Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 26-Feb-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 62 62 396 (5D, 7F) 6-311G(d,p) 90 90 C1[X(C13H15O4)] C1[X(C13H15O4)] RM062X 6-311G(d,p) FTS #p opt=(addred,ts,noeigen,maxstep=10,recalc=15,gdiis) freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 220.13670000000002 1 1 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Downloads/O-Acyloxocarbenium-20240226T223143Z-001/O-Acyloxocarbenium/TS4_ortho.log chk=TS4_ortho.chk #p opt=(addred,ts,noeigen,maxstep=10,recalc=15,gdiis) freq 6-311g(d,p) 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=15/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=15/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=2,72=9,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=15/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 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 28 29 30 31 32 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 1 1 12 1 1 16 1 1 1 1 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 1 1 1 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3733 1.4105 1.43 1.4101 1.083 1.4009 1.1144 1.3897 1.0822 1.4076 1.505 2.3874 1.0838 1.5599 1.091 1.093 1.4292 1.5173 1.5165 1.4115 1.4718 1.1001 1.0951 1.2962 1.0835 1.4317 1.1762 1.0903 1.0903 1.0904 1.43 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 120.6464 119.9287 119.4204 119.7071 121.8723 118.3886 120.1892 115.6365 124.1718 119.9714 120.9514 119.0685 119.9356 118.523 121.1584 119.4804 101.3943 119.4851 92.0748 120.1311 86.017 112.4317 109.379 111.6408 106.4887 108.771 107.9043 113.2106 108.9217 110.5609 108.8946 106.3055 108.8416 118.5429 114.1336 108.9397 112.6198 103.7368 109.8165 106.974 101.2538 95.7301 90.1648 121.2008 120.8009 114.9136 119.9065 113.8983 129.6543 116.3303 110.158 108.101 110.5171 109.1984 109.3964 109.4428 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 27 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 31 -3.1634 178.9292 177.618 -0.2894 2.9013 -96.0941 172.0404 -177.8761 83.1284 -8.7371 -0.7718 180.0 1.8586 -178.6873 179.8386 -0.7073 -0.2866 178.6267 -179.6918 -0.7785 0.0295 173.0092 -178.9042 -5.9245 -1.3021 103.0318 -170.37 -174.093 -69.7591 16.8391 -94.2435 23.8367 143.1877 78.6467 -163.2731 -43.9222 90.5731 -146.004 -30.9384 -30.0674 93.3554 -151.5789 -150.1338 -26.7109 88.3547 34.7089 -86.588 153.8601 -85.0642 153.6389 34.087 158.8816 37.5846 -81.9672 -73.3846 47.9275 165.0423 77.2403 -98.6279 -46.6555 137.4763 -162.1451 21.9867 53.5015 -65.7425 174.5061 176.7513 57.5073 -62.2441 -66.0986 174.6574 54.906 -15.3375 -130.7315 110.7563 80.5196 -23.3389 177.5292 -161.0785 95.063 -64.069 -47.0282 -150.8868 49.9813 -83.337 23.5255 -176.1911 12.7597 -170.7888 78.5787 -161.4213 -41.4213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 413 A 396 A 664 413 1294.0066928087 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.87D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. saddle point Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00535 0.00256 0.00313 0.00342 0.00589 0.00709 0.01158 0.01311 0.01566 0.01733 0.01970 0.01993 0.02179 0.02296 0.02424 0.02613 0.02664 0.02877 0.02985 0.03330 0.03492 0.04164 0.04276 0.04382 0.04417 0.04507 0.05095 0.05725 0.06245 0.06713 0.07293 0.07914 0.08584 0.08630 0.08864 0.09640 0.09743 0.10282 0.10901 0.10932 0.11211 0.11940 0.12211 0.12548 0.12730 0.13397 0.14000 0.14813 0.15419 0.17299 0.18471 0.18894 0.19103 0.19507 0.20349 0.21910 0.23600 0.24508 0.26893 0.27845 0.28464 0.28991 0.29748 0.32044 0.32570 0.33303 0.33845 0.34003 0.34040 0.34209 0.34660 0.34820 0.34969 0.35000 0.35415 0.35441 0.36168 0.36263 0.36319 0.36574 0.36745 0.37832 0.39730 0.40184 0.46084 0.47002 0.50001 0.53242 0.57757 1.05857 R12 D80 D77 D83 D86 1 0.73342 0.23479 0.23244 0.20081 -0.18609 D73 D74 A41 D75 D30 1 2 0.00017099 0.00000004 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63684 2.66135 2.53559 2.63200 2.04347 2.63079 2.04828 2.63069 2.04763 2.64586 2.84564 4.76466 2.05045 2.94757 2.06212 2.06597 2.70243 2.86629 2.86643 2.65545 2.76453 2.08973 2.07012 2.41509 2.05701 2.76960 2.21042 2.06086 2.06029 2.05999 2.69539 2.06524 2.05451 2.06489 2.08921 2.17919 2.01466 2.07538 2.11578 2.09160 2.12363 2.07323 2.08628 2.08992 2.10153 2.09156 2.08133 2.08742 2.10864 2.10621 1.75293 2.05453 1.55845 2.11757 1.49501 1.97318 1.90626 1.94785 1.85267 1.89815 1.88121 1.97830 1.91241 1.92984 1.89196 1.85590 1.89282 2.07152 2.00657 1.90106 1.97128 1.79103 1.91928 1.86011 1.74681 1.64046 1.55304 2.12442 2.11380 2.01319 2.09148 1.97351 2.29401 2.01405 1.92081 1.88432 1.93118 1.90470 1.91170 1.91075 2.06127 1.93464 1.84529 1.93315 1.91424 1.92025 1.91492 -0.04187 3.13087 3.11804 0.00759 0.02682 -1.63878 3.06381 -3.13141 1.48617 -0.09443 -0.02214 3.13707 0.03135 -3.11915 -3.14095 -0.00826 -0.00461 3.11695 -3.13724 -0.01568 -0.01119 3.01584 -3.13286 -0.10583 0.00007 1.77559 -3.03310 -3.02553 -1.25001 0.22449 -1.57923 0.47919 2.55748 1.44596 -2.77880 -0.70050 1.61176 -2.52098 -0.50793 -0.50185 1.64860 -2.62154 -2.62231 -0.47187 1.54118 0.58533 -1.53043 2.66732 -1.50414 2.66328 0.57785 2.75912 0.64336 -1.44207 -1.28626 0.84097 2.87303 1.33100 -1.74542 -0.83609 2.37068 -2.84416 0.36261 0.93556 -1.14174 3.05077 3.09006 1.01276 -1.07791 -1.16164 3.04425 0.95357 -0.27418 -2.27223 1.94787 1.38848 -0.37659 3.04566 -2.83369 1.68443 -1.17651 -0.85967 -2.62474 0.79751 -1.47385 0.34910 -3.05801 0.27901 -2.91666 1.07535 -3.13460 -1.06134 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 0.00002 -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 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0.00000 0.00003 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00004 0.00005 -0.00006 0.00002 0.00004 0.00038 0.00040 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00006 -0.00000 -0.00002 0.00005 -0.00004 -0.00004 0.00007 -0.00002 -0.00003 0.00011 0.00012 0.00012 0.00009 0.00010 0.00010 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 -0.00008 -0.00006 -0.00006 0.00001 0.00004 -0.00000 -0.00014 -0.00021 -0.00015 -0.00023 -0.00013 -0.00020 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00009 -0.00009 -0.00009 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00003 -0.00004 -0.00002 0.00001 -0.00006 -0.00012 -0.00014 -0.00008 0.00021 0.00027 -0.00023 -0.00024 -0.00025 2.63685 2.66135 2.53559 2.63201 2.04348 2.63078 2.04828 2.63069 2.04763 2.64585 2.84564 4.76478 2.05045 2.94757 2.06212 2.06597 2.70243 2.86628 2.86642 2.65545 2.76452 2.08973 2.07012 2.41508 2.05701 2.76962 2.21042 2.06086 2.06029 2.05999 2.69539 2.06524 2.05451 2.06489 2.08920 2.17922 2.01464 2.07538 2.11581 2.09158 2.12364 2.07323 2.08628 2.08992 2.10153 2.09156 2.08133 2.08743 2.10862 2.10623 1.75287 2.05453 1.55841 2.11756 1.49503 1.97318 1.90627 1.94783 1.85267 1.89816 1.88123 1.97831 1.91245 1.92984 1.89192 