02002 0.02042 0.02109 0.02117 0.02152 0.02154 0.02157 0.02160 0.02169 0.02174 0.04314 0.05060 0.07050 0.07279 0.08963 0.09199 0.10156 0.11023 0.12404 0.14610 0.15393 0.15914 0.15989 0.16000 0.16002 0.16006 0.16011 0.16218 0.16389 0.16836 0.19217 0.20373 0.21962 0.22086 0.22294 0.22437 0.22835 0.23376 0.24363 0.24665 0.25045 0.26364 0.33640 0.33685 0.33692 0.33696 0.33713 0.33732 0.33779 0.34021 0.37865 0.38963 0.40329 0.41774 0.42089 0.44934 0.44994 0.45694 0.45864 0.46202 0.46569 0.46859 0.54786 1.25092 1.58881 1.61217 -6.33477735e-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 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 2.69672 2.69334 2.64009 2.60194 2.05904 2.68178 2.06373 2.62233 2.05879 2.06239 2.54580 2.69650 2.64073 2.60187 2.05891 2.68202 2.06373 2.62211 2.05878 2.06242 2.54652 4.13309 4.13150 3.58426 3.60591 3.60492 2.23319 2.22328 2.22424 2.16821 2.07843 2.03652 2.10609 2.08486 2.09223 2.08434 2.09553 2.10331 2.05576 2.12961 2.09782 2.10359 2.16660 2.01299 2.16787 2.03678 2.07850 2.10635 2.08441 2.09242 2.08425 2.09558 2.10335 2.05579 2.12950 2.09789 2.10312 2.16680 2.01327 2.07468 2.01554 2.19278 2.07513 2.01642 2.19158 1.31947 1.75595 1.66545 1.72849 1.66231 1.64191 1.65469 1.57677 2.98178 2.98491 3.30134 3.10449 3.10499 2.88942 3.34925 3.28230 3.14507 3.13402 3.13663 -0.00486 0.00342 -3.13807 -0.00650 -3.13864 3.12690 -0.00525 -0.00009 3.13161 -3.13393 -0.00223 -0.00265 3.13952 3.13884 -0.00218 -0.00131 3.13962 3.13970 -0.00256 -3.13882 0.00488 0.00343 -3.13606 -0.00414 -3.13476 3.13946 0.00884 -3.13478 0.00490 -0.00284 3.13683 3.13203 0.01014 -0.00062 -3.12252 0.00255 -3.14031 -3.13712 0.00320 0.00109 -3.13942 -3.13923 0.00344 3.13947 -0.00481 -0.00318 3.13572 0.00455 3.12426 -3.13960 -0.01989 -0.00837 -1.69630 2.92557 -3.12873 1.46652 -0.19480 0.00561 1.72862 -2.88381 3.13656 -1.42362 0.24714 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00008 0.00010 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00007 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00009 -0.00009 -0.00001 0.00004 -0.00004 -0.00011 -0.00015 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00000 0.00004 -0.00003 -0.00003 0.00001 -0.00006 -0.00001 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 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00007 0.00001 0.00006 0.00003 -0.00004 0.00001 0.00002 -0.00000 0.00009 -0.00008 -0.00008 -0.00001 -0.00006 -0.00011 -0.00016 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00007 -0.00004 -0.00006 0.00005 0.00007 0.00004 0.00006 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00003 -0.00006 -0.00003 -0.00005 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 -0.00006 0.00002 -0.00005 -0.00003 0.00005 -0.00002 0.00004 0.00010 0.00012 0.00002 0.00008 0.00010 2.69672 2.69334 2.64009 2.60194 2.05904 2.68178 2.06374 2.62234 2.05879 2.06239 2.54579 2.69649 2.64074 2.60187 2.05891 2.68202 2.06373 2.62211 2.05878 2.06242 2.54653 4.13306 4.13152 3.58427 3.60587 3.60492 2.23318 2.22328 2.22424 2.16822 2.07842 2.03652 2.10610 2.08485 2.09223 2.08435 2.09553 2.10331 2.05575 2.12961 2.09782 2.10360 2.16660 2.01299 2.16788 2.03678 2.07849 2.10636 2.08440 2.09243 2.08425 2.09558 2.10335 2.05579 2.12950 2.09789 2.10312 2.16680 2.01326 2.07467 2.01555 2.19278 2.07515 2.01641 2.19158 1.31947 1.75599 1.66546 1.72842 1.66232 1.64198 1.65472 1.57673 2.98179 2.98493 3.30134 3.10458 3.10491 2.88934 3.34924 3.28224 3.14496 3.13387 3.13662 -0.00487 0.00341 -3.13808 -0.00652 -3.13867 3.12687 -0.00528 -0.00009 3.13158 -3.13393 -0.00225 -0.00264 3.13953 3.13885 -0.00217 -0.00131 3.13961 3.13970 -0.00256 -3.13883 0.00487 0.00343 -3.13607 -0.00413 -3.13473 3.13946 0.00887 -3.13483 0.00483 -0.00289 3.13677 3.13207 0.01020 -0.00058 -3.12245 0.00255 -3.14033 -3.13710 0.00321 0.00112 -3.13941 -3.13918 0.00348 3.13941 -0.00484 -0.00323 3.13570 0.00455 3.12423 -3.13958 -0.01989 -0.00843 -1.69627 2.92552 -3.12877 1.46657 -0.19482 0.00565 1.72872 -2.88369 3.13657 -1.42354 0.24724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000752 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.674407e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.427 1.4253 1.3971 1.3769 1.0896 1.4191 1.0921 1.3877 1.0895 1.0914 1.3472 1.4269 1.3974 1.3769 1.0895 1.4193 1.0921 1.3876 1.0895 1.0914 1.3476 2.1871 2.1863 1.8967 1.9082 1.9076 1.1818 1.1765 1.177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.2293 119.0853 116.6838 120.6703 119.4535 119.8762 119.424 120.065 120.511 117.7862 122.0177 120.1961 120.527 124.137 115.3359 124.2098 116.699 119.089 120.6849 119.428 119.8871 119.4187 120.068 120.5132 117.7882 122.0114 120.2003 120.4998 124.1483 115.3517 118.8701 115.4821 125.637 118.8965 115.5323 125.5685 75.5999 100.6083 95.4231 99.0351 95.2433 94.0747 94.8067 90.3423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.8432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0229 189.1529 177.8742 177.9028 165.5515 191.8976 188.062 180.1995 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 179.7156 -0.2783 0.1958 -179.7981 -0.3722 -179.8309 179.1581 -0.3006 -0.0053 179.4278 -179.5609 -0.1277 -0.1517 179.8814 179.8422 -0.1248 -0.075 179.8867 179.8918 -0.1465 -179.8413 0.2793 0.1963 -179.6831 -0.2373 -179.6085 179.8776 0.5065 -179.6096 0.2807 -0.163 179.7273 179.452 0.5808 -0.0357 -178.907 0.1458 -179.9267 -179.744 0.1835 0.0627 -179.8755 -179.8644 0.1974 179.8782 -0.2758 -0.1825 179.6636 0.2609 179.0071 -179.8859 -1.1397 -0.4796 -97.1907 167.6228 -179.2633 84.0256 -11.1609 0.3216 99.0427 -165.2299 179.7114 -81.5674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 37 454 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 27 27 27 1.00e+00 60 F Grimme-D3(BJ) -0.0765441829 PCM UFF 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 0 418.3576999999999 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0.37282 0.37827 0.39672 0.43005 0.44174 0.44565 0.45037 0.45227 0.46097 0.47692 0.49032 0.49433 0.49924 0.50647 0.50881 0.51095 0.51439 0.53419 0.53966 0.54179 0.54370 0.56614 0.56859 0.57378 0.57879 0.58761 0.61264 0.61496 0.61675 0.63355 0.63517 0.64002 0.65790 0.66419 0.66958 0.68658 0.68755 0.69327 0.69560 0.69958 0.71095 0.71369 0.73436 0.74050 0.76723 0.77031 0.77523 0.78176 0.80202 0.80874 0.84667 0.85246 0.86251 0.86659 0.88669 0.89457 0.90092 0.91218 0.93338 0.93518 0.94122 0.94856 0.96705 0.96933 0.97709 0.98551 0.98745 1.00282 1.00895 1.01110 1.02107 1.03628 1.04762 1.05245 1.05356 1.06062 1.06829 1.07219 1.08508 1.09233 1.09813 1.10753 1.11629 1.12649 1.13570 1.14428 1.15302 1.15833 1.16145 1.18248 1.19483 1.21253 1.21998 1.24104 1.24329 1.30271 1.31289 1.31775 1.34044 1.35170 1.36511 1.37724 1.39556 1.39647 1.40986 1.43109 1.45365 1.46740 1.47515 1.49724 1.50146 1.51407 1.52816 1.53689 1.55212 1.56739 1.58199 1.59722 1.60717 1.61360 1.62192 1.62458 1.63136 1.64825 1.65787 1.67606 1.68419 1.69031 1.69432 1.70797 1.71618 1.72884 1.73656 1.74565 1.76075 1.78673 1.80372 1.80924 1.81925 1.82808 1.84122 1.84482 1.85026 1.86151 1.87147 1.87767 1.88668 1.90785 1.91725 1.92352 1.93695 1.94440 1.96066 1.97312 1.99013 1.99952 2.01297 2.02155 2.02514 2.03545 2.04011 2.05329 2.08229 2.09092 2.11252 2.13117 2.14819 2.23877 2.25247 2.25593 2.29603 2.33775 2.35769 2.36997 2.37363 2.37897 2.38778 2.39270 2.41522 2.44136 2.44574 2.46653 2.48448 2.52806 2.53926 2.62333 2.62671 2.62977 2.63039 2.63179 2.64632 2.64912 2.67864 2.70021 2.72571 2.73026 2.74973 2.81043 2.85391 2.86571 2.89713 3.09095 3.12225 3.12395 3.14122 3.14575 3.14693 3.16060 3.43424 3.55529 3.56111 3.57396 3.58652 17.27936 25.0853 -5.7723 0.3172 25.7428 -266.7188 -140.0896 -143.2831 32.5114 -1.6587 0.5976 -83.3550 43.2742 40.0808 32.5114 -1.6587 0.5976 2403.0671 -247.9545 -92.3877 600.6455 -260.4390 -12.7447 583.8887 -73.0447 -20.6677 -4.7765 -21228.0561 -3448.5595 -720.3575 2007.6934 271.8304 1163.3748 -69.0919 455.4638 -94.1822 -3629.1950 -3027.3107 -706.6656 8.0958 103.0787 300.4560 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 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2788,.2462,.0337;-.8579,.3298,-.0681;-.2243,1.5523,-.0657;-.9974,2.738,.0359;-2.3757,2.6057,.1278;-3.0121,-.976,.0329;-2.4173,-2.2683,-.0774;-3.1972,-3.403,-.0784;-4.6071,-3.2799,.0286;-5.1391,-2.0024,.1292;-.2717,-.5851,-.1483;.8638,1.6047,-.1421;-.5401,3.7268,.0436;-3.0134,3.4881,.2052;-1.3345,-2.3537,-.1634;-2.7313,-4.3871,-.1621;-5.2639,-4.1491,.0342;-6.2176,-1.8564,.2116;-4.4019,-.8744,.137;-3.0232,1.4244,.132;-5.1898,1.1621,.2624;-5.399,1.3406,2.139;-7.0098,.6696,-.0308;-5.6092,2.9835,-.1192;-5.7179,1.5752,3.2525;-8.1191,.3245,-.2166;-5.8256,4.1143,-.3639;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 0.000000 1.427042 0.000000 2.436562 1.376890 0.000000 2.802013 2.414467 1.419137 0.000000 2.363409 2.742607 2.403265 1.387679 0.000000 1.425252 2.521101 3.764779 4.225243 3.639036 0.000000 2.520770 3.030234 4.405279 5.205039 4.878552 1.426925 0.000000 3.764629 4.405286 5.778679 6.524121 6.068116 2.436603 1.376852 0.000000 4.225426 5.205403 6.524408 7.017507 6.295217 2.802178 2.414480 1.419264 0.000000 3.639575 4.879271 6.068703 6.295548 5.373188 2.363706 2.742592 2.403300 1.387562 0.000000 2.180095 1.089598 2.139552 3.406461 3.832072 2.774054 2.727966 4.062496 5.107720 5.077166 0.000000 3.428238 2.143617 1.092081 2.186385 3.401396 4.659758 5.076464 6.447734 7.336195 7.008591 2.466762 0.000000 3.890776 3.413659 2.200069 1.089463 2.152525 5.312923 6.283344 7.609821 8.101547 7.347253 4.324579 2.551261 0.000000 3.328466 3.833427 3.405783 2.157609 1.091370 4.467352 5.794055 6.899321 6.955330 5.888080 4.922665 4.324374 2.489995 0.000000 2.773089 2.727219 4.061904 5.106776 5.075920 2.179657 1.089529 2.139578 3.406511 3.831981 2.063428 4.527965 6.135719 6.089387 0.000000 4.659466 5.076241 6.447554 7.335752 7.007890 3.428241 2.143613 1.092078 2.186522 3.401417 4.528239 6.987668 8.407134 7.888786 2.466919 0.000000 5.313119 6.283657 7.610083 8.101570 7.346989 3.890941 3.413630 2.200114 1.089458 2.152460 6.136553 8.407532 9.183934 7.963694 4.324619 2.551321 0.000000 4.468344 5.795172 6.900366 6.956247 5.888741 3.328986 3.833442 3.405674 