Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 21-Jan-2022 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=(modredundant,TS,noeigen,recalc=20,maxstep=8) freq scrf=(smd,solvent=ch2cl2) m062x/6-311G** 220.13670000000008 1 1 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/carbonyl_pro/Carbonyl_Prot_TS1.log chk=Carbonyl_Prot_TS1.chk #p opt=(modredundant,TS,noeigen,recalc=20,maxstep=8) freq scrf=(smd,so 1/5=1,8=8,10=4,11=1,18=120,26=3,38=1,71=20/1,3 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=8,10=4,11=1,18=20,26=3,71=20/3(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=8,11=1,18=20,26=3,71=20/3(-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 16 1 1 1 12 1 1 16 1 1 1 1 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 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 0 1 1 0 1 1 1 1 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 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3657 1.4219 1.0843 1.4085 1.0823 1.4034 1.3272 1.3831 1.0823 1.4217 1.5118 1.411 1.5378 1.0948 1.0934 1.4185 1.5277 1.5216 1.4068 1.4809 1.0929 1.0992 2.0637 1.0875 1.2778 1.2481 1.4298 1.0891 1.0908 1.0909 0.96 1.0867 1.092 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.5588 119.8088 118.5978 118.9408 122.159 118.886 120.411 115.7335 123.8418 121.0288 120.2149 118.7315 118.8265 116.2977 124.7241 119.0221 115.874 125.0709 118.17 108.9169 107.8391 105.4416 108.9356 107.0356 109.2362 108.5348 110.1342 113.2398 106.0276 109.6408 119.3655 116.7471 110.7003 107.6078 108.5943 105.1448 107.5509 129.0249 101.7789 115.3127 89.3545 112.1646 97.3924 108.3267 121.1048 120.7949 117.9734 119.2057 110.769 108.43 109.8162 109.5349 109.2008 109.0638 120.0 105.4764 110.6226 110.588 109.8388 109.7775 110.4248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 31 -3.0785 178.3078 179.0907 0.4771 5.501 -176.4824 -176.6428 1.3738 -0.8427 -179.543 177.8169 -0.8834 2.3249 -175.8415 -179.0848 2.7488 178.825 0.1746 0.1326 -175.6043 178.3256 2.5888 -3.9215 178.259 171.4275 -6.392 166.2476 -73.5669 42.2581 -9.2077 110.9779 -133.1971 148.8329 -112.2969 -8.1731 -33.2862 65.584 169.7077 66.6419 -57.2597 -177.2931 -55.3267 -179.2283 60.7383 -169.9149 66.1836 -53.8498 -85.9507 35.1306 155.3927 89.9158 -85.9059 -31.5604 152.6179 -149.7441 34.4343 58.6483 -61.5725 179.3477 176.7097 56.489 -62.5909 -60.7141 179.0652 59.9854 26.9187 -97.9818 144.7514 39.7148 -64.9787 -162.6997 165.6723 60.9787 -36.7422 -79.4511 175.8554 78.1344 -67.2302 62.6283 174.8995 -17.1617 158.7745 175.9494 0.0 179.3772 60.6623 -61.9989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1267.3074630383 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= 1.41D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. saddle point Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03067 0.00098 0.00329 0.00460 0.00550 0.00576 0.01336 0.01406 0.01500 0.01892 0.01961 0.02116 0.02151 0.02207 0.02245 0.02392 0.02847 0.02999 0.03478 0.03496 0.03775 0.04223 0.04449 0.04482 0.04853 0.05066 0.06094 0.06538 0.07924 0.08466 0.08531 0.08603 0.08838 0.09645 0.09969 0.10628 0.10852 0.11320 0.11883 0.12103 0.12681 0.12866 0.13327 0.13376 0.14655 0.15573 0.16995 0.17561 0.18610 0.18813 0.18995 0.19258 0.19759 0.20687 0.22394 0.22993 0.26219 0.27038 0.27510 0.28450 0.29769 0.30379 0.31636 0.32874 0.33298 0.33746 0.34069 0.34244 