1.85591 1.89280 2.07151 2.00658 1.90107 1.97128 1.79103 1.91928 1.86009 1.74682 1.64044 1.55301 2.12443 2.11379 2.01321 2.09146 1.97350 2.29401 2.01406 1.92080 1.88433 1.93118 1.90470 1.91170 1.91075 2.06130 1.93462 1.84528 1.93317 1.91424 1.92026 1.91491 -0.04186 3.13086 3.11807 0.00760 0.02678 -1.63874 3.06386 -3.13147 1.48619 -0.09439 -0.02175 3.13747 0.03136 -3.11915 -3.14092 -0.00825 -0.00461 3.11692 -3.13722 -0.01569 -0.01122 3.01578 -3.13286 -0.10585 0.00012 1.77554 -3.03315 -3.02546 -1.25003 0.22446 -1.57912 0.47931 2.55761 1.44606 -2.77870 -0.70040 1.61176 -2.52097 -0.50791 -0.50185 1.64860 -2.62152 -2.62231 -0.47186 1.54120 0.58528 -1.53047 2.66729 -1.50420 2.66324 0.57781 2.75905 0.64330 -1.44213 -1.28624 0.84100 2.87303 1.33086 -1.74563 -0.83624 2.37046 -2.84429 0.36241 0.93551 -1.14179 3.05072 3.09003 1.01273 -1.07795 -1.16173 3.04416 0.95348 -0.27416 -2.27222 1.94789 1.38847 -0.37657 3.04561 -2.83369 1.68446 -1.17654 -0.85969 -2.62473 0.79746 -1.47397 0.34897 -3.05808 0.27922 -2.91639 1.07512 -3.13484 -1.06159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000977 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.993363e-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 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3954 1.4083 1.3418 1.3928 1.0814 1.3922 1.0839 1.3921 1.0836 1.4001 1.5058 2.5213 1.0851 1.5598 1.0912 1.0933 1.4301 1.5168 1.5169 1.4052 1.4629 1.1058 1.0955 1.278 1.0885 1.4656 1.1697 1.0906 1.0903 1.0901 1.4263 1.0929 1.0872 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 119.7029 124.8581 115.4313 118.9106 121.2255 119.8399 121.6752 118.7876 119.5352 119.7439 120.4088 119.8374 119.2512 119.6002 120.8163 120.6771 100.4356 117.7157 89.2928 121.3277 85.658 113.055 109.2207 111.6037 106.1501 108.7562 107.7857 113.3483 109.5728 110.5715 108.4013 106.3353 108.4509 118.6893 114.9683 108.9227 112.9461 102.6185 109.9668 106.5765 100.0851 93.9917 88.9827 121.7202 121.1117 115.3475 119.8331 113.0738 131.4368 115.3965 110.0541 107.9638 110.6485 109.1315 109.5324 109.4779 118.102 110.8467 105.7271 110.7611 109.678 110.0223 109.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 -2.399 179.3856 178.6504 0.435 1.5367 -93.8953 175.5433 -179.4168 85.1513 -5.4102 -1.2684 179.7409 1.796 -178.7139 -179.9633 -0.4733 -0.2641 178.5878 -179.7504 -0.8985 -0.641 172.7949 -179.4995 -6.0636 0.0039 101.7337 -173.7839 -173.35 -71.6203 12.8621 -90.4834 27.4555 146.5331 82.8476 -159.2135 -40.1359 92.3471 -144.4413 -29.1021 -28.7537 94.4579 -150.2029 -150.2475 -27.0359 88.3033 33.5371 -87.6872 152.8262 -86.1809 152.5947 33.1082 158.0862 36.8618 -82.6247 -73.697 48.1838 164.6124 76.2605 -100.0052 -47.9043 135.8301 -162.9584 20.7759 53.6039 -65.4166 174.7965 177.0476 58.0271 -61.7598 -66.557 174.4225 54.6356 -15.7093 -130.1894 111.6045 79.5541 -21.577 174.5036 -162.3585 96.5105 -67.409 -49.2554 -150.3864 45.6942 -84.4453 20.0022 -175.2109 15.9861 -167.1123 61.6128 -179.5993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373348 0.000000 2.407039 1.410097 0.000000 2.795461 2.436712 1.400896 0.000000 2.434124 2.804282 2.416411 1.389730 0.000000 1.410540 2.418801 2.791983 2.421747 1.407551 0.000000 3.822177 4.303271 3.780590 2.488724 1.504976 2.537367 0.000000 4.511473 5.020437 4.561793 3.386645 2.547547 3.293399 1.559932 0.000000 4.412468 4.647316 4.127253 3.196816 2.816498 3.531662 2.496661 1.429201 0.000000 3.571791 3.826720 3.656759 3.168986 2.824332 3.039319 3.156897 2.441855 1.411475 0.000000 3.003352 3.758803 4.042251 3.636456 2.815035 2.387446 3.223344 2.719722 2.420141 1.471767 0.000000 3.787823 4.757398 5.006203 4.353027 3.232365 2.828090 3.132744 2.472258 2.768809 2.413072 1.296238 0.000000 4.629403 5.471403 5.385506 4.399547 3.264164 3.399197 2.504139 1.517319 2.397780 2.818993 2.362310 1.431685 0.000000 2.151665 1.082994 2.147881 3.405202 3.886741 3.412961 5.385000 6.055156 5.574091 4.633320 4.569367 5.634431 6.460359 0.000000 3.877599 3.423315 2.166336 1.082174 2.136313 3.397499 2.663426 3.487046 3.281789 3.623550 4.357449 4.984979 4.760758 4.303351 0.000000 4.561525 4.790142 3.976248 2.579754 2.131870 3.408788 1.091001 2.142371 2.915829 3.812810 4.172098 4.159736 3.379733 5.845831 2.311205 0.000000 4.148147 4.862849 4.537559 3.335151 2.161713 2.769566 1.093043 2.173814 3.384934 3.965947 3.675705 3.255138 2.560204 5.935684 3.594833 1.765855 0.000000 5.980030 6.396274 5.746563 4.460934 3.822235 4.738437 2.528789 1.516495 2.357836 3.679790 4.148654 3.747328 2.467437 7.433189 4.227759 2.533891 2.941229 0.000000 4.397576 4.600569 4.511942 4.178874 3.922332 4.024189 4.182724 3.220773 2.051935 1.100096 2.035989 2.891717 3.384002 5.259828 4.567387 4.802203 4.958272 4.240527 0.000000 3.113307 3.011787 2.752928 2.570804 2.665637 2.930308 3.421009 3.134617 2.092986 1.095125 2.111446 3.257239 3.734837 3.745626 3.094294 3.941179 4.323694 4.371818 1.764349 0.000000 5.604419 6.547343 6.502180 5.474422 4.275488 4.339549 3.330510 2.442034 3.451133 3.948804 3.386829 2.219688 1.176209 7.534681 5.788485 4.109899 3.068417 2.841546 4.383110 4.900559 0.000000 6.386272 6.918629 6.312243 4.968333 4.182019 5.045223 2.712284 2.151315 3.315540 4.544583 4.764497 4.147828 2.755696 7.987650 4.750197 2.663784 2.730289 1.090319 5.178554 5.225940 2.777828 0.000000 6.236017 6.428981 5.565911 4.263585 3.954673 5.093430 2.781804 2.125085 2.553458 3.952479 4.704953 4.550272 3.405875 7.439698 3.779757 2.382099 3.405766 1.090317 4.528847 4.433261 3.911909 1.777479 0.000000 6.626675 7.069819 6.489539 5.291536 4.659924 5.435641 3.482959 2.155879 2.628573 3.878160 4.377936 3.909026 2.669198 8.068943 5.092511 3.597587 3.866573 1.090390 4.166508 4.716566 2.846506 1.779719 1.780227 0.000000 2.764172 3.581924 4.210773 4.145783 3.434283 2.624637 4.125196 3.791603 3.420503 2.230053 1.083489 2.009338 3.320088 4.199027 5.002532 5.087950 4.502046 5.231424 2.524353 2.538514 4.226746 5.821867 5.773078 5.436906 0.000000 2.160821 3.388939 3.867517 3.398764 2.165036 1.083804 2.771431 3.427845 3.966942 3.565972 2.552463 2.510470 3.109364 4.299486 4.287483 3.765946 2.603367 4.818849 4.472079 3.729576 3.828385 4.953362 5.366905 5.465151 2.763359 0.000000 1.430000 2.427063 3.718684 4.225181 3.738313 2.452784 4.989430 5.564150 5.509381 4.509516 3.607175 4.253152 5.343423 2.677803 5.307310 5.831860 5.122406 7.065831 5.153544 4.178822 6.178528 7.416410 7.452665 7.626091 2.986623 2.668729 0.000000 2.335595 2.597389 4.005141 4.899330 4.765194 3.660612 6.149960 6.729767 6.471092 5.356912 4.675725 5.505719 6.631547 2.228254 5.949768 6.890337 6.396331 8.229359 5.880339 4.810054 7.525506 8.660693 8.511634 8.780629 3.935645 4.058120 1.430000 0.000000 2.724319 2.761843 4.102626 5.072332 5.046238 4.032498 6.422126 6.793850 6.325405 5.083218 4.535603 5.513957 6.709499 2.261364 6.084637 7.163929 6.798937 8.289549 5.432918 4.497023 7.654381 8.836941 8.550478 8.742495 3.699191 