2.157230 1.091386 6.090900 7.889898 7.964540 6.231362 4.922605 4.324178 2.489506 0.000000 2.402881 3.748650 4.835515 4.964908 4.027006 1.397415 2.434692 2.809180 2.416702 1.347561 4.150157 5.826826 6.007778 4.578601 3.418696 3.901256 3.387834 2.065546 0.000000 1.397077 2.434456 2.808765 2.416346 1.347181 2.402397 3.747910 4.835053 4.964837 4.027369 3.418679 3.900844 3.387458 2.065022 4.148811 5.826233 6.007814 4.579692 2.680504 0.000000 3.060188 4.423476 4.991567 4.484512 3.165636 3.060421 4.423757 4.992599 4.486133 3.167641 5.235354 6.083230 5.314624 3.185949 5.234968 6.084227 5.316591 3.189026 2.187135 2.186297 0.000000 3.919909 5.149241 5.628784 5.074454 3.845252 3.936961 5.179519 5.680325 5.140998 3.909234 5.935466 6.670577 5.804654 3.747351 5.955580 6.724471 5.880925 3.821703 3.147768 3.111241 1.896709 0.000000 4.750379 6.161470 6.842798 6.358625 5.024827 4.323681 5.452096 5.578955 4.623407 3.265708 6.855008 7.929797 7.156077 4.896027 6.431763 6.625273 5.125718 2.658422 3.035374 4.060735 1.908164 2.784410 0.000000 4.313628 5.442359 5.572056 4.620884 3.264804 4.737646 6.145837 6.826877 6.344793 5.014132 6.420637 6.618245 5.125842 2.664208 6.838146 7.912649 7.142605 4.889163 4.050468 3.030060 1.907641 2.800531 2.706229 0.000000 4.894295 6.016367 6.417981 5.829379 4.689979 4.918913 6.062575 6.498505 5.932885 4.784204 6.774486 7.405634 6.460356 4.501061 6.805761 7.491888 6.582640 4.612175 4.175956 4.125755 3.064386 1.181753 3.642654 3.655622 0.000000 5.846182 7.262769 7.991142 7.523813 6.189473 5.275906 6.265199 6.175611 5.038476 3.796598 7.900268 9.074029 8.311743 6.021212 7.294257 7.157572 5.313023 2.924960 3.921726 5.224921 3.084165 3.739069 1.176507 3.657839 4.400576 0.000000 5.263028 6.251988 6.166567 5.036356 3.797226 5.829545 7.241255 7.968613 7.504189 6.174763 7.278482 7.148069 5.315259 2.936746 7.876824 9.049250 8.292010 6.011114 5.211939 3.915967 3.084149 3.760329 3.657736 1.177015 4.420075 4.432236 0.000000 0.3971498 0.3164899 0.2040156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 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. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 2.0080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00888 0.00314 0.00167 0.01863 -0.00519 0.01048 0.00177 0.00247 0.01877 -0.00652 -0.00116 -0.00101 -0.00268 -0.00022 -0.00104 -0.00111 -0.00272 -0.00020 0.02622 0.02577 4.98944 1.76546 0.93598 10.47139 -2.91902 5.89166 0.99238 1.38643 10.54833 -3.66583 -2.59152 -2.26844 -5.98628 -0.49720 -2.32557 -2.47256 -6.08027 -0.44945 4.23572 4.16243 1.78036 0.62996 0.33398 3.73645 -1.04158 2.10229 0.35410 0.49471 3.76390 -1.30806 -0.92472 -0.80944 -2.13605 -0.17741 -0.82982 -0.88227 -2.16959 -0.16038 1.51141 1.48526 1.66430 0.58889 0.31221 3.49288 -0.97368 1.96524 0.33102 0.46246 3.51854 -1.22279 -0.86444 -0.75667 -1.99681 -0.16585 -0.77573 -0.82476 -2.02816 -0.14992 1.41288 1.38844 -0.6411 0.7675 -0.0018 0.7674 0.641 -0.018 0.0127 0.0129 0.9998 -0.092 -0.0892 0.1812 -12.341 -11.968 24.31 -4.404 -4.271 8.674 -4.117 -3.992 8.109 1 C 13 -0.3098 0.9508 0.0063 0.9508 0.3098 -0.008 0.0096 -0.0035 0.9999 -0.0414 -0.0297 0.0711 -5.554 -3.986 9.54 -1.982 -1.422 3.404 -1.853 -1.33 3.182 2 C 13 0.793 -0.6093 0.0014 0.6092 0.7929 0.0159 -0.0108 -0.0117 0.9999 -0.0323 -0.0307 0.063 -4.33 -4.121 8.451 -1.545 -1.47 3.015 -1.444 -1.374 2.819 3 C 13 -0.6977 0.7164 0.0065 0.7163 0.6977 -0.0105 0.0121 0.0026 0.9999 -0.0955 -0.0877 0.1832 -12.821 -11.769 24.59 -4.575 -4.2 8.774 -4.277 -3.926 8.202 4 C 13 -0.6863 0.7163 0.1263 -0.4881 -0.5823 0.6502 0.5393 0.3845 0.7492 -0.0143 -0.0035 0.0178 -1.919 -0.472 2.391 -0.685 -0.168 0.853 -0.64 -0.157 0.798 5 C 13 0.9885 -0.1391 0.0596 0.1405 0.9899 -0.02 -0.0562 0.0281 0.998 -0.0978 -0.0941 0.1919 -13.124 -12.631 25.755 -4.683 -4.507 9.19 -4.378 -4.213 8.591 6 C 13 0.9825 0.1787 0.0533 -0.1751 0.9824 -0.0653 -0.064 0.0548 0.9964 -0.037 -0.0247 0.0616 -4.963 -3.308 8.271 -1.771 -1.18 2.951 -1.655 -1.103 2.759 7 C 13 0.9378 -0.3405 0.0679 0.3414 0.9399 -0.0011 -0.0635 0.0242 0.9977 -0.0353 -0.0339 0.0692 -4.741 -4.543 9.284 -1.692 -1.621 3.313 -1.581 -1.515 3.097 8 C 13 0.9547 -0.291 0.0615 0.2923 0.9563 -0.0128 -0.0551 0.0302 0.998 -0.0965 -0.0888 0.1853 -12.954 -11.914 24.868 -4.622 -4.251 8.873 -4.321 -3.974 8.295 9 C 13 0.959 -0.2556 -0.1227 0.2412 0.5079 0.827 0.1491 0.8226 -0.5487 -0.0106 -0.0031 0.0137 -1.428 -0.412 1.84 -0.509 -0.147 0.656 -0.476 -0.137 0.614 10 C 13 -0.0831 -0.0281 0.9961 0.7658 0.6379 0.0819 -0.6377 0.7696 -0.0315 -0.0049 -0.0025 0.0074 -2.598 -1.36 3.958 -0.927 -0.485 1.412 -0.867 -0.454 1.32 11 H 1 -0.1204 0.9926 0.0155 -0.0178 -0.0178 0.9997 0.9926 0.1201 0.0198 -0.006 -0.0032 0.0092 -3.217 -1.708 4.925 -1.148 -0.61 1.757 -1.073 -0.57 1.643 12 H 1 0.8277 -0.5606 -0.0266 0.0127 -0.0286 0.9995 0.561 0.8276 0.0166 -0.0141 -0.0018 0.0159 -7.519 -0.948 8.467 -2.683 -0.338 3.021 -2.508 -0.316 2.824 13 H 1 -0.0923 -0.147 0.9848 0.9853 -0.1561 0.0691 0.1436 0.9767 0.1593 -0.0066 0.0 0.0066 -3.532 0.011 3.521 -1.26 0.004 1.256 -1.178 0.004 1.174 14 H 1 -0.0712 0.0499 0.9962 