0.34305 0.34755 0.34967 0.35236 0.35376 0.35514 0.35582 0.35756 0.36305 0.36498 0.36815 0.37142 0.37583 0.40439 0.43161 0.45736 0.47147 0.50439 0.54193 0.55602 0.58764 0.77542 2.574303617e-11 0.00000000e+00 Linear search 1 2 0.00025679 0.00000004 0.00000002 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 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 2.58114 2.68754 2.04857 2.66287 2.04520 2.65452 2.50485 2.61366 2.04540 2.68728 2.85719 2.66879 2.90609 2.06848 2.06634 2.68170 2.89559 2.87805 2.65987 2.79542 2.06588 2.07622 3.91435 2.05472 2.30947 2.47757 2.70408 2.05789 2.06109 2.06117 1.84320 2.05309 2.06298 2.06339 2.12108 2.09292 2.06853 2.07682 2.13137 2.07488 2.10038 2.02057 2.16194 2.11268 2.09898 2.07132 2.07374 2.03144 2.17539 2.07801 2.02029 2.18482 2.05939 1.90057 1.88287 1.83871 1.90762 1.86599 1.89997 1.91072 1.91996 1.95257 1.84411 1.93536 2.08238 2.02903 1.93566 1.87693 1.89694 1.84108 1.87624 2.24770 1.76762 2.01114 1.57179 1.96181 1.70101 1.88074 2.16569 1.99031 2.12637 2.08169 1.94210 1.88328 1.92114 1.90687 1.90901 1.90081 1.91213 1.84063 1.92927 1.92890 1.91752 1.91654 1.92912 -0.04997 3.10829 3.13107 0.00615 0.09406 -3.05920 -3.08644 0.04348 -0.01901 -3.13547 3.10645 -0.01001 0.04374 -3.07531 -3.12511 0.03902 3.12218 0.00671 0.00096 -3.06658 3.12036 0.05282 -0.06778 3.08667 2.99317 -0.13556 2.93245 -1.25770 0.76149 -0.13027 1.96276 -2.30123 2.57247 -1.97767 -0.16417 -0.58161 1.15144 2.96494 1.15068 -0.98867 -3.11952 -0.97428 -3.11363 1.03871 -2.97388 1.16996 -0.96089 -1.52272 0.59119 2.69899 1.51482 -1.58395 -0.59286 2.59155 -2.64678 0.53764 0.99771 -1.09404 3.11697 3.04576 0.95401 -1.11816 -1.11845 3.07299 1.00081 0.48758 -1.69073 2.54555 0.69349 -1.13172 -2.84384 2.89143 1.06622 -0.64590 -1.38408 3.07390 1.36178 -1.21485 1.04903 3.01450 -0.23387 2.86169 3.07646 -0.02339 3.12095 1.04935 -1.09199 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00007 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00005 -0.00014 -0.00001 -0.00010 0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00006 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 0.00006 0.00016 0.00010 0.00020 -0.00039 -0.00042 -0.00039 -0.00043 -0.00045 -0.00043 0.00014 0.00015 0.00012 0.00004 0.00005 0.00002 0.00033 0.00034 0.00032 0.00033 0.00035 0.00033 0.00034 0.00035 0.00033 0.00019 0.00022 0.00018 0.00005 0.00003 0.00003 0.00001 0.00008 0.00006 0.00021 0.00020 0.00020 0.00022 0.00021 0.00021 0.00016 0.00015 0.00015 -0.00032 -0.00029 -0.00028 0.00011 0.00015 0.00013 0.00008 0.00011 0.00009 0.00007 0.00011 0.00008 0.00002 0.00008 0.00006 -0.00015 -0.00012 0.00004 0.00002 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 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0.00033 0.00034 0.00035 0.00033 0.00019 0.00022 0.00018 0.00005 0.00003 0.00003 0.00001 0.00008 0.00006 0.00021 0.00020 0.00020 0.00022 0.00021 0.00021 0.00016 0.00015 0.00015 -0.00032 -0.00029 -0.00028 0.00011 0.00015 0.00013 0.00008 0.00011 0.00009 0.00007 0.00011 0.00008 0.00002 0.00008 0.00006 -0.00015 -0.00012 0.00004 0.00002 0.00004 0.00004 0.00004 2.58114 2.68754 2.04857 2.66287 2.04520 2.65452 2.50485 2.61366 2.04541 2.68727 2.85718 2.66880 2.90610 2.06848 2.06633 2.68169 2.89558 2.87805 2.65988 2.79543 2.06588 2.07623 3.91425 2.05472 2.30946 2.47758 2.70408 2.05789 2.06109 2.06117 1.84320 2.05309 2.06298 