4.520223 2.051796 1.070000 0.000000 3.246296 3.632916 5.033502 5.895015 5.664664 4.465355 6.994715 7.588840 7.412039 6.288886 5.467093 6.172165 7.351008 3.217318 6.953078 7.773768 7.124983 9.094792 6.773071 5.817243 8.154315 9.465675 9.439101 9.633842 4.651818 4.671621 2.051796 1.070000 1.747303 0.000000 2.433325 2.240219 3.546282 4.593260 4.697540 3.806525 6.159073 6.914452 6.652967 5.649876 5.168535 6.045714 7.027398 1.656793 5.586362 6.761491 6.457002 8.367567 6.269720 4.955477 7.974591 8.790077 8.529418 9.010802 4.585283 4.371120 2.051796 1.070000 1.747303 1.747303 0.000000 3.383499 2.142437 1.114400 2.226685 3.453077 3.904102 4.710375 5.438574 4.853990 4.415046 4.992751 6.025347 6.374939 2.407753 2.583439 4.731473 5.523880 6.502420 5.142768 3.403273 7.508784 7.120794 6.173335 7.224350 5.120187 4.978755 4.568448 4.565306 4.557315 5.575775 3.951075 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9538182 0.3584909 0.3080708 -19.77430 -19.69033 -19.68406 -19.67761 -10.74408 -10.74166 -10.66588 -10.65154 -10.64702 -10.59883 -10.59047 -10.58891 -10.58480 -10.57954 -10.56983 -10.56968 -10.55210 -1.33944 -1.24936 -1.22153 -1.19680 -1.00573 -0.96892 -0.92177 -0.88786 -0.88117 -0.84544 -0.81597 -0.80241 -0.77653 -0.72850 -0.69811 -0.69253 -0.66280 -0.64768 -0.64264 -0.62191 -0.59923 -0.58715 -0.58173 -0.57096 -0.56606 -0.55816 -0.54877 -0.53432 -0.52484 -0.51844 -0.50425 -0.49507 -0.47999 -0.47655 -0.47375 -0.46530 -0.46283 -0.45100 -0.43944 -0.41799 -0.41686 -0.40411 -0.38112 -0.34181 -0.32033 -0.11017 -0.02648 0.00111 0.00845 0.05685 0.06668 0.07739 0.09013 0.09528 0.10012 0.11001 0.12047 0.12548 0.12955 0.13916 0.14201 0.14905 0.16215 0.16452 0.16781 0.17002 0.17091 0.19044 0.19593 0.20766 0.22392 0.23437 0.24992 0.25606 0.27399 0.28505 0.29766 0.31342 0.31694 0.32915 0.33369 0.34149 0.34731 0.36136 0.36890 0.37214 0.38842 0.39445 0.40543 0.41395 0.42725 0.43573 0.44523 0.44980 0.45660 0.47312 0.47460 0.48034 0.48284 0.49531 0.51551 0.51790 0.52920 0.53085 0.53460 0.54701 0.55463 0.55809 0.57616 0.58571 0.58921 0.59842 0.60818 0.61158 0.61728 0.62006 0.62292 0.63216 0.63467 0.64365 0.64520 0.65273 0.65517 0.66071 0.67498 0.67660 0.67896 0.68969 0.70716 0.71227 0.72370 0.74027 0.74695 0.77468 0.79052 0.79765 0.80417 0.80810 0.83395 0.84085 0.85899 0.87844 0.89615 0.90985 0.91750 0.94170 0.94638 0.94946 0.97326 0.99411 1.00600 1.01143 1.01557 1.02804 1.05784 1.06529 1.10088 1.10497 1.11323 1.12320 1.13217 1.13476 1.16615 1.17588 1.20371 1.21401 1.23421 1.24086 1.25640 1.27958 1.28142 1.30202 1.34319 1.36513 1.37058 1.39520 1.40271 1.41461 1.43203 1.43515 1.45851 1.47215 1.47965 1.48633 1.49749 1.50502 1.51305 1.52617 1.53547 1.53944 1.54513 1.55915 1.57120 1.57477 1.58413 1.58941 1.60011 1.60739 1.61825 1.62274 1.63114 1.63173 1.63787 1.65185 1.65586 1.66427 1.67084 1.67886 1.69113 1.71540 1.72103 1.73375 1.74121 1.74910 1.76714 1.76882 1.78689 1.79833 1.80469 1.83290 1.83555 1.84882 1.87366 1.88148 1.89670 1.90743 1.91632 1.92801 1.93070 1.94003 1.95211 1.96601 1.97447 1.98339 1.98914 2.01096 2.02512 2.04551 2.05548 2.06602 2.08524 2.11159 2.13782 2.15448 2.16996 2.18770 2.19588 2.20361 2.23630 2.24689 2.27129 2.30347 2.32111 2.34779 2.35017 2.37088 2.39122 2.39840 2.40600 2.42234 2.44274 2.44803 2.46354 2.49133 2.49713 2.50372 2.53332 2.55654 2.56147 2.56891 2.58112 2.58586 2.59570 2.60401 2.61192 2.63490 2.64247 2.65580 2.66445 2.66986 2.68711 2.72313 2.74274 2.76305 2.76731 2.77234 2.79178 2.79876 2.80802 2.81567 2.82660 2.85484 2.86644 2.87276 2.87676 2.88622 2.90307 2.91818 2.95361 2.96521 2.98009 2.99184 3.03006 3.03719 3.04461 3.06834 3.07586 3.10428 3.12317 3.14479 3.16826 3.20472 3.22484 3.23989 3.24896 3.27369 3.31881 3.35564 3.36571 3.37278 3.39124 3.43498 3.47211 3.48911 3.53827 3.56124 3.58865 3.64691 3.65828 3.74780 3.79912 3.82041 3.83769 3.85208 3.85848 3.87360 3.90959 3.96264 4.00601 4.05583 4.06013 4.08644 4.12522 4.14682 4.16805 4.17869 4.19966 4.33820 4.36049 4.81461 4.95265 5.00360 5.00775 5.07827 5.14055 5.22387 5.35809 5.36556 5.60167 5.73607 5.78147 5.86391 23.58501 23.72369 23.81068 23.85164 23.87151 23.95323 23.99163 24.00432 24.00958 24.03134 24.12571 24.14885 24.20789 49.91810 50.00883 50.04479 50.05546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H H H C H H O H H H H H O C H H H H 0.275056 -0.174560 -0.089377 -0.112387 -0.057024 -0.321390 -0.228620 -0.125957 -0.376621 -0.009951 0.130829 -0.228077 0.519847 0.187717 0.171851 0.219445 0.226647 -0.320639 0.245792 0.223872 -0.260595 0.177457 0.180090 0.173941 0.273650 0.237173 -0.394636 -0.221254 0.169116 0.172162 0.153988 0.182457 1.00000 3.1185 1.8986 3.9072 5.3475 -70.0580 -90.3857 -88.0012 -4.2519 6.7251 -6.3529 12.7569 -7.5707 -5.1862 -4.2519 6.7251 -6.3529 90.9875 16.8750 21.9635 15.8291 19.2789 18.4557 -10.1749 -16.0311 13.7118 14.0377 -2717.5124 -969.1531 -425.4408 -127.5824 33.6406 -11.9959 2.0758 6.4999 -5.2625 -698.8241 -634.3994 -249.7952 -22.4178 17.0861 0.2664 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 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395356 0.000000 2.401249 1.392796 0.000000 2.798892 2.431934 1.392152 0.000000 2.440451 2.814272 2.408117 1.392101 0.000000 1.408328 2.424428 2.767002 2.408970 1.400128 0.000000 3.821508 4.314027 3.782225 2.505278 1.505846 2.527472 0.000000 4.542600 5.040850 4.550037 3.379107 2.557373 3.332749 1.559787 0.000000 4.462658 4.670815 4.106232 3.170342 2.826487 3.588363 2.499213 1.430062 0.000000 3.654173 3.871822 3.642817 3.148430 2.849182 3.128763 3.161168 2.439072 1.405206 0.000000 3.102730 3.815920 4.041150 3.643669 2.868870 2.521350 3.248696 2.733027 2.418728 1.462924 0.000000 3.824562 4.771883 4.976536 4.339770 3.253728 2.905020 3.141357 2.488187 2.769674 2.395717 1.278012 0.000000 4.683569 5.510913 5.383117 4.405796 3.296268 3.476725 2.513699 1.516775 2.390631 2.810574 2.375907 1.465608 0.000000 2.163513 1.081360 2.146634 3.404666 3.895411 3.414122 5.394489 6.072927 5.596378 4.674901 4.613845 5.637577 6.493106 0.000000 3.882395 3.410634 2.153896 1.083558 2.147800 3.392967 2.702952 3.476765 3.230089 3.572404 4.346128 4.968831 4.762445 4.293098 0.000000 4.562843 4.807733 3.997723 2.613364 2.130791 3.390114 1.091228 2.137896 2.923091 3.824906 4.199967 4.168726 3.380016 5.866102 2.381351 0.000000 4.126835 4.866845 4.540590 3.360091 2.162191 2.739378 1.093263 2.173656 3.385015 3.963421 3.694795 3.259683 2.569126 5.936350 3.653281 1.764886 0.000000 6.005564 6.412515 5.735477 4.452768 3.825350 4.766159 2.529121 1.516850 2.359262 3.675014 4.157747 3.769563 2.461252 7.448724 4.218006 2.522691 2.947132 0.000000 4.499022 4.659482 4.505083 4.162285 3.953326 4.127694 4.190361 3.219611 2.050692 1.105838 2.017387 2.873996 3.369265 5.317538 4.511864 4.817022 4.957856 4.234480 0.000000 3.198966 3.060029 2.745866 2.557918 2.699001 3.012901 3.439736 3.141287 2.091627 1.095459 2.105863 3.237727 3.736514 