0.2032 0.9785 -0.0345 0.9766 -0.2 0.0798 -0.0049 -0.0019 0.0068 -2.64 -1.004 3.644 -0.942 -0.358 1.3 -0.881 -0.335 1.216 15 H 1 0.923 0.3815 0.0513 -0.0738 0.0447 0.9963 -0.3777 0.9233 -0.0694 -0.0064 -0.0031 0.0095 -3.432 -1.66 5.092 -1.225 -0.592 1.817 -1.145 -0.554 1.698 16 H 1 0.8912 -0.4503 0.0552 -0.0415 0.0402 0.9983 0.4518 0.892 -0.0171 -0.0142 -0.0017 0.016 -7.585 -0.927 8.512 -2.706 -0.331 3.037 -2.53 -0.309 2.839 17 H 1 0.0114 0.14 0.9901 -0.634 0.7667 -0.1011 0.7732 0.6266 -0.0975 -0.0064 2.0E-4 0.0062 -3.393 0.099 3.294 -1.211 0.035 1.175 -1.132 0.033 1.099 18 H 1 0.9412 -0.3293 0.0751 0.3309 0.9436 -0.0097 -0.0677 0.0339 0.9971 -0.2015 -0.1891 0.3906 -7.771 -7.292 15.063 -2.773 -2.602 5.375 -2.592 -2.432 5.025 19 N 14 -0.6415 0.767 -0.0137 0.7666 0.6416 0.0267 -0.0293 -0.0066 0.9995 -0.1941 -0.1829 0.3769 -7.484 -7.054 14.538 -2.671 -2.517 5.188 -2.496 -2.353 4.849 20 N 14 -0.0464 -5.712 -2.038 -1.905 0.7369 0.6725 0.0686 0.0728 8.959 3.197 2.988 -0.1636 0.0789 0.9834 0.5321 -0.4552 0.7139 0.5874 0.8058 0.076 -0.6098 0.3789 0.6961 -0.0362 -0.0236 0.0598 -4.858 -3.171 8.029 -1.734 -1.132 2.865 -1.621 -1.058 2.678 22 C 13 -0.1668 0.9847 0.0506 0.9283 0.1741 -0.3287 0.3324 0.0078 0.9431 -0.022 0.0051 0.0168 -2.946 0.69 2.256 -1.051 0.246 0.805 -0.983 0.23 0.753 23 C 13 0.9593 0.2815 -0.0213 -0.2788 0.9566 0.0848 0.0442 -0.0755 0.9962 -0.0228 0.0047 0.0181 -3.06 0.634 2.426 -1.092 0.226 0.866 -1.021 0.212 0.809 24 C 13 0.4538 0.888 -0.0743 0.7471 -0.3337 0.5749 -0.4857 0.3164 0.8148 -0.058 -0.0303 0.0883 4.194 2.192 -6.386 1.496 0.782 -2.279 1.399 0.731 -2.13 25 O 17 -0.2029 0.9776 0.0564 0.9789 0.2011 0.036 -0.0239 -0.0625 0.9978 -0.059 -0.0419 0.1008 4.267 3.029 -7.296 1.523 1.081 -2.603 1.423 1.01 -2.434 26 O 17 9.86933448e+00 -2.27098627e+00 1.24797504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 75 6 6 6 8 8 8 -0.001281799 -0.013184177 -0.000456647 0.024442906 0.006274724 0.001486614 0.010099191 -0.022332830 0.000097405 -0.006195123 0.022299973 0.000598304 -0.001230390 -0.033958794 -0.000334882 0.005525312 0.009803318 -0.001652244 0.007085476 -0.025698411 -0.000027425 0.025436186 0.003607985 0.001193603 -0.023838720 -0.005864207 -0.001145449 0.029211920 0.024310508 0.000314883 -0.001679284 0.010076746 -0.000955473 -0.005045750 -0.000459865 -0.000179360 -0.004613142 -0.003721319 0.000275724 -0.003434498 -0.010777774 -0.000180277 -0.009579277 -0.003571151 0.000474345 -0.002036512 0.004637647 -0.000083403 0.001022033 0.005822115 -0.000088969 0.006788879 0.008567368 0.000163598 -0.000450165 -0.016827079 -0.002723271 0.046389155 0.015469573 -0.011141142 -0.140413600 0.064897999 0.070837349 0.004164353 -0.005984227 -0.155362807 0.152197445 0.026505392 -0.011893591 0.041537347 -0.158095884 -0.010069472 -0.003453193 0.003053127 0.116030033 -0.120400092 -0.024482752 0.002676595 -0.030248657 0.119631996 0.002145962 0.158095884 0.044141362 (Enter /mnt/data/applications/G16/g16/l716.exe) 2.0084 2.0101 2.0110 2.0111 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 2.0109 open 1 1 1 -914.840992758836 -914.840993475427 -0.000000716591 -914.840993479450 -0.000000004023 -914.840993487176 -0.000000007726 -914.840993487696 -0.000000000520 -914.840993487968 -0.000000000271 -914.840993488029 -0.000000000061 -914.840993488063 -0.000000000034 -914.840993488 8 2.0109 8.550497845365e+02 -5.008970579249e+03 1.798581425154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684106849 LenY= 2683988072 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 2.0109 (Enter /mnt/data/applications/G16/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00928 0.00219 0.00058 0.02158 -0.00999 0.00963 0.00196 0.00086 0.02143 -0.00975 -0.00098 -0.00089 -0.00292 0.00024 -0.00096 -0.00092 -0.00291 0.00023 0.02909 0.02912 5.21398 1.23328 0.32449 12.12756 -5.61254 5.41516 1.10276 0.48358 12.04654 -5.47905 -2.19801 -1.98931 -6.51939 0.52873 -2.15515 -2.05898 -6.49359 0.50794 4.69911 4.70372 1.86048 0.44006 0.11579 4.32741 -2.00269 1.93226 0.39349 0.17255 4.29850 -1.95506 -0.78431 -0.70983 -2.32628 0.18866 -0.76901 -0.73469 -2.31708 0.18124 1.67676 1.67841 1.73920 0.41138 0.10824 4.04532 -1.87214 1.80630 0.36784 0.16131 4.01829 -1.82762 -0.73318 -0.66356 -2.17464 0.17636 -0.71888 -0.68680 -2.16603 0.16943 1.56746 1.56899 0.7779 -0.6218 -0.0912 0.6228 0.7821 -0.0201 0.0838 -0.0411 0.9956 -0.0959 -0.0906 0.1865 -12.873 -12.152 25.026 -4.594 -4.336 8.93 -4.294 -4.054 8.348 1 C 13 -0.3764 0.924 0.0672 0.9239 0.3798 -0.0477 0.0696 -0.0441 0.9966 -0.0364 -0.0259 0.0623 -4.879 -3.474 8.353 -1.741 -1.24 2.981 -1.627 -1.159 2.786 2 C 13 0.8645 -0.4954 -0.085 0.4972 0.8676 -6.0E-4 0.074 -0.0418 0.9964 -0.0278 -0.0266 0.0544 -3.734 -3.564 7.297 -1.332 -1.272 2.604 -1.245 -1.189 2.434 3 C 13 0.7566 -0.6482 -0.0854 0.6491 0.7604 -0.0209 0.0785 -0.0397 0.9961 -0.1055 -0.098 0.2035 -14.158 -13.148 27.306 -5.052 -4.692 9.743 -4.723 -4.386 9.108 4 C 13 -0.0058 -0.1087 0.9941 -0.6423 0.7623 0.0796 0.7665 0.638 0.0743 -0.0285 0.0024 0.0261 -3.825 0.317 3.508 -1.365 0.113 1.252 -1.276 0.106 1.17 5 C 13 