2.06339 2.12108 2.09292 2.06853 2.07682 2.13137 2.07488 2.10038 2.02056 2.16194 2.11268 2.09897 2.07132 2.07374 2.03146 2.17537 2.07801 2.02030 2.18480 2.05938 1.90058 1.88288 1.83869 1.90762 1.86600 1.89999 1.91075 1.91996 1.95254 1.84409 1.93536 2.08239 2.02906 1.93562 1.87695 1.89692 1.84108 1.87624 2.24776 1.76756 2.01112 1.57182 1.96178 1.70102 1.88074 2.16567 1.99032 2.12638 2.08170 1.94210 1.88329 1.92113 1.90688 1.90902 1.90081 1.91220 1.84063 1.92928 1.92890 1.91752 1.91654 1.92912 -0.04997 3.10832 3.13103 0.00614 0.09401 -3.05934 -3.08645 0.04338 -0.01897 -3.13543 3.10646 -0.00999 0.04371 -3.07534 -3.12515 0.03899 3.12212 0.00666 0.00094 -3.06664 3.12034 0.05276 -0.06772 3.08684 2.99327 -0.13536 2.93206 -1.25812 0.76110 -0.13070 1.96231 -2.30166 2.57261 -1.97752 -0.16405 -0.58157 1.15149 2.96496 1.15101 -0.98833 -3.11920 -0.97395 -3.11329 1.03903 -2.97354 1.17031 -0.96056 -1.52254 0.59141 2.69918 1.51488 -1.58392 -0.59283 2.59156 -2.64669 0.53770 0.99791 -1.09385 3.11717 3.04598 0.95422 -1.11795 -1.11829 3.07313 1.00097 0.48726 -1.69102 2.54526 0.69360 -1.13156 -2.84371 2.89150 1.06634 -0.64581 -1.38401 3.07401 1.36186 -1.21483 1.04911 3.01456 -0.23402 2.86157 3.07650 -0.02337 3.12099 1.04939 -1.09195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001106 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.181101e-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 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3659 1.4222 1.0841 1.4091 1.0823 1.4047 1.3255 1.3831 1.0824 1.422 1.512 1.4123 1.5378 1.0946 1.0935 1.4191 1.5323 1.523 1.4075 1.4793 1.0932 1.0987 2.0714 1.0873 1.2221 1.3111 1.4309 1.089 1.0907 1.0907 0.9754 1.0864 1.0917 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.5289 119.9155 118.518 118.9928 122.1188 118.8817 120.343 115.77 123.8701 121.0476 120.2625 118.6777 118.8166 116.3929 124.6406 119.0613 115.7543 125.1807 117.9944 108.8945 107.8805 105.3505 109.2984 106.9135 108.8605 109.476 110.0054 111.8742 105.6597 110.8882 119.3118 116.2548 110.905 107.54 108.6869 105.4858 107.5005 128.7836 101.2774 115.23 90.057 112.4035 97.4608 107.7584 124.0846 114.0363 121.8323 119.2722 111.2742 107.9041 110.0734 109.2559 109.3784 108.9085 109.5567 105.4601 110.539 110.5177 109.8657 109.8099 110.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 13 13 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 -2.8631 178.0921 179.3971 0.3522 5.3895 -175.2793 -176.84 2.4912 -1.0895 -179.6495 177.9866 -0.5734 2.5061 -176.2022 -179.0557 2.2359 178.8875 0.3842 0.0549 -175.7022 178.7833 3.0261 -3.8836 176.8534 171.4961 -7.7669 168.0169 -72.061 43.6303 -7.4641 112.4579 -131.8507 147.3917 -113.3121 -9.4062 -33.3235 65.9726 169.8786 65.9289 -56.6468 -178.7351 -55.8224 -178.3981 59.5136 -170.3907 67.0337 -55.0547 -87.2456 33.873 154.641 86.793 -90.7536 -33.9686 148.4848 -151.6491 30.8043 57.1643 -62.6841 178.5892 174.5093 54.6608 -64.0658 -64.0824 176.0691 57.3425 27.9361 -96.8718 145.8491 39.7338 -64.8426 -162.9401 165.6666 61.0901 -37.0074 -79.302 176.1215 78.024 -69.606 60.1047 172.7181 -13.3999 163.9627 176.2683 -1.3401 178.817 60.