3.788929 3.046663 3.973226 4.335899 4.376406 1.764687 0.000000 5.650105 6.584129 6.504353 5.493177 4.316146 4.412144 3.360353 2.452977 3.440568 3.924068 3.377193 2.233091 1.169704 7.561849 5.810896 4.131771 3.108168 2.856231 4.341135 4.889336 0.000000 6.399261 6.932539 6.307209 4.971450 4.184339 5.058870 2.711975 2.150497 3.316437 4.539649 4.776295 4.171508 2.750964 8.000221 4.765439 2.647827 2.737379 1.090559 5.171526 5.232784 2.806222 0.000000 6.252285 6.435727 5.551060 4.247090 3.945851 5.104757 2.777349 2.123581 2.556968 3.950188 4.713484 4.567166 3.399946 7.448570 3.758927 2.368283 3.407986 1.090260 4.528602 4.439678 3.926317 1.776890 0.000000 6.665909 7.090620 6.472808 5.275716 4.667071 5.481493 3.484153 2.157622 2.627752 3.870053 4.381520 3.936387 2.661278 8.088413 5.064441 3.587056 3.873157 1.090101 4.154051 4.713961 2.849062 1.781174 1.780331 0.000000 2.840828 3.607207 4.175366 4.123587 3.458763 2.728485 4.132532 3.803283 3.422204 2.229500 1.088523 2.002328 3.345613 4.211594 4.964871 5.099300 4.503893 5.244401 2.529714 2.519030 4.231582 5.835729 5.780745 5.453723 0.000000 2.140589 3.390544 3.848601 3.400886 2.171973 1.085051 2.771006 3.471545 4.018866 3.635378 2.668387 2.594287 3.196387 4.292050 4.303453 3.756029 2.580627 4.855614 4.555336 3.788528 3.914708 4.978320 5.387928 5.519687 2.853272 0.000000 1.341775 2.426425 3.663780 4.136928 3.622228 2.325230 4.849605 5.468368 5.457100 4.510072 3.615049 4.182478 5.274054 2.728540 5.220301 5.697546 4.949686 6.963455 5.198912 4.192562 6.095478 7.290622 7.345889 7.547231 3.020018 2.503880 0.000000 2.374403 2.813555 4.204037 5.033137 4.813166 3.641049 6.151207 6.749525 6.558488 5.475625 4.713889 5.431286 6.603365 2.529275 6.094459 6.929988 6.326854 8.252218 6.026219 4.985193 7.449131 8.644577 8.566726 8.809837 3.940447 3.928080 1.426340 0.000000 2.698857 2.795804 4.137235 5.093820 5.046466 4.008939 6.411193 6.827578 6.410390 5.201712 4.602516 5.504254 6.735040 2.314200 6.109928 7.172525 6.741280 8.328822 5.597956 4.628404 7.648863 8.846220 8.599117 8.802830 3.744848 4.440882 2.082858 1.092878 0.000000 3.241938 3.875050 5.258145 6.000558 5.624225 4.338356 6.860094 7.407190 7.301580 6.197409 5.253205 5.816728 7.064014 3.609282 7.075969 7.708689 6.909529 8.914528 6.681726 5.833110 7.793703 9.248200 9.324901 9.428472 4.392968 4.383501 2.014227 1.087200 1.782298 0.000000 2.691975 2.800098 4.122454 5.074763 5.032704 4.001386 6.440154 7.232251 7.073035 6.091790 5.474202 6.204384 7.252027 2.331136 6.091483 7.098000 6.620586 8.696185 6.732339 5.480301 8.128909 9.054454 8.912265 9.347946 4.818698 4.398414 2.081672 1.092695 1.790561 1.782575 0.000000 3.379217 2.137456 1.083904 2.144912 3.388119 3.850906 4.646113 5.352189 4.754748 4.337858 4.941512 5.944994 6.306998 2.452867 2.474992 4.681966 5.471012 6.408677 5.075208 3.334474 7.445708 7.037472 6.071700 7.122522 5.052253 4.932175 4.553302 4.854922 4.657710 5.938884 4.641518 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9291050 0.3598317 0.3081420 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= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.81D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 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= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9663 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 820000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.25D+02 5.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 1.15D+01 3.16D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.86D-01 5.45D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.15D-03 4.00D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 6.68D-06 2.43D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 3.15D-08 1.33D-05. 68 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.16D-10 9.07D-07. 12 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 3.88D-13 5.68D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.46D-15 4.80D-09. 2 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 4.92D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 661 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.770 13.825 203.581 11.119 0.053 152.770 222.351 12.849 207.223 13.031 7.686 154.923 1.22690064e+00 7.46976077e-01 1.53720725e+00 2.63770214e+02 1.38248802e+01 2.03581285e+02 1.11189283e+01 5.33677636e-02 1.52769981e+02 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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 1 1 6 1 1 8 1 1 1 1 1 8 6 1 1 1 1 0.013609727 -0.037399145 0.032555805 -0.014059050 0.016006214 -0.023761092 -0.004532072 -0.009994915 0.001246992 -0.008125202 -0.006067896 -0.003342933 -0.001312063 0.000904602 -0.001038349 0.000826827 -0.004004487 0.003214765 0.001346110 -0.000951194 0.000806150 0.000107925 0.000159647 0.000482083 -0.001231588 -0.002630247 -0.000091370 0.001406094 0.003169794 0.003293169 -0.000336819 0.007056153 0.001191724 -0.003660626 -0.007996220 -0.003367018 0.003666512 0.006653920 -0.000164747 0.003365588 0.008809053 -0.007077026 -0.001105200 0.000216862 -0.000812587 -0.000172616 -0.000186655 0.000087123 0.000123807 0.000225690 0.000264893 0.000155467 -0.000197912 -0.000125540 0.001807763 -0.000766952 -0.001189799 0.000221623 -0.000475372 -0.000504726 -0.002448361 -0.002148115 -0.001229304 -0.000072422 -0.000035341 0.000085196 -0.000052739 -0.000056552 0.000078737 -0.000102541 -0.000002636 0.000033302 -0.000205583 -0.002647358 0.001352527 -0.000327472 -0.002027276 0.001557813 -0.011395147 0.043767820 -0.031029317 0.010430376 0.000808685 0.010616167 0.001654073 -0.008945616 -0.013830388 0.005365343 -0.005630729 0.012158692 -0.012311524 -0.003585434 0.009505290 0.017363792 0.007971614 0.009033768 0.043767820 0.009547344 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9670 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 820000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.19D+02 4.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 1.06D+01 3.80D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.70D-01 5.38D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.15D-03 3.15D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 6.91D-06 2.29D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 3.30D-08 1.74D-05. 68 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.15D-10 8.25D-07. 11 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 3.97D-13 4.40D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.49D-15 3.65D-09. 2 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 4.89D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 660 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -804.965010098479 -804.965010711724 -0.000000613245 -804.965010744105 -0.000000032381 -804.965010746127 -0.000000002022 -804.965010747052 -0.000000000925 -804.965010747159 -0.000000000107 -804.965010747189 -0.000000000030 -804.965010747200 -0.000000000012 -804.965010747 8 8.020361656526e+02 -4.442719685417e+03 1.543888327926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763588239 LenY= 14763417229 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 216.371 7.645 202.892 14.881 11.505 155.198 (Enter /home/kwy/g16/l716.exe) Rotating derivatives to standard orientation. PT68805.200S 2024-02-26T15:15:42.