0.9129 -0.3965 -0.0973 0.4002 0.9162 0.0219 0.0805 -0.0589 0.995 -0.0972 -0.0919 0.189 -13.038 -12.327 25.365 -4.652 -4.398 9.051 -4.349 -4.112 8.461 6 C 13 0.9922 0.1013 -0.0722 -0.0974 0.9937 0.0556 0.0774 -0.0481 0.9958 -0.0357 -0.0252 0.0609 -4.797 -3.376 8.174 -1.712 -1.205 2.917 -1.6 -1.126 2.726 7 C 13 0.862 -0.4989 -0.0894 0.5014 0.8652 0.0061 0.0743 -0.0501 0.996 -0.0289 -0.0277 0.0566 -3.882 -3.719 7.601 -1.385 -1.327 2.712 -1.295 -1.24 2.535 8 C 13 0.9294 -0.3579 -0.09 0.3613 0.9321 0.0248 0.0751 -0.0556 0.9956 -0.1051 -0.0976 0.2027 -14.101 -13.099 27.2 -5.032 -4.674 9.706 -4.704 -4.369 9.073 9 C 13 0.0932 0.068 0.9933 0.9754 -0.2064 -0.0773 0.1998 0.9761 -0.0856 -0.0271 0.0016 0.0255 -3.642 0.215 3.428 -1.3 0.077 1.223 -1.215 0.072 1.143 10 C 13 0.0517 -0.049 0.9975 0.7458 0.6661 -0.006 -0.6642 0.7442 0.071 -0.0046 -0.0023 0.007 -2.473 -1.245 3.719 -0.882 -0.444 1.327 -0.825 -0.415 1.24 11 H 1 -0.176 0.9822 0.065 0.0633 -0.0546 0.9965 0.9824 0.1795 -0.0526 -0.0054 -0.0031 0.0085 -2.891 -1.63 4.521 -1.032 -0.582 1.613 -0.964 -0.544 1.508 12 H 1 0.8731 -0.4785 -0.0938 0.077 -0.0548 0.9955 0.4815 0.8764 0.011 -0.0153 -0.0014 0.0167 -8.147 -0.74 8.887 -2.907 -0.264 3.171 -2.718 -0.247 2.964 13 H 1 -0.0034 -0.1035 0.9946 0.8164 -0.5747 -0.057 0.5775 0.8118 0.0864 -0.0067 1.0E-4 0.0066 -3.558 0.061 3.498 -1.27 0.022 1.248 -1.187 0.02 1.167 14 H 1 0.072 -0.0232 0.9971 0.2372 0.9715 0.0055 0.9688 -0.2361 -0.0755 -0.0047 -0.0023 0.0069 -2.486 -1.202 3.688 -0.887 -0.429 1.316 -0.829 -0.401 1.23 15 H 1 0.9484 0.3101 -0.0657 0.0802 -0.0344 0.9962 -0.3067 0.9501 0.0575 -0.0056 -0.003 0.0086 -2.972 -1.626 4.597 -1.06 -0.58 1.64 -0.991 -0.542 1.533 16 H 1 0.833 -0.5441 -0.1001 0.0885 -0.0475 0.9949 0.5462 0.8376 -0.0086 -0.0152 -0.0014 0.0166 -8.127 -0.75 8.877 -2.9 -0.267 3.167 -2.711 -0.25 2.961 17 H 1 0.1091 0.0435 0.9931 0.881 -0.4669 -0.0764 0.4603 0.8832 -0.0893 -0.0067 2.0E-4 0.0065 -3.567 0.092 3.475 -1.273 0.033 1.24 -1.19 0.031 1.159 18 H 1 0.9959 -0.0625 -0.0654 0.0646 0.9974 0.0306 0.0633 -0.0347 0.9974 -0.1959 -0.1891 0.385 -7.554 -7.295 14.848 -2.695 -2.603 5.298 -2.52 -2.433 4.953 19 N 14 -0.5509 0.8324 0.0609 0.8328 0.553 -0.0248 0.0543 -0.0371 0.9978 -0.1964 -0.1899 0.3863 -7.574 -7.323 14.897 -2.703 -2.613 5.316 -2.526 -2.443 4.969 20 N 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0.99337 0.99908 1.00589 1.01003 1.01562 1.02882 1.03411 1.04282 1.05137 1.06754 1.07119 1.07660 1.07727 1.08157 1.10471 1.10724 1.11775 1.12019 1.12621 1.12941 1.14465 1.16079 1.16220 1.17195 1.19247 1.20474 1.21089 1.25149 1.26118 1.27157 1.28883 1.30373 1.30791 1.36502 1.36971 1.38790 1.41093 1.41839 1.42476 1.44040 1.44787 1.46088 1.47425 1.48127 1.49048 1.49812 1.50614 1.51617 1.53498 1.55022 1.56956 1.60107 1.60295 1.61177 1.62151 1.62287 1.63148 1.63448 1.64849 1.67872 1.68061 1.68697 1.69480 1.70910 1.71689 1.71957 1.73596 1.73975 1.75125 1.77498 1.79618 1.80948 1.82159 1.82582 1.83059 1.84253 1.85806 1.86235 1.87613 1.89245 1.90243 1.91296 1.91457 1.92720 1.94857 1.96510 1.97207 1.98590 2.00105 2.00948 2.01165 2.02235 2.03005 2.03395 2.04545 2.05864 2.08050 2.10439 2.11450 2.14851 2.17991 2.21908 2.25054 2.27239 2.27290 2.32283 2.35275 2.36499 2.37112 2.38527 2.39187 2.39968 2.40058 2.41568 2.45125 2.49929 2.50382 2.51038 2.52868 2.63510 2.63662 2.64062 2.64174 2.64698 2.65541 2.65576 2.66326 2.71943 2.72324 2.76881 2.78110 2.83818 2.86247 2.88709 2.93275 3.09866 3.10267 3.10470 3.11046 3.11976 3.12315 3.12619 3.44544 3.49746 3.50724 3.51746 3.57100 19.26081 1.11257639e+01 -3.02488905e+00 -1.19087459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 28.2789 -7.6885 -3.0269 29.4613 -297.1675 -143.6070 -147.6756 44.6722 15.4704 -3.3148 -101.0175 52.5431 48.4744 44.6722 15.4704 -3.3148 2672.1978 -282.7875 -144.5346 637.4678 -333.7249 -115.0395 621.3984 -86.8520 -34.1546 21.2202 -23712.0673 -3476.7029 -842.6177 2528.6670 949.7566 1418.4630 -94.5992 799.4168 -202.6868 -3918.0202 -3340.7555 -735.7549 -170.6784 180.6865 411.9830 0 -914.8409935 2.010873 0. 2.000076 6.421E-9 8.465E-6 -75.1040304,39.0644741,36.0395563,33.2126958,11.5018272,-2.464496 C01 [X(C13H8N2O3Re1)] 3.452924 -2.0990883 -0.6525498 0.000002798 -0.000001971 0.000005229 0.000000251 0.000005816 0.000010212 -0.000002169 -0.000003490 0.000008951 0.000005937 -0.000004319 0.000000574 -0.000005090 -0.000003982 -0.000002574 0.000004069 -0.000007363 0.000003182 -0.000008865 -0.000003840 0.000013235 0.000001207 0.000002238 0.000013184 0.000001727 0.000001913 0.000005991 -0.000000077 0.000000652 0.000001873 0.000000708 -0.000002252 0.000016003 0.000003180 -0.000003715 0.000012568 0.000001477 -0.000002216 0.000000645 0.000001759 -0.000000430 -0.000008672 -0.000000206 -0.000001126 0.000015611 0.000000078 -0.000001950 0.000016791 -0.000001702 0.000001023 0.000007704 -0.000000724 0.000002129 -0.000006670 -0.000004553 -0.000001402 -0.000002227 0.000005975 0.000005072 -0.000001140 -0.000006534 -0.000004158 -0.000006933 -0.000005656 0.000010187 -0.000004411 0.000020163 0.000001417 -0.000031266 -0.000007538 -0.000008102 -0.000005473 -0.000009307 0.000010273 -0.000018694 -0.000004286 0.000002732 -0.000012850 0.000007379 0.000006865 -0.000030844 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2788,.2462,.0337;-.8579,.3298,-.0681;-.2243,1.5523,-.0657;-.9974,2.738,.0359;-2.3757,2.6057,.1278;-3.0121,-.976,.0329;-2.4173,-2.2683,-.0774;-3.1972,-3.403,-.0784;-4.6071,-3.2799,.0286;-5.1391,-2.0024,.1292;-.2717,-.5851,-.1483;.8638,1.6047,-.1421;-.5401,3.7268,.0436;-3.0134,3.4881,.2052;-1.3345,-2.3537,-.1634;-2.7313,-4.3871,-.1621;-5.2639,-4.1491,.0342;-6.2176,-1.8564,.2116;-4.4019,-.8744,.137;-3.0232,1.4244,.132;-5.1898,1.1621,.2624;-5.399,1.3406,2.139;-7.0098,.6696,-.0308;-5.6092,2.9835,-.1192;-5.7179,1.5752,3.2525;-8.1191,.3245,-.2166;-5.8256,4.1143,-.3639;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 Gaussian 16 GINC-KIMIK2196 ASOLE Title Card Required AM64L-G16RevA.03 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas 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 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2788,.2462,.0337;-.8579,.3298,-.0681;-.2243,1.5523,-.0657;-.9974,2.738,.0359;-2.3757,2.6057,.1278;-3.0121,-.976,.0329;-2.4173,-2.2683,-.0774;-3.1972,-3.403,-.0784;-4.6071,-3.2799,.0286;-5.1391,-2.0024,.1292;-.2717,-.5851,-.1483;.8638,1.6047,-.1421;-.5401,3.7268,.0436;-3.0134,3.4881,.2052;-1.3345,-2.3537,-.1634;-2.7313,-4.3871,-.1621;-5.2639,-4.1491,.0342;-6.2176,-1.8564,.2116;-4.4019,-.8744,.137;-3.0232,1.4244,.132;-5.1898,1.1621,.2624;-5.399,1.3406,2.139;-7.0098,.6696,-.0308;-5.6092,2.9835,-.1192;-5.7179,1.5752,3.2525;-8.1191,.3245,-.2166;-5.8256,4.1143,-.3639;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 Title Card Required 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "re-bpy-3co-1vac-2e_M3.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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.427 1.4253 1.3971 1.3769 1.0896 1.4191 1.0921 1.3877 1.0895 1.0914 1.3472 1.4269 1.3974 1.3769 1.0895 1.4193 1.0921 1.3876 1.0895 1.0914 1.3476 2.1871 2.1863 1.8967 1.9082 1.9076 1.1818 1.1765 1.177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.2293 119.0853 116.6838 120.6703 119.4535 119.8762 119.424 120.065 120.511 117.7862 122.0177 120.1961 120.527 124.137 115.3359 124.2098 116.699 119.089 120.6849 119.428 119.8871 119.4187 120.068 120.5132 117.7882 122.0114 120.2003 120.4998 124.1483 115.3517 118.8701 115.4821 125.637 118.8965 115.5323 125.5685 75.5999 100.6083 95.4231 99.0351 95.2433 94.0747 94.8067 90.3423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0229 189.1529 177.8742 177.9028 165.5515 191.8976 188.062 180.1995 179.5663 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 179.7156 -0.2783 0.1958 -179.7981 -0.3722 -179.8309 179.1581 -0.3006 -0.0053 179.4278 -179.5609 -0.1277 -0.1517 179.8814 179.8422 -0.1248 -0.075 179.8867 179.8918 -0.1465 -179.8413 0.2793 0.1963 -179.6831 -0.2373 -179.6085 179.8776 0.5065 -179.6096 0.2807 -0.163 179.7273 179.452 0.5808 -0.0357 -178.907 0.1458 -179.9267 -179.744 0.1835 0.0627 -179.8755 -179.8644 0.1974 179.8782 -0.2758 -0.1825 179.6636 0.2609 179.0071 -179.8859 -1.1397 -0.4796 -97.1907 167.6228 -179.2633 84.0256 -11.1609 0.3216 99.0427 -165.2299 179.7114 -81.5674 14.16 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00267 0.00549 0.00646 0.00850 0.01247 0.01398 0.01449 0.01673 0.01730 0.01742 0.01921 0.02096 0.02118 0.02225 0.02232 0.02647 0.02673 0.02942 0.02948 0.03770 0.04521 0.04675 0.05796 0.06384 0.06678 0.08836 0.09391 0.09695 0.10349 0.10492 0.11263 0.11630 0.11860 0.11900 0.12037 0.12921 0.13017 0.14198 0.15546 0.15885 0.16586 0.17759 0.18493 0.19294 0.19935 0.20200 0.21106 0.22033 0.22925 0.24877 0.27781 0.28038 0.28524 0.32014 0.33609 0.35781 0.35784 0.35989 0.36037 0.36209 0.36462 0.36523 0.36551 0.37716 0.39205 0.41708 0.43845 0.45792 0.46121 0.46745 0.53831 0.54066 0.88628 0.91153 0.96332 Angle between quadratic step and forces= 56.04 degrees. 1 2 0.00011120 0.00000001 0.00000001 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 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 2.69672 2.69334 2.64009 2.60194 2.05904 2.68178 2.06373 2.62233 2.05879 2.06239 2.54580 2.69650 2.64073 2.60187 2.05891 2.68202 2.06373 2.62211 2.05878 2.06242 2.54652 4.13309 4.13150 3.58426 3.60591 3.60492 2.23319 2.22328 2.22424 2.16821 2.07843 2.03652 2.10609 2.08486 2.09223 2.08434 2.09553 2.10331 2.05576 2.12961 2.09782 2.10359 2.16660 2.01299 2.16787 2.03678 2.07850 2.10635 2.08441 2.09242 2.08425 2.09558 2.10335 2.05579 2.12950 2.09789 2.10312 2.16680 2.01327 2.07468 2.01554 2.19278 2.07513 2.01642 2.19158 1.31947 1.75595 1.66545 1.72849 1.66231 1.64191 1.65469 1.57677 2.98178 2.98491 3.30134 3.10449 3.10499 2.88942 3.34925 3.28230 3.14507 3.13402 3.13663 -0.00486 0.00342 -3.13807 -0.00650 -3.13864 3.12690 -0.00525 -0.00009 3.13161 -3.13393 -0.00223 -0.00265 3.13952 3.13884 -0.00218 -0.00131 3.13962 3.13970 -0.00256 -3.13882 0.00488 0.00343 -3.13606 -0.00414 -3.13476 3.13946 0.00884 -3.13478 0.00490 -0.00284 3.13683 3.13203 0.01014 -0.00062 -3.12252 0.00255 -3.14031 -3.13712 