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365657 0.000000 2.389671 1.408505 0.000000 2.779851 2.440209 1.403400 0.000000 2.450431 2.829884 2.425581 1.383065 0.000000 1.421929 2.433012 2.792291 2.414588 1.421698 0.000000 3.870704 4.335529 3.773724 2.459904 1.511804 2.599115 0.000000 4.461503 5.276367 5.023104 3.842661 2.616371 3.060029 1.537786 0.000000 4.489962 5.480097 5.447067 4.414177 3.089752 3.110571 2.411271 1.418487 0.000000 3.776780 4.970393 5.296133 4.573816 3.229079 2.610574 3.193417 2.438889 1.406766 0.000000 2.400800 3.672986 4.198884 3.742308 2.513433 1.410984 3.097721 2.833388 2.459073 1.480855 0.000000 3.700758 4.800173 5.110351 4.443151 3.241899 2.727369 3.237701 2.446146 2.831024 2.526444 2.063698 0.000000 4.309913 5.218553 5.184201 4.223408 3.045997 3.108715 2.488451 1.527739 2.460948 2.830009 2.747700 1.277776 0.000000 1.084256 2.124332 3.378167 3.863783 3.425635 2.161810 4.747547 5.090197 4.945314 3.965846 2.576442 3.912335 4.776385 0.000000 2.147083 1.082335 2.151322 3.410876 3.911576 3.426567 5.415300 6.338378 6.502370 5.886950 4.546436 5.675873 6.197666 2.480878 0.000000 3.565742 2.317034 1.327200 2.409471 3.658677 4.117526 4.868154 6.220018 6.704536 6.608877 5.521187 6.373193 6.394989 4.438972 2.519875 0.000000 3.860900 3.420185 2.160949 1.082310 2.126830 3.393699 2.605501 4.119016 4.854103 5.277176 4.630814 5.111025 4.646218 4.944469 4.300826 2.692816 0.000000 4.466706 4.838502 4.162475 2.833966 2.134805 3.235529 1.094826 2.111865 2.563936 3.514081 3.701033 4.162958 3.409933 5.358000 5.902240 5.151619 2.779299 0.000000 4.457267 4.715454 3.946461 2.599928 2.119886 3.342356 1.093420 2.156764 3.340692 4.180277 3.970570 3.687718 2.759343 5.387712 5.757412 4.868039 2.403406 1.759441 0.000000 5.957261 6.684560 6.256951 4.953563 3.914434 4.559975 2.508167 1.521594 2.349297 3.646256 4.312497 3.639420 2.492375 6.610944 7.757818 7.351156 4.947826 2.686560 2.684441 0.000000 4.483132 5.767204 6.214726 5.540896 4.180959 3.443976 4.069730 3.019577 2.064036 1.092871 2.102234 2.553278 3.050790 4.469229 6.622218 7.539564 6.255730 4.465730 4.963498 4.025557 0.000000 3.977346 5.110937 5.482715 4.867339 3.644071 2.993033 3.757073 3.266479 2.030443 1.099183 2.061954 3.577116 3.886014 4.106497 5.963971 6.747927 5.587363 3.814452 4.826009 4.378548 1.768351 0.000000 5.185556 5.939246 5.778387 4.805424 3.855578 4.111751 3.178716 2.417501 3.572625 4.067282 3.922960 2.164884 1.248140 5.680220 6.879082 6.870747 5.051909 4.120191 3.011371 2.800250 4.188448 5.127296 0.000000 6.316410 6.899850 6.333657 5.005847 4.169441 4.991847 2.744298 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2.498335 5.194564 4.838287 7.440792 8.317452 7.506224 7.206196 7.272011 7.492352 8.456205 7.046370 0.000000 5.568917 4.328345 3.235757 3.866078 5.244447 5.982265 6.147980 7.625394 8.242306 8.360023 7.391686 8.092720 7.913837 6.451706 4.389282 2.013624 3.579139 6.263051 5.903950 8.519934 9.333813 8.490118 8.217875 8.324814 8.561309 9.537901 7.950630 1.086730 0.000000 4.999480 4.015980 2.699654 2.788799 4.099959 5.055725 4.813387 6.338961 6.871198 7.144221 6.406860 7.225565 6.905428 6.002062 4.453120 2.082499 2.308440 4.718693 4.676364 7.147146 8.179614 7.210682 7.330475 7.045914 7.045073 8.193591 7.128289 1.092010 1.782962 0.000000 4.994899 4.009368 2.708081 2.804126 4.124554 5.084515 4.799114 6.245012 7.069957 7.351883 6.448854 6.802259 6.465110 5.987507 4.429292 2.082053 2.290640 5.053698 4.358462 7.032909 8.282906 7.668078 6.627095 6.721523 7.171038 8.045680 7.124605 1.091980 1.782268 1.793651 0.000000 5.403774 6.155533 6.116031 