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 18 21 27 28 C C C C C C C C O C C O C C O O C 0.275056 0.013156 0.093079 0.059464 -0.057024 -0.084217 0.217471 -0.125957 -0.376621 0.459713 0.404479 -0.228077 0.519847 0.210849 -0.260595 -0.394636 0.274012 1.00000 -19.77812 -19.69990 -19.68679 -19.67695 -10.74725 -10.74508 -10.66901 -10.65313 -10.63978 -10.59597 -10.58878 -10.57793 -10.57538 -10.57464 -10.56563 -10.56019 -10.55343 -1.34265 -1.26074 -1.22535 -1.22118 -0.99833 -0.97025 -0.91823 -0.88563 -0.88188 -0.84744 -0.81086 -0.80516 -0.77686 -0.72159 -0.69957 -0.69028 -0.66849 -0.64874 -0.63873 -0.62148 -0.60382 -0.58875 -0.58520 -0.57511 -0.56809 -0.56233 -0.54751 -0.53222 -0.52488 -0.51880 -0.50617 -0.49170 -0.48131 -0.47821 -0.47473 -0.46789 -0.46421 -0.44907 -0.43818 -0.42209 -0.41123 -0.40707 -0.38311 -0.33685 -0.30597 -0.10349 -0.02497 0.00290 0.01060 0.05592 0.06486 0.08189 0.08792 0.09406 0.10125 0.11069 0.11951 0.12603 0.13334 0.13739 0.14492 0.14782 0.15844 0.16231 0.16554 0.16966 0.17488 0.18319 0.18988 0.20506 0.22357 0.24999 0.25424 0.26398 0.27503 0.28334 0.30377 0.31538 0.32338 0.32799 0.34147 0.34638 0.35333 0.36230 0.36394 0.37023 0.39117 0.39684 0.40472 0.42034 0.43079 0.43603 0.44384 0.44681 0.45757 0.46798 0.47310 0.48013 0.48530 0.49329 0.51008 0.52019 0.52437 0.53211 0.53653 0.54826 0.55188 0.56333 0.58162 0.58359 0.58635 0.60155 0.60672 0.60954 0.61546 0.61878 0.62362 0.62727 0.63477 0.64265 0.64686 0.64795 0.65330 0.66139 0.66340 0.66912 0.67813 0.68036 0.70109 0.71534 0.72775 0.74307 0.74967 0.76725 0.78569 0.80067 0.80929 0.81894 0.83346 0.84079 0.85106 0.87833 0.90412 0.90818 0.93039 0.93380 0.94084 0.95215 0.97193 0.98286 1.00043 1.01099 1.01809 1.03670 1.05005 1.06149 1.09781 1.10827 1.11666 1.12315 1.13862 1.14482 1.16227 1.17804 1.19905 1.21812 1.23085 1.23122 1.25288 1.27283 1.28519 1.29687 1.33099 1.36746 1.36962 1.39200 1.41560 1.41945 1.42162 1.45501 1.45662 1.47463 1.48443 1.48884 1.49359 1.50733 1.51435 1.52601 1.53061 1.54065 1.54324 1.55676 1.56952 1.58173 1.58542 1.58826 1.59420 1.60016 1.61288 1.62158 1.62397 1.63156 1.63741 1.65137 1.65296 1.66352 1.66927 1.68106 1.68810 1.70898 1.72018 1.72478 1.73992 1.74477 1.75789 1.77188 1.78870 1.79247 1.79823 1.83529 1.84080 1.84750 1.87947 1.88437 1.90089 1.90919 1.91413 1.92264 1.93851 1.94059 1.95454 1.96789 1.97729 1.98280 1.99638 2.01116 2.02749 2.04997 2.05668 2.06095 2.07352 2.10609 2.11756 2.15317 2.16081 2.17318 2.19191 2.21215 2.23678 2.24787 2.27147 2.28821 2.32054 2.34600 2.35435 2.36912 2.37466 2.39735 2.40330 2.41860 2.44038 2.44714 2.45801 2.47936 2.49724 2.50375 2.51124 2.51764 2.55569 2.56198 2.56940 2.58307 2.58653 2.59585 2.60474 2.63020 2.63717 2.65663 2.66323 2.67422 2.67699 2.70194 2.74337 2.74763 2.76108 2.78755 2.79364 2.79935 2.81111 2.81209 2.81725 2.84225 2.86433 2.87022 2.89050 2.90208 2.90631 2.92543 2.95283 2.97182 3.00104 3.02339 3.03857 3.05335 3.05855 3.07369 3.10116 3.11057 3.11320 3.14018 3.17291 3.21430 3.22635 3.24303 3.27920 3.29409 3.31431 3.34718 3.36877 3.37800 3.42119 3.44960 3.47699 3.48949 3.54927 3.55404 3.60384 3.64121 3.65926 3.76330 3.79083 3.80313 3.81592 3.83667 3.84227 3.85190 3.89864 3.95437 4.02958 4.04908 4.09912 4.11402 4.14115 4.14981 4.16529 4.19325 4.21015 4.33545 4.36368 4.82961 4.94600 5.00036 5.01313 5.07534 5.14199 5.20893 5.35375 5.38803 5.60130 5.77477 5.84659 5.85820 23.61151 23.72379 23.81572 23.85269 23.88314 23.94430 23.99035 23.99182 24.00470 24.03094 24.13179 24.15848 24.23060 49.91561 50.02456 50.03909 50.04775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H H H C H H O H H H H H O C H H H H 0.255953 -0.173260 -0.105282 -0.126467 -0.083729 -0.301687 -0.225888 -0.125902 -0.370548 -0.028995 0.172049 -0.231416 0.525489 0.189539 0.164595 0.219503 0.224417 -0.322503 0.250334 0.228797 -0.243344 0.179218 0.182273 0.174636 0.273717 0.215307 -0.365929 -0.228207 0.160785 0.175068 0.167986 0.173489 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 18 21 27 28 C C C C C C C C O C C O C C O O C 0.255953 0.016280 0.068207 0.038129 -0.083729 -0.086380 0.218032 -0.125902 -0.370548 0.450136 0.445766 -0.231416 0.525489 0.213624 -0.243344 -0.365929 0.275632 1.00000 -3.46701152e-01 -1.34008529e+00 -1.36782339e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4592 0.5507 4.2562 4.9463 -68.1687 -90.2949 -86.7424 -7.2466 6.5136 -5.7452 13.5666 -8.5595 -5.0071 -7.2466 6.5136 -5.7452 85.4821 9.2614 25.2210 18.4426 3.2650 13.7490 -12.0460 -16.5266 13.7535 14.3375 -2682.4529 -993.3225 -434.0991 -163.4954 29.2556 -35.8977 6.2886 2.2238 -4.9176 -686.3079 -626.5432 -255.8857 -19.5153 16.5725 1.0894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -804.9650107 4.184E-9 8.946E-6 -3.4886784,10.8930649,-7.4043866,6.4266516,-3.4807758,-1.588784 C01 [X(C13H15O4)] -0.5841139 -1.3960911 -1.2234017 0.|0.|0.|0.|0.|0. -0.000009042 0.000003780 -0.000001933 -0.000004637 0.000006340 -0.000011863 0.000004030 0.000001993 -0.000015168 0.000005237 0.000001735 -0.000013066 -0.000000973 0.000001979 -0.000007531 -0.000007262 0.000004856 -0.000002015 0.000002349 0.000001564 -0.000004287 0.000006754 -0.000004851 0.000004686 0.000014194 -0.000007205 0.000004926 0.000009010 -0.000005715 0.000008091 0.000000864 -0.000003493 0.000010209 -0.000004498 -0.000003656 0.000016681 0.000000014 -0.000002474 0.000013114 -0.000005249 0.000007388 -0.000015690 0.000010263 -0.000000699 -0.000016927 0.000005000 -0.000000442 -0.000010237 -0.000004737 0.000001352 0.000000503 0.000011761 -0.000007730 0.000005672 0.000011877 -0.000010041 0.000013173 0.000009796 -0.000005751 0.000001119 -0.000001593 -0.000002225 0.000013870 0.000007573 -0.000004996 0.000004271 0.000016944 -0.000008281 -0.000001825 0.000015836 -0.000010966 0.000010387 -0.000005416 -0.000002565 0.000013087 -0.000012222 0.000006144 0.000002613 -0.000016496 0.000009382 0.000000064 -0.000015870 0.000007535 0.000001506 -0.000010325 0.000005442 0.000000236 -0.000023527 0.000010617 0.000003263 -0.000017607 0.000009684 -0.000006423 0.000007952 0.000001301 -0.000020508 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C13H15O4)] RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 28 29 30 31 32 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 1 1 12 1 1 16 1 1 1 1 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 1 1 1 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "TS4_ortho.