0.00320 0.00109 -3.13942 -3.13923 0.00344 3.13947 -0.00481 -0.00318 3.13572 0.00455 3.12426 -3.13960 -0.01989 -0.00837 -1.69630 2.92557 -3.12873 1.46652 -0.19480 0.00561 1.72862 -2.88381 3.13656 -1.42362 0.24714 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00001 -0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00002 -0.00008 0.00001 0.00011 0.00000 -0.00006 0.00001 0.00003 0.00000 0.00010 -0.00008 -0.00007 0.00003 -0.00007 -0.00010 -0.00015 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00006 0.00001 0.00005 -0.00009 -0.00010 -0.00007 -0.00008 0.00008 0.00008 0.00006 0.00006 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00006 0.00005 -0.00008 -0.00004 -0.00007 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00008 0.00002 -0.00011 -0.00008 0.00002 -0.00011 0.00007 0.00014 0.00013 0.00002 0.00009 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00001 -0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00002 -0.00008 0.00001 0.00011 0.00000 -0.00006 0.00001 0.00003 0.00000 0.00010 -0.00008 -0.00007 0.00003 -0.00007 -0.00010 -0.00015 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00006 0.00001 0.00005 -0.00009 -0.00010 -0.00007 -0.00008 0.00008 0.00008 0.00006 0.00006 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00006 0.00005 -0.00008 -0.00004 -0.00007 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00008 0.00002 -0.00011 -0.00008 0.00002 -0.00011 0.00007 0.00014 0.00013 0.00002 0.00009 0.00009 2.69671 2.69334 2.64009 2.60194 2.05904 2.68177 2.06374 2.62235 2.05879 2.06239 2.54578 2.69648 2.64074 2.60186 2.05891 2.68202 2.06373 2.62211 2.05878 2.06242 2.54652 4.13305 4.13152 3.58427 3.60587 3.60492 2.23318 2.22329 2.22424 2.16823 2.07841 2.03652 2.10610 2.08485 2.09223 2.08434 2.09552 2.10332 2.05575 2.12962 2.09781 2.10359 2.16659 2.01300 2.16788 2.03678 2.07849 2.10636 2.08439 2.09243 2.08424 2.09558 2.10336 2.05580 2.12951 2.09788 2.10313 2.16680 2.01326 2.07467 2.01555 2.19277 2.07515 2.01641 2.19158 1.31947 1.75600 1.66547 1.72841 1.66231 1.64203 1.65469 1.57671 2.98179 2.98494 3.30134 3.10459 3.10491 2.88935 3.34928 3.28223 3.14498 3.13387 3.13662 -0.00488 0.00341 -3.13809 -0.00651 -3.13867 3.12689 -0.00527 -0.00009 3.13157 -3.13393 -0.00228 -0.00264 3.13953 3.13886 -0.00216 -0.00131 3.13960 3.13971 -0.00257 -3.13883 0.00486 0.00343 -3.13606 -0.00413 -3.13470 3.13946 0.00889 -3.13487 0.00480 -0.00291 3.13675 3.13211 0.01022 -0.00056 -3.12245 0.00256 -3.14032 -3.13709 0.00321 0.00113 -3.13940 -3.13917 0.00349 3.13939 -0.00486 -0.00325 3.13569 0.00455 3.12426 -3.13958 -0.01987 -0.00845 -1.69628 2.92546 -3.12881 1.46654 -0.19490 0.00568 1.72876 -2.88367 3.13658 -1.42353 0.24723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000654 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.517794e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.427 1.4253 1.3971 1.3769 1.0896 1.4191 1.0921 1.3877 1.0895 1.0914 1.3472 1.4269 1.3974 1.3769 1.0895 1.4193 1.0921 1.3876 1.0895 1.0914 1.3476 2.1871 2.1863 1.8967 1.9082 1.9076 1.1818 1.1765 1.177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.2293 119.0853 116.6838 120.6703 119.4535 119.8762 119.424 120.065 120.511 117.7862 122.0177 120.1961 120.527 124.137 115.3359 124.2098 116.699 119.089 120.6849 119.428 119.8871 119.4187 120.068 120.5132 117.7882 122.0114 120.2003 120.4998 124.1483 115.3517 118.8701 115.4821 125.637 118.8965 115.5323 125.5685 75.5999 100.6083 95.4231 99.0351 95.2433 94.0747 94.8067 90.3423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.8432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0229 189.1529 177.8742 177.9028 165.5515 191.8976 188.062 180.1995 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 179.7156 -0.2783 0.1958 -179.7981 -0.3722 -179.8309 179.1581 -0.3006 -0.0053 179.4278 -179.5609 -0.1277 -0.1517 179.8814 179.8422 -0.1248 -0.075 179.8867 179.8918 -0.1465 -179.8413 0.2793 0.1963 -179.6831 -0.2373 -179.6085 179.8776 0.5065 -179.6096 0.2807 -0.163 179.7273 179.452 0.5808 -0.0357 -178.907 0.1458 -179.9267 -179.744 0.1835 0.0627 -179.8755 -179.8644 0.1974 179.8782 -0.2758 -0.1825 179.6636 0.2609 179.0071 -179.8859 -1.1397 -0.4796 -97.1907 167.6228 -179.2633 84.0256 -11.1609 0.3216 99.0427 -165.2299 179.7114 -81.5674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0758319789 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.427042 0.000000 2.436562 1.376890 0.000000 2.802013 2.414467 1.419137 0.000000 2.363409 2.742607 2.403265 1.387679 0.000000 1.425252 2.521101 3.764779 4.225243 3.639036 0.000000 2.520770 3.030234 4.405279 5.205039 4.878552 1.426925 0.000000 3.764629 4.405286 5.778679 6.524121 6.068116 2.436603 1.376852 0.000000 4.225426 5.205403 6.524408 7.017507 6.295217 2.802178 2.414480 1.419264 0.000000 3.639575 4.879271 6.068703 6.295548 5.373188 2.363706 2.742592 2.403300 1.387562 0.000000 2.180095 1.089598 2.139552 3.406461 3.832072 2.774054 2.727966 4.062496 5.107720 5.077166 0.000000 3.428238 2.143617 1.092081 2.186385 3.401396 4.659758 5.076464 6.447734 7.336195 7.008591 2.466762 0.000000 3.890776 