5.304885 4.434538 4.514529 3.989992 3.300250 4.350353 4.627363 4.303513 2.346382 1.917725 5.786088 7.007374 7.171386 5.615577 4.989274 3.783970 3.740714 4.619158 5.711229 0.960000 3.491349 4.807051 3.786650 4.749947 7.582971 8.545816 7.829629 6.967522 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8999663 0.3135012 0.2807807 -19.72578 -19.68731 -19.66974 -19.66471 -10.73610 -10.65822 -10.65578 -10.65244 -10.62380 -10.60665 -10.59933 -10.58677 -10.58599 -10.57697 -10.57034 -10.56592 -10.54824 -1.31742 -1.23316 -1.21300 -1.17137 -1.01220 -0.96176 -0.93220 -0.90007 -0.86277 -0.82785 -0.81605 -0.81062 -0.76306 -0.72507 -0.71306 -0.68700 -0.65058 -0.64161 -0.62497 -0.61851 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0.88747 0.89528 0.92027 0.92312 0.92996 0.94839 0.96695 0.99335 0.99469 1.02038 1.02799 1.04143 1.05209 1.06359 1.07855 1.10069 1.11645 1.12212 1.12616 1.13982 1.16456 1.17567 1.18305 1.20566 1.22510 1.24572 1.25311 1.27179 1.27502 1.28423 1.33420 1.34608 1.36075 1.37055 1.38662 1.40158 1.41990 1.42721 1.44167 1.45808 1.47001 1.47290 1.47530 1.47767 1.48765 1.50058 1.51152 1.51815 1.53224 1.55095 1.55405 1.56134 1.57137 1.57584 1.58257 1.59448 1.60291 1.61067 1.61664 1.62768 1.63320 1.63940 1.64759 1.64986 1.67093 1.67986 1.69574 1.69803 1.70575 1.72411 1.73289 1.73700 1.75961 1.76102 1.77520 1.78075 1.79851 1.81015 1.82634 1.83609 1.84844 1.85757 1.87531 1.88777 1.91087 1.91644 1.92948 1.94755 1.95959 1.96602 1.97219 1.98577 2.00364 2.02332 2.03744 2.04443 2.05079 2.06326 2.08426 2.10590 2.10898 2.12378 2.13132 2.15578 2.16765 2.17496 2.19472 2.22226 2.22796 2.29132 2.30024 2.32421 2.33341 2.35257 2.37014 2.38579 2.40809 2.41728 2.43276 2.43825 2.45338 2.46862 2.48519 2.48820 2.49929 2.50804 2.53056 2.54755 2.55610 2.56875 2.57633 2.58072 2.59312 2.60019 2.60900 2.61873 2.62293 2.63788 2.65720 2.66208 2.69630 2.70291 2.71141 2.73023 2.74265 2.75061 2.78456 2.80959 2.83315 2.85827 2.87207 2.89520 2.91750 2.93951 2.94540 2.95690 2.98820 2.99708 3.02839 3.04170 3.05124 3.06026 3.08010 3.08330 3.09869 3.11414 3.13027 3.15225 3.18609 3.20893 3.22289 3.26484 3.27219 3.29344 3.29683 3.31637 3.34661 3.35883 3.41512 3.41554 3.43174 3.44068 3.47780 3.54825 3.58312 3.60141 3.64092 3.67897 3.71182 3.80162 3.81579 3.81613 3.83558 3.84061 3.85020 3.92050 3.96429 4.01077 4.04096 4.07668 4.09826 4.14073 4.15208 4.18747 4.20702 4.28290 4.41275 4.47134 4.82560 4.92204 4.99113 5.03501 5.14379 5.16120 5.35011 5.35944 5.36845 5.62245 5.82242 5.85553 5.94253 23.54419 23.77568 23.79363 23.89480 23.91476 23.93487 23.94127 23.96067 24.00396 24.01655 24.07802 24.16562 24.23758 49.94548 50.00598 50.04151 50.08693 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 O H H H C H H O H H H H C H H H H -0.037530 -0.139442 0.231043 -0.147592 -0.037646 -0.010370 -0.169216 -0.140576 -0.374398 0.058583 -0.158792 -0.413709 0.532342 0.177568 0.176662 -0.348542 0.190687 0.225724 0.210243 -0.314086 0.191656 0.204592 -0.298986 0.171539 0.173669 0.174916 0.225516 -0.232079 0.181445 0.171576 0.170704 0.354499 1.00000 -0.8666 -0.7060 1.4388 1.8220 -67.3703 -70.9299 -88.0163 -7.4822 -6.3891 -2.8686 8.0685 4.5090 -12.5775 -7.4822 -6.3891 -2.8686 26.9147 23.1385 43.8131 9.2591 -45.0463 20.7489 -32.8512 -11.0564 -6.0824 16.6413 -3133.4690 -955.9296 -382.5392 -191.1071 -83.5756 -45.2977 1.5916 -118.9769 -42.7723 -625.6746 -634.8525 -260.6290 -6.8998 31.7019 6.1448 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365882 0.000000 2.391043 1.409130 0.000000 2.780948 2.441060 1.404713 0.000000 2.451446 2.830556 2.426973 1.383090 0.000000 1.422186 2.433078 2.793331 2.414788 1.422048 0.000000 3.871191 4.336495 3.776231 2.461322 1.511958 2.598568 0.000000 4.456915 5.274925 5.025876 3.845095 2.614139 3.052337 1.537834 0.000000 4.473197 5.458819 5.424847 4.393633 3.073618 3.096354 2.406179 1.419092 0.000000 3.768500 4.958851 5.285753 4.566816 3.227208 2.607663 3.200010 2.439412 1.407542 0.000000 2.400530 3.672621 4.200299 3.744086 2.516130 1.412265 3.100720 2.826603 2.451844 1.479271 0.000000 3.709101 4.812726 5.124103 4.450293 3.241410 2.725670 3.227187 2.437285 2.843893 2.546562 2.071384 0.000000 4.300441 5.228904 5.214100 4.256423 3.058976 3.090227 2.506814 1.532280 2.445808 2.794212 2.707107 1.222118 0.000000 1.084056 2.125493 3.379911 3.864690 3.425833 2.161004 4.746692 5.082731 4.929659 3.956261 2.573750 3.920040 4.752690 0.000000 2.146826 1.082274 2.151786 3.411960 3.912244 3.426381 5.416422 6.337356 6.479833 5.873065 4.545170 5.691866 6.208922 2.482058 0.000000 3.565579 2.316618 1.325508 2.409475 3.658461 4.116878 4.869669 6.223167 6.678930 6.594984 5.520651 6.388022 6.432503 4.439694 2.520208 0.000000 3.862373 3.421730 2.162695 1.082381 2.126330 3.393729 2.606915 4.124785 4.833106 5.269993 4.632736 5.119922 4.694441 4.945846 4.302982 2.694303 0.000000 4.472015 4.837751 4.155696 2.823751 2.134478 3.243651 1.094591 2.110517 2.559752 3.527686 3.713416 4.158466 3.423159 5.364644 5.900639 5.139978 2.758342 0.000000 4.454326 4.717851 3.956231 2.610633 2.120584 3.336287 1.093459 2.161494 3.340850 4.185752 3.968082 3.665983 2.792319 5.381636 5.760817 4.880348 2.423641 1.757896 0.000000 5.954968 6.686541 6.263611 4.959018 3.913511 4.553757 2.507386 1.522999 2.345231 3.640933 4.304904 3.633562 2.516252 6.605285 7.760748 7.359457 4.957381 2.673114 2.697913 0.000000 4.481796 5.763962 6.211949 5.538723 4.180819 3.443854 4.072092 3.014692 2.067463 1.093216 2.102291 2.577554 3.002653 4.466892 6.617855 7.534044 6.253078 4.473644 4.964290 4.013471 0.000000 3.965278 5.090873 5.462796 4.854937 3.643009 2.993521 3.769217 3.270413 2.029879 1.098691 2.064765 3.596878 3.854002 4.093711 5.938768 6.721797 5.573157 3.837425 4.837187 4.374374 1.767660 0.000000 5.305794 6.081242 5.920586 4.920602 3.939393 4.197166 3.198884 2.388166 3.548335 4.076448 3.979316 2.214202 1.311074 5.794501 7.032928 7.022621 5.161205 4.111030 3.034569 2.709270 4.179189 5.136718 0.000000 6.329414 6.917517 6.353406 5.019704 4.175144 4.996870 2.738961 2.170013 3.309492 4.531847 4.956344 4.024445 2.807627 7.054566 7.980296 7.344935 4.851936 3.015138 2.472565 1.088989 4.918702 5.320852 2.528899 0.000000 6.321514 6.977816 6.458667 5.116212 4.166629 4.918133 2.733907 2.128483 2.515419 3.921398 4.741020 4.479450 3.445776 7.021282 8.058555 7.498550 5.012784 2.439346 3.036521 1.090681 4.417921 4.414524 3.774271 1.777325 0.000000 6.552201 7.423260 7.143156 5.897098 4.748614 5.154981 3.459880 2.156272 2.625352 3.780571 4.627723 3.738915 2.736376 7.070202 8.479340 8.293896 5.984016 3.675003 3.702203 1.090724 3.855392 4.558031 2.831998 1.778708 1.774903 0.000000 2.518090 3.883749 4.715966 4.529978 3.439846 2.117973 4.161576 3.816734 3.370769 2.143947 