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3954 1.4083 1.3418 1.3928 1.0814 1.3922 1.0839 1.3921 1.0836 1.4001 1.5058 2.5213 1.0851 1.5598 1.0912 1.0933 1.4301 1.5168 1.5169 1.4052 1.4629 1.1058 1.0955 1.278 1.0885 1.4656 1.1697 1.0906 1.0903 1.0901 1.4263 1.0929 1.0872 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 119.7029 124.8581 115.4313 118.9106 121.2255 119.8399 121.6752 118.7876 119.5352 119.7439 120.4088 119.8374 119.2512 119.6002 120.8163 120.6771 100.4356 117.7157 89.2928 121.3277 85.658 113.055 109.2207 111.6037 106.1501 108.7562 107.7857 113.3483 109.5728 110.5715 108.4013 106.3353 108.4509 118.6893 114.9683 108.9227 112.9461 102.6185 109.9668 106.5765 100.0851 93.9917 88.9827 121.7202 121.1117 115.3475 119.8331 113.0738 131.4368 115.3965 110.0541 107.9638 110.6485 109.1315 109.5324 109.4779 118.102 110.8467 105.7271 110.7611 109.678 110.0223 109.717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 27 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 31 -2.399 179.3856 178.6504 0.435 1.5367 -93.8953 175.5433 -179.4168 85.1513 -5.4102 -1.2684 179.7409 1.796 -178.7139 -179.9633 -0.4733 -0.2641 178.5878 -179.7504 -0.8985 -0.641 172.7949 -179.4995 -6.0636 0.0039 101.7337 -173.7839 -173.35 -71.6203 12.8621 -90.4834 27.4555 146.5331 82.8476 -159.2135 -40.1359 92.3471 -144.4413 -29.1021 -28.7537 94.4579 -150.2029 -150.2475 -27.0359 88.3033 33.5371 -87.6872 152.8262 -86.1809 152.5947 33.1082 158.0862 36.8618 -82.6247 -73.697 48.1838 164.6124 76.2605 -100.0052 -47.9043 135.8301 -162.9584 20.7759 53.6039 -65.4166 174.7965 177.0476 58.0271 -61.7598 -66.557 174.4225 54.6356 -15.7093 -130.1894 111.6045 79.5541 -21.577 174.5036 -162.3585 96.5105 -67.409 -49.2554 -150.3864 45.6942 -84.4453 20.0022 -175.2109 15.9861 -167.1123 61.6128 -179.5993 -60.8103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00501 0.00245 0.00324 0.00365 0.00589 0.00678 0.01301 0.01355 0.01567 0.01734 0.01963 0.01981 0.02148 0.02281 0.02311 0.02610 0.02674 0.02875 0.02987 0.03323 0.03492 0.04166 0.04269 0.04376 0.04419 0.04506 0.05097 0.05736 0.06260 0.06695 0.07282 0.07917 0.08585 0.08621 0.08859 0.09649 0.09744 0.10278 0.10896 0.10940 0.11193 0.11936 0.12210 0.12529 0.12724 0.13398 0.14008 0.14811 0.15424 0.17303 0.18466 0.18886 0.19105 0.19510 0.20345 0.21900 0.23576 0.24514 0.26901 0.27850 0.28446 0.28972 0.29746 0.32046 0.32559 0.33294 0.33856 0.34026 0.34038 0.34212 0.34660 0.34818 0.34971 0.34999 0.35414 0.35441 0.36157 0.36257 0.36322 0.36574 0.36750 0.37824 0.39738 0.40150 0.46089 0.47020 0.49978 0.53390 0.57627 1.05923 R12 D80 D77 D83 D86 1 0.73366 0.23682 0.23410 0.20329 -0.18824 D74 D73 A41 D75 D30 Angle between quadratic step and forces= 75.60 degrees. 1 2 0.00023791 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63684 2.66135 2.53559 2.63200 2.04347 2.63079 2.04828 2.63069 2.04763 2.64586 2.84564 4.76466 2.05045 2.94757 2.06212 2.06597 2.70243 2.86629 2.86643 2.65545 2.76453 2.08973 2.07012 2.41509 2.05701 2.76960 2.21042 2.06086 2.06029 2.05999 2.69539 2.06524 2.05451 2.06489 2.08921 2.17919 2.01466 2.07538 2.11578 2.09160 2.12363 2.07323 2.08628 2.08992 2.10153 2.09156 2.08133 2.08742 2.10864 2.10621 1.75293 2.05453 1.55845 2.11757 1.49501 1.97318 1.90626 1.94785 1.85267 1.89815 1.88121 1.97830 1.91241 1.92984 1.89196 1.85590 1.89282 2.07152 2.00657 1.90106 1.97128 1.79103 1.91928 1.86011 1.74681 1.64046 1.55304 2.12442 2.11380 2.01319 2.09148 1.97351 2.29401 2.01405 1.92081 1.88432 1.93118 1.90470 1.91170 1.91075 2.06127 1.93464 1.84529 1.93315 1.91424 1.92025 1.91492 -0.04187 3.13087 3.11804 0.00759 0.02682 -1.63878 3.06381 -3.13141 1.48617 -0.09443 -0.02214 3.13707 0.03135 -3.11915 -3.14095 -0.00826 -0.00461 3.11695 -3.13724 -0.01568 -0.01119 3.01584 -3.13286 -0.10583 0.00007 1.77559 -3.03310 -3.02553 -1.25001 0.22449 -1.57923 0.47919 2.55748 1.44596 -2.77880 -0.70050 1.61176 -2.52098 -0.50793 -0.50185 1.64860 -2.62154 -2.62231 -0.47187 1.54118 0.58533 -1.53043 2.66732 -1.50414 2.66328 0.57785 2.75912 0.64336 -1.44207 -1.28626 0.84097 2.87303 1.33100 -1.74542 -0.83609 2.37068 -2.84416 0.36261 0.93556 -1.14174 3.05077 3.09006 1.01276 -1.07791 -1.16164 3.04425 0.95357 -0.27418 -2.27223 1.94787 1.38848 -0.37659 3.04566 -2.83369 1.68443 -1.17651 -0.85967 -2.62474 0.79751 -1.47385 0.34910 -3.05801 0.27901 -2.91666 1.07535 -3.13460 -1.06134 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 0.00002 -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 0.00002 -0.00000 -0.00000 0.00000 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-0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00005 0.00008 -0.00006 0.00003 0.00006 0.00056 0.00059 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00005 -0.00008 -0.00001 -0.00004 0.00007 -0.00005 -0.00006 0.00010 -0.00002 -0.00003 0.00011 0.00012 0.00013 0.00008 0.00009 0.00010 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00007 -0.00006 -0.00005 0.00001 0.00003 -0.00001 -0.00011 -0.00016 -0.00013 -0.00018 -0.00011 -0.00016 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00008 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00007 -0.00002 -0.00001 0.00004 -0.00005 -0.00011 -0.00015 -0.00007 0.00019 0.00023 -0.00035 -0.00036 -0.00037 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00009 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00003 -0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00005 0.00008 -0.00006 0.00003 0.00006 0.00056 0.00059 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00005 -0.00008 -0.00001 -0.00004 0.00007 -0.00005 -0.00006 0.00010 -0.00002 -0.00003 0.00011 0.00012 0.00013 0.00008 0.00009 0.00010 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00007 -0.00006 -0.00005 0.00001 0.00003 -0.00001 -0.00011 -0.00016 -0.00013 -0.00018 -0.00011 -0.00016 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00008 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00007 -0.00002 -0.00001 0.00004 -0.00005 -0.00011 -0.00015 -0.00007 0.00019 0.00023 -0.00035 -0.00036 -0.00037 2.63685 2.66135 2.53559 2.63201 2.04347 2.63078 2.04828 2.63069 2.04763 2.64585 2.84564 4.76482 2.05045 2.94757 2.06212 2.06597 2.70243 2.86628 2.86642 2.65545 2.76452 2.08973 2.07012 2.41508 2.05701 2.76962 2.21042 2.06086 2.06029 2.05999 2.69538 2.06524 2.05451 2.06489 2.08919 2.17923 2.01463 2.07538 2.11582 2.09157 2.12364 2.07323 2.08628 2.08992 2.10153 2.09156 2.08132 2.08743 2.10863 2.10623 1.75284 2.05453 1.55842 2.11756 1.49503 1.97318 1.90627 1.94783 1.85267 1.89816 1.88123 1.97832 1.91244 1.92983 1.89193 1.85591 1.89280 2.07151 2.00659 1.90107 1.97128 1.79103 1.91927 1.86009 1.74680 1.64042 1.55302 2.12443 2.11379 2.01321 2.09146 1.97350 2.29401 2.01406 1.92080 1.88433 1.93118 1.90470 1.91170 1.91075 2.06132 1.93461 1.84528 1.93318 1.91424 1.92027 1.91490 -0.04188 3.13085 3.11806 0.00760 0.02678 -1.63873 3.06389 -3.13148 1.48620 -0.09437 -0.02157 3.13766 0.03138 -3.11914 -3.14091 -0.00824 -0.00461 3.11691 -3.13721 -0.01570 -0.01124 3.01576 -3.13287 -0.10587 0.00014 