3.413659 2.200069 1.089463 2.152525 5.312923 6.283344 7.609821 8.101547 7.347253 4.324579 2.551261 0.000000 3.328466 3.833427 3.405783 2.157609 1.091370 4.467352 5.794055 6.899321 6.955330 5.888080 4.922665 4.324374 2.489995 0.000000 2.773089 2.727219 4.061904 5.106776 5.075920 2.179657 1.089529 2.139578 3.406511 3.831981 2.063428 4.527965 6.135719 6.089387 0.000000 4.659466 5.076241 6.447554 7.335752 7.007890 3.428241 2.143613 1.092078 2.186522 3.401417 4.528239 6.987668 8.407134 7.888786 2.466919 0.000000 5.313119 6.283657 7.610083 8.101570 7.346989 3.890941 3.413630 2.200114 1.089458 2.152460 6.136553 8.407532 9.183934 7.963694 4.324619 2.551321 0.000000 4.468344 5.795172 6.900366 6.956247 5.888741 3.328986 3.833442 3.405674 2.157230 1.091386 6.090900 7.889898 7.964540 6.231362 4.922605 4.324178 2.489506 0.000000 2.402881 3.748650 4.835515 4.964908 4.027006 1.397415 2.434692 2.809180 2.416702 1.347561 4.150157 5.826826 6.007778 4.578601 3.418696 3.901256 3.387834 2.065546 0.000000 1.397077 2.434456 2.808765 2.416346 1.347181 2.402397 3.747910 4.835053 4.964837 4.027369 3.418679 3.900844 3.387458 2.065022 4.148811 5.826233 6.007814 4.579692 2.680504 0.000000 3.060188 4.423476 4.991567 4.484512 3.165636 3.060421 4.423757 4.992599 4.486133 3.167641 5.235354 6.083230 5.314624 3.185949 5.234968 6.084227 5.316591 3.189026 2.187135 2.186297 0.000000 3.919909 5.149241 5.628784 5.074454 3.845252 3.936961 5.179519 5.680325 5.140998 3.909234 5.935466 6.670577 5.804654 3.747351 5.955580 6.724471 5.880925 3.821703 3.147768 3.111241 1.896709 0.000000 4.750379 6.161470 6.842798 6.358625 5.024827 4.323681 5.452096 5.578955 4.623407 3.265708 6.855008 7.929797 7.156077 4.896027 6.431763 6.625273 5.125718 2.658422 3.035374 4.060735 1.908164 2.784410 0.000000 4.313628 5.442359 5.572056 4.620884 3.264804 4.737646 6.145837 6.826877 6.344793 5.014132 6.420637 6.618245 5.125842 2.664208 6.838146 7.912649 7.142605 4.889163 4.050468 3.030060 1.907641 2.800531 2.706229 0.000000 4.894295 6.016367 6.417981 5.829379 4.689979 4.918913 6.062575 6.498505 5.932885 4.784204 6.774486 7.405634 6.460356 4.501061 6.805761 7.491888 6.582640 4.612175 4.175956 4.125755 3.064386 1.181753 3.642654 3.655622 0.000000 5.846182 7.262769 7.991142 7.523813 6.189473 5.275906 6.265199 6.175611 5.038476 3.796598 7.900268 9.074029 8.311743 6.021212 7.294257 7.157572 5.313023 2.924960 3.921726 5.224921 3.084165 3.739069 1.176507 3.657839 4.400576 0.000000 5.263028 6.251988 6.166567 5.036356 3.797226 5.829545 7.241255 7.968613 7.504189 6.174763 7.278482 7.148069 5.315259 2.936746 7.876824 9.049250 8.292010 6.011114 5.211939 3.915967 3.084149 3.760329 3.657736 1.177015 4.420075 4.432236 0.000000 0.3971498 0.3164899 0.2040156 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. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -914.840993488022 -914.840993488 1 2.0109 8.550497854913e+02 -5.008970576865e+03 1.798581421815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684106849 LenY= 2683988072 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 2.0109 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 75. 8278 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.18D-14 1.19D-09 XBig12= 1.36D+03 1.40D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.18D-14 1.19D-09 XBig12= 3.52D+02 3.84D+00. 81 vectors produced by pass 2 Test12= 4.18D-14 1.19D-09 XBig12= 1.35D+01 5.90D-01. 81 vectors produced by pass 3 Test12= 4.18D-14 1.19D-09 XBig12= 2.47D-01 7.32D-02. 81 vectors produced by pass 4 Test12= 4.18D-14 1.19D-09 XBig12= 2.77D-03 8.94D-03. 81 vectors produced by pass 5 Test12= 4.18D-14 1.19D-09 XBig12= 2.75D-05 6.66D-04. 80 vectors produced by pass 6 Test12= 4.18D-14 1.19D-09 XBig12= 1.87D-07 5.21D-05. 49 vectors produced by pass 7 Test12= 4.18D-14 1.19D-09 XBig12= 7.90D-10 3.30D-06. 4 vectors produced by pass 8 Test12= 4.18D-14 1.19D-09 XBig12= 2.99D-12 1.97D-07. 3 vectors produced by pass 9 Test12= 4.18D-14 1.19D-09 XBig12= 1.42D-14 1.19D-08. 1 vectors produced by pass 10 Test12= 4.18D-14 1.19D-09 XBig12= 9.15D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 623 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.704 67.579 483.215 -13.640 8.616 197.763 482.067 90.093 578.620 -10.669 6.424 279.365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00928 0.00219 0.00058 0.02158 -0.00999 0.00963 0.00196 0.00086 0.02143 -0.00975 -0.00098 -0.00089 -0.00292 0.00024 -0.00096 -0.00092 -0.00291 0.00023 0.02909 0.02912 5.21395 1.23333 0.32444 12.12759 -5.61258 5.41515 1.10274 0.48360 12.04653 -5.47907 -2.19803 -1.98929 -6.51940 0.52875 -2.15514 -2.05898 -6.49359 0.50794 4.69914 4.70374 1.86047 0.44008 0.11577 4.32743 -2.00271 1.93226 0.39349 0.17256 4.29850 -1.95507 -0.78431 -0.70983 -2.32629 0.18867 -0.76901 -0.73470 -2.31707 0.18125 1.67677 1.67841 1.73919 0.41139 0.10822 4.04533 -1.87216 1.80630 0.36783 0.16131 4.01829 -1.82762 -0.73318 -0.66355 -2.17464 0.17637 -0.71888 -0.68680 -2.16603 0.16943 1.56746 1.56900 0.7779 -0.6218 -0.0912 0.6228 0.7821 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