1.087309 2.461253 3.419086 2.212679 4.563297 5.992334 5.499921 4.796243 4.972284 5.257389 2.335717 2.544197 4.619349 5.907294 5.745681 5.451796 0.000000 4.768650 3.646063 2.378949 2.809246 4.192014 5.019909 5.065174 6.549716 7.149749 7.327628 6.421617 7.110617 6.921743 5.730250 3.950341 1.430940 2.501173 5.178982 4.858022 7.454499 8.313854 7.482335 7.352447 7.296770 7.495201 8.471602 7.048023 0.000000 5.569459 4.328396 3.234965 3.867062 5.245309 5.982506 6.151587 7.633369 8.216007 8.345568 7.392123 8.112184 7.968589 6.452991 4.389666 2.014149 3.581856 6.245939 5.924760 8.534641 9.328059 8.460195 8.374498 8.352662 8.563546 9.554501 7.950927 1.086450 0.000000 4.995945 4.013603 2.695581 2.783890 4.094520 5.050592 4.809860 6.333920 6.832524 7.119570 6.398487 7.228615 6.941824 5.998756 4.451786 2.082183 2.301656 4.696005 4.692549 7.144997 8.160266 7.174982 7.442663 7.051059 7.032907 8.192116 7.120481 1.091681 1.782758 0.000000 5.000672 4.012543 2.711725 2.811608 4.132882 5.091639 4.811032 6.267467 7.064303 7.357030 6.461395 6.828562 6.537524 5.993716 4.431660 2.082088 2.303039 5.044049 4.384428 7.064532 8.296048 7.661362 6.787861 6.764164 7.194858 8.079367 7.135475 1.091898 1.782325 1.794460 0.000000 5.454778 6.245652 6.222665 5.387445 4.467474 4.526183 3.979182 3.238108 4.279268 4.561860 4.272292 2.285384 1.877872 5.822941 7.111996 7.300554 5.710821 4.962394 3.793488 3.667115 4.530204 5.649466 0.975378 3.471203 4.738548 3.675684 4.716863 7.722659 8.700439 7.935063 7.130050 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9072747 0.3112601 0.2784078 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= 1.40D-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. 9670 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3124985574. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 1.61D+02 9.01D+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= 1.51D+01 5.61D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 2.55D-01 5.77D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.73D-03 3.61D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 1.05D-05 2.88D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 4.81D-08 1.60D-05. 64 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.66D-10 8.41D-07. 17 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 5.35D-13 5.64D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.91D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 660 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.947 -20.117 215.176 5.197 3.654 137.269 244.689 -19.507 201.754 4.581 4.971 140.304 -3.40957124e-01 -2.77771113e-01 5.66052390e-01 2.87946845e+02 -2.01166131e+01 2.15176226e+02 5.19739716e+00 3.65449777e+00 1.37269398e+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 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 1 -0.000221230 0.001749625 0.000063255 0.000398703 -0.000747044 -0.001004704 0.000734730 -0.000112917 0.000511690 0.000073880 -0.000897889 -0.000360411 -0.001062930 0.000088763 0.001580601 0.003100308 -0.003451083 -0.001884527 0.000470364 0.000139973 -0.000244844 -0.001963047 -0.000541556 -0.007554236 -0.003138415 -0.004254695 -0.002919318 0.003009375 0.001071930 0.004695647 -0.012694393 0.002459966 -0.005316767 0.016924862 0.018427665 -0.036751240 0.009203021 -0.013862327 0.110041452 -0.000040776 0.000267198 -0.000133914 0.000064919 