1.77553 -3.03316 -3.02543 -1.25003 0.22446 -1.57912 0.47931 2.55761 1.44605 -2.77871 -0.70041 1.61177 -2.52097 -0.50790 -0.50184 1.64861 -2.62152 -2.62230 -0.47185 1.54121 0.58529 -1.53046 2.66730 -1.50419 2.66324 0.57782 2.75905 0.64330 -1.44212 -1.28625 0.84100 2.87302 1.33089 -1.74558 -0.83621 2.37050 -2.84427 0.36245 0.93551 -1.14179 3.05072 3.09003 1.01274 -1.07795 -1.16171 3.04417 0.95349 -0.27417 -2.27224 1.94786 1.38847 -0.37654 3.04562 -2.83368 1.68449 -1.17653 -0.85968 -2.62470 0.79747 -1.47396 0.34895 -3.05808 0.27920 -2.91643 1.07500 -3.13496 -1.06172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001399 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.353523e-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 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 18 18 18 27 28 28 28 2 6 27 3 14 4 32 5 15 6 7 11 26 8 16 17 9 13 18 10 11 19 20 12 25 13 21 22 23 24 28 29 30 31 1.3954 1.4083 1.3418 1.3928 1.0814 1.3922 1.0839 1.3921 1.0836 1.4001 1.5058 2.5213 1.0851 1.5598 1.0912 1.0933 1.4301 1.5168 1.5169 1.4052 1.4629 1.1058 1.0955 1.278 1.0885 1.4656 1.1697 1.0906 1.0903 1.0901 1.4263 1.0929 1.0872 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 16 7 7 7 9 9 13 8 9 9 9 11 11 19 6 6 6 10 10 12 11 8 8 12 8 8 8 22 22 23 1 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 18 18 18 18 18 18 27 28 28 28 28 28 28 6 27 27 3 14 14 4 32 32 5 15 15 6 7 7 5 11 26 11 26 26 8 16 17 16 17 17 9 13 18 13 18 18 10 11 19 20 19 20 20 10 12 25 12 25 25 13 12 21 21 22 23 24 23 24 24 28 29 30 31 30 31 31 119.7029 124.8581 115.4313 118.9106 121.2255 119.8399 121.6752 118.7876 119.5352 119.7439 120.4088 119.8374 119.2512 119.6002 120.8163 120.6771 100.4356 117.7157 89.2928 121.3277 85.658 113.055 109.2207 111.6037 106.1501 108.7562 107.7857 113.3483 109.5728 110.5715 108.4013 106.3353 108.4509 118.6893 114.9683 108.9227 112.9461 102.6185 109.9668 106.5765 100.0851 93.9917 88.9827 121.7202 121.1117 115.3475 119.8331 113.0738 131.4368 115.3965 110.0541 107.9638 110.6485 109.1315 109.5324 109.4779 118.102 110.8467 105.7271 110.7611 109.678 110.0223 109.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 27 27 2 2 2 27 27 27 2 6 1 1 14 14 2 2 32 32 3 3 15 15 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 26 26 26 5 5 5 16 16 16 17 17 17 7 13 18 7 7 9 9 18 18 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 19 19 19 20 20 20 6 10 25 11 11 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 27 27 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 14 3 14 5 11 26 5 11 26 28 28 4 32 4 32 5 15 5 15 6 7 6 7 1 11 26 1 11 26 8 16 17 8 16 17 10 12 25 10 12 25 10 12 25 9 13 18 9 13 18 9 13 18 10 10 10 12 21 12 21 12 21 22 23 24 22 23 24 22 23 24 11 19 20 6 12 25 6 12 25 6 12 25 13 13 13 8 21 29 30 -2.399 179.3856 178.6504 0.435 1.5367 -93.8953 175.5433 -179.4168 85.1513 -5.4102 -1.2684 179.7409 1.796 -178.7139 -179.9633 -0.4733 -0.2641 178.5878 -179.7504 -0.8985 -0.641 172.7949 -179.4995 -6.0636 0.0039 101.7337 -173.7839 -173.35 -71.6203 12.8621 -90.4834 27.4555 146.5331 82.8476 -159.2135 -40.1359 92.3471 -144.4413 -29.1021 -28.7537 94.4579 -150.2029 -150.2475 -27.0359 88.3033 33.5371 -87.6872 152.8262 -86.1809 152.5947 33.1082 158.0862 36.8618 -82.6247 -73.697 48.1838 164.6124 76.2605 -100.0052 -47.9043 135.8301 -162.9584 20.7759 53.6039 -65.4166 174.7965 177.0476 58.0271 -61.7598 -66.557 174.4225 54.6356 -15.7093 -130.1894 111.6045 79.5541 -21.577 174.5036 -162.3585 96.5105 -67.409 -49.2554 -150.3864 45.6942 -84.4453 20.0022 -175.2109 15.9861 -167.1123 61.6128 -179.5993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 396 A 396 664 413 62 62 1291.8347156456 32 32 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 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 Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.395356 0.000000 2.401249 1.392796 0.000000 2.798892 2.431934 1.392152 0.000000 2.440451 2.814272 2.408117 1.392101 0.000000 1.408328 2.424428 2.767002 2.408970 1.400128 0.000000 3.821508 4.314027 3.782225 2.505278 1.505846 2.527472 0.000000 4.542600 5.040850 4.550037 3.379107 2.557373 3.332749 1.559787 0.000000 4.462658 4.670815 4.106232 3.170342 2.826487 3.588363 2.499213 1.430062 0.000000 3.654173 3.871822 3.642817 3.148430 2.849182 3.128763 3.161168 2.439072 1.405206 0.000000 3.102730 3.815920 4.041150 3.643669 2.868870 2.521350 3.248696 2.733027 2.418728 1.462924 0.000000 3.824562 4.771883 4.976536 4.339770 3.253728 2.905020 3.141357 2.488187 2.769674 2.395717 1.278012 0.000000 4.683569 5.510913 5.383117 4.405796 3.296268 3.476725 2.513699 1.516775 2.390631 2.810574 2.375907 1.465608 0.000000 2.163513 1.081360 2.146634 3.404666 3.895411 3.414122 5.394489 6.072927 5.596378 4.674901 4.613845 5.637577 6.493106 0.000000 3.882395 3.410634 2.153896 1.083558 2.147800 3.392967 2.702952 3.476765 3.230089 3.572404 4.346128 4.968831 4.762445 4.293098 0.000000 4.562843 4.807733 3.997723 2.613364 2.130791 3.390114 1.091228 2.137896 2.923091 3.824906 4.199967 4.168726 3.380016 5.866102 2.381351 0.000000 4.126835 4.866845 4.540590 3.360091 2.162191 2.739378 1.093263 2.173656 3.385015 3.963421 3.694795 3.259683 2.569126 5.936350 3.653281 1.764886 0.000000 6.005564 6.412515 5.735477 4.452768 3.825350 4.766159 2.529121 1.516850 2.359262 3.675014 4.157747 3.769563 2.461252 7.448724 4.218006 2.522691 2.947132 0.000000 4.499022 4.659482 4.505083 4.162285 3.953326 4.127694 4.190361 3.219611 2.050692 1.105838 2.017387 2.873996 3.369265 5.317538 4.511864 4.817022 4.957856 4.234480 0.000000 3.198966 3.060029 2.745866 2.557918 2.699001 3.012901 3.439736 3.141287 2.091627 1.095459 2.105863 3.237727 3.736514 3.788929 3.046663 3.973226 4.335899 4.376406 1.764687 0.000000 5.650105 6.584129 6.504353 5.493177 4.316146 4.412144 3.360353 2.452977 3.440568 3.924068 3.377193 2.233091 1.169704 7.561849 5.810896 4.131771 3.108168 2.856231 4.341135 4.889336 0.000000 6.399261 6.932539 6.307209 4.971450 4.184339 5.058870 2.711975 2.150497 3.316437 4.539649 4.776295 4.171508 2.750964 8.000221 4.765439 2.647827 2.737379 1.090559 5.171526 5.232784 2.806222 0.000000 6.252285 6.435727 5.551060 4.247090 3.945851 5.104757 2.777349 2.123581 2.556968 3.950188 4.713484 4.567166 3.399946 7.448570 3.758927 2.368283 3.407986 1.090260 4.528602 4.439678 3.926317 1.776890 0.000000 6.665909 7.090620 6.472808 5.275716 4.667071 5.481493 3.484153 2.157622 2.627752 3.870053 4.381520 3.936387 2.661278 8.088413 5.064441 3.587056 3.873157 1.090101 4.154051 4.713961 2.849062 1.781174 1.780331 0.000000 2.840828 3.607207 4.175366 4.123587 3.458763 2.728485 4.132532 3.803283 3.422204 2.229500 1.088523 2.002328 3.345613 4.211594 4.964871 5.099300 4.503893 5.244401 2.529714 2.519030 4.231582 5.835729 5.780745 5.453723 0.000000 2.140589 3.390544 3.848601 3.400886 2.171973 1.085051 2.771006 3.471545 4.018866 3.635378 2.668387 2.594287 3.196387 4.292050 4.303453 3.756029 2.580627 4.855614 4.555336 3.788528 3.914708 4.978320 5.387928 5.519687 2.853272 0.000000 1.341775 2.426425 3.663780 4.136928 3.622228 2.325230 4.849605 5.468368 5.457100 4.510072 3.615049 4.182478 5.274054 2.728540 5.220301 5.697546 4.949686 6.963455 5.198912 4.192562 6.095478 7.290622 7.345889 7.547231 3.020018 2.503880 0.000000 2.374403 2.813555 4.204037 5.033137 4.813166 3.641049 6.151207 6.749525 6.558488 5.475625 4.713889 5.431286 6.603365 2.529275 6.094459 6.929988 6.326854 8.252218 6.026219 4.985193 7.449131 8.644577 8.566726 8.809837 3.940447 3.928080 1.426340 0.000000 2.698857 2.795804 4.137235 5.093820 5.046466 4.008939 6.411193 6.827578 6.410390 5.201712 4.602516 5.504254 6.735040 2.314200 6.109928 7.172525 6.741280 8.328822 5.597956 4.628404 7.648863 8.846220 8.599117 8.802830 3.744848 4.440882 2.082858 1.092878 0.000000 3.241938 3.875050 5.258145 6.000558 5.624225 4.338356 6.860094 7.407190 7.301580 6.197409 5.253205 5.816728 7.064014 3.609282 7.075969 7.708689 6.909529 8.914528 6.681726 5.833110 7.793703 9.248200 9.324901 9.428472 4.392968 4.383501 2.014227 1.087200 1.782298 0.000000 2.691975 2.800098 4.122454 5.074763 5.032704 4.001386 6.440154 7.232251 7.073035 6.091790 5.474202 6.204384 7.252027 2.331136 6.091483 7.098000 6.620586 8.696185 6.732339 5.480301 8.128909 9.054454 8.912265 9.347946 4.818698 4.398414 2.081672 1.092695 1.790561 1.782575 0.000000 3.379217 2.137456 1.083904 2.144912 3.388119 3.850906 4.646113 5.352189 4.754748 4.337858 4.941512 5.944994 6.306998 2.452867 2.474992 4.681966 5.471012 6.408677 5.075208 3.334474 7.445708 7.037472 6.071700 7.122522 5.052253 4.932175 4.553302 4.854922 4.657710 5.938884 4.641518 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000002 AuxInfo=1/0/N:18,28,3,4,2,11,10,6,7,5,1,13,8,21,27,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHHHCHHO1HHHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s2;s4;s7;s7;s8;s10;s10;s13;s18;s18;s18;s11;s6;s1;s27;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9291050 0.3598317 0.3081420 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.81D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 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= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -804.965010747194 -804.965010747 1 8.020361652650e+02 -4.442719688716e+03 1.543888331613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763588239 LenY= 14763417229 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. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9670 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 820000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.19D+02 4.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 1.06D+01 3.77D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.70D-01 5.42D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.15D-03 3.15D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 6.92D-06 2.30D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 3.30D-08 1.74D-05. 68 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.15D-10 8.30D-07. 11 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 3.98D-13 4.44D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.49D-15 3.65D-09. 2 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 5.30D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 660 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.361 9.358 201.334 12.920 3.613 154.659 216.371 7.645 202.892 14.881 11.505 155.198 (Enter /home/kwy/g16/l716.exe) PT18226.600S 2024-02-26T15:23:20.000 -19.77812 -19.69990 -19.68679 -19.67695 -10.74725 -10.74508 -10.66901 -10.65313 -10.63978 -10.59597 -10.58878 -10.57793 -10.57538 -10.57464 -10.56563 -10.56020 -10.55343 -1.34265 -1.26074 -1.22535 -1.22118 -0.99833 -0.97025 -0.91823 -0.88563 -0.88188 -0.84744 -0.81086 -0.80516 -0.77686 -0.72159 -0.69957 -0.69028 -0.66849 -0.64874 -0.63873 -0.62148 -0.60382 -0.58875 -0.58520 -0.57511 -0.56809 -0.56233 -0.54751 -0.53222 -0.52488 -0.51880 -0.50617 -0.49170 -0.48131 -0.47821 -0.47473 -0.46789 -0.46421 -0.44907 -0.43818 -0.42209 -0.41123 -0.40707 -0.38311 -0.33685 -0.30597 -0.10349 -0.02497 0.00290 0.01060 0.05592 0.06486 0.08189 0.08792 0.09406 0.10125 0.11069 0.11951 0.12603 0.13334 0.13739 0.14492 0.14782 0.15844 0.16231 0.16554 0.16966 0.17488 0.18319 0.18988 0.20506 0.22357 0.24999 0.25424 0.26398 0.27503 0.28334 0.30377 0.31538 0.32338 0.32799 0.34147 0.34638 0.35333 0.36230 0.36394 0.37023 0.39117 0.39684 0.40472 0.42034 0.43079 0.43603 0.44384 0.44681 0.45757 0.46798 0.47310 0.48013 0.48530 0.49329 0.51008 0.52019 0.52437 0.53211 0.53653 0.54826 0.55188 0.56333 0.58162 0.58359 0.58635 0.60155 0.60672 0.60954 0.61546 0.61878 0.62362 0.62727 0.63477 0.64265 0.64686 0.64795 0.65330 0.66139 0.66340 0.66912 0.67813 0.68036 0.70109 0.71534 0.72775 0.74307 0.74967 0.76725 0.78569 0.80067 0.80929 0.81894 0.83346 0.84079 0.85106 0.87833 0.90412 0.90818 0.93039 0.93380 0.94084 0.95215 0.97193 0.98286 1.00043 1.01099 1.01809 1.03670 1.05005 1.06149 1.09781 1.10827 1.11666 1.12315 1.13862 1.14482 1.16227 1.17804 1.19905 1.21812 1.23085 1.23122 1.25288 1.27283 1.28519 1.29687 1.33099 1.36746 1.36962 1.39200 1.41560 1.41945 1.42162 1.45501 1.45662 1.47463 1.48443 1.48884 1.49359 1.50733 1.51435 1.52601 1.53061 1.54065 1.54324 1.55676 1.56952 1.58173 1.58542 1.58826 1.59420 1.60016 1.61288 1.62158 1.62397 1.63156 1.63741 1.65137 1.65296 1.66352 1.66927 1.68106 1.68810 1.70898 1.72018 1.72478 1.73992 1.74477 1.75789 1.77188 1.78870 1.79247 1.79823 1.83529 1.84080 1.84750 1.87947 1.88437 1.90089 1.90919 1.91413 1.92264 1.93851 1.94059 1.95454 1.96789 1.97729 1.98280 1.99638 2.01116 2.02749 2.04997 2.05668 2.06095 2.07352 2.10609 2.11756 2.15317 2.16081 2.17318 2.19191 2.21215 2.23678 2.24787 2.27147 2.28821 2.32054 2.34600 2.35435 2.36912 2.37466 2.39735 2.40330 2.41860 2.44038 2.44714 2.45801 2.47936 2.49724 2.50375 2.51124 2.51764 2.55569 2.56198 2.56940 2.58307 2.58653 2.59585 2.60474 2.63020 2.63717 2.65663 2.66323 2.67422 2.67699 2.70194 2.74337 2.74763 2.76108 2.78755 2.79364 2.79935 2.81111 2.81209 2.81725 2.84225 2.86433 2.87022 2.89050 2.90208 2.90631 2.92543 2.95283 2.97182 3.00104 3.02339 3.03857 3.05335 3.05855 3.07369 3.10116 3.11057 3.11320 3.14018 3.17291 3.21430 3.22635 3.24303 3.27920 3.29409 3.31431 3.34718 3.36877 3.37800 3.42119 3.44960 3.47699 3.48949 3.54927 3.55404 3.60384 3.64121 3.65926 3.76330 3.79083 3.80313 3.81592 3.83667 3.84227 3.85190 3.89864 3.95437 4.02958 4.04908 4.09912 4.11402 4.14115 4.14981 4.16529 4.19325 4.21015 4.33545 4.36368 4.82961 4.94600 5.00036 5.01313 5.07534 5.14199 5.20893 5.35375 5.38803 5.60130 5.77477 5.84659 5.85820 23.61151 23.72379 23.81572 23.85269 23.88314 23.94430 23.99035 23.99182 24.00470 24.03094 24.13179 24.15848 24.23060 49.91561 50.02456 50.03909 50.04775 1-A. 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