0.000083616 0.000021421 0.000035877 -0.000246484 -0.000061763 0.000269684 0.000287770 0.000038836 -0.000360964 0.000114926 -0.000116579 0.000511182 0.000077538 -0.000204675 0.000023273 0.000597270 -0.000485792 0.000359512 -0.000383519 -0.000013334 -0.000111277 0.001021039 -0.000776319 -0.010196261 0.006427245 -0.074292168 0.000260688 0.000179450 -0.000760739 -0.000253579 -0.000219530 -0.000180439 0.000082159 0.000358723 0.000009546 0.000336141 0.000135179 -0.000102810 0.000166102 -0.000027130 -0.000187585 -0.000068566 0.000115953 -0.000037559 -0.000053238 -0.000088000 0.000109567 -0.000023875 -0.000126648 -0.000036834 -0.005836230 -0.008645008 0.016354540 0.110041452 0.014708661 (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 Closed 1 1 1 -804.998857277031 -804.998858148778 -0.000000871746 -804.998858196041 -0.000000047263 -804.998858197286 -0.000000001245 -804.998858198344 -0.000000001058 -804.998858198432 -0.000000000088 -804.998858198453 -0.000000000022 -804.998858198 7 8.021019591897e+02 -4.393971193810e+03 1.520426213808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434686791 LenY= 15434515781 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 0.000 246.849 -20.873 202.235 6.022 4.951 138.308 (Enter /home/kwy/g16/l716.exe) Rotating derivatives to standard orientation. PT14067.100S 2022-01-21T20:52:45.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 C C C C C C C C O C C O C O C O C 0.140037 0.037220 0.231043 0.043095 -0.037646 -0.010370 0.266751 -0.140576 -0.374398 0.454831 0.066724 -0.413709 0.532342 -0.348542 0.206037 0.055514 0.291645 1.00000 -19.71517 -19.68961 -19.68247 -19.66275 -10.73165 -10.66043 -10.65512 -10.65173 -10.62590 -10.60843 -10.60021 -10.58916 -10.58821 -10.57596 -10.57181 -10.56747 -10.54629 -1.29848 -1.23541 -1.21357 -1.19322 -1.01387 -0.95977 -0.93349 -0.89973 -0.86370 -0.82436 -0.81392 -0.79435 -0.76145 -0.72519 -0.69949 -0.68518 -0.65022 -0.64477 -0.62598 -0.61871 -0.59429 -0.58004 -0.57585 -0.56896 -0.55449 -0.54712 -0.53922 -0.53141 -0.51663 -0.51019 -0.50313 -0.48994 -0.48375 -0.47201 -0.46236 -0.45903 -0.45655 -0.44612 -0.43916 -0.42618 -0.41486 -0.39528 -0.36511 -0.34227 -0.31649 -0.09251 -0.00953 0.00084 0.03382 0.05882 0.07163 0.07686 0.08813 0.10114 0.10978 0.11449 0.12498 0.13056 0.13581 0.14241 0.14637 0.15006 0.15624 0.16424 0.17089 0.17799 0.19346 0.19767 0.21287 0.22945 0.24145 0.25550 0.26447 0.27872 0.29034 0.29946 0.31640 0.32522 0.34366 0.34737 0.34853 0.35408 0.36455 0.36906 0.38237 0.38686 0.39616 0.40359 0.41040 0.41502 0.41787 0.42747 0.44850 0.45442 0.45832 0.46652 0.47514 0.48735 0.49020 0.49582 0.50041 0.50737 0.51130 0.52445 0.54166 0.55110 0.55909 0.56495 0.57343 0.58526 0.59295 0.60185 0.61132 0.61589 0.61616 0.61989 0.62595 0.63281 0.63881 0.63915 0.64465 0.65350 0.65796 0.66617 0.67356 0.68267 0.68776 0.69551 0.69968 0.72281 0.73715 0.74988 0.76609 0.78113 0.79974 0.80819 0.81632 0.83348 0.84740 0.85684 0.86386 0.88802 0.89499 0.92034 0.92380 0.92907 0.94798 0.96481 0.99033 0.99546 1.01036 1.03005 1.04147 1.04947 1.06093 1.07870 1.09996 1.11620 1.12028 1.13048 1.14161 1.15904 1.17850 1.18258 1.20503 1.22791 1.24506 1.25511 1.26946 1.27113 1.29825 1.33999 1.34972 1.36103 1.37160 1.38674 1.40297 1.41763 1.42646 1.43863 1.45370 1.46013 1.47271 1.47591 1.47865 1.49066 1.50075 1.51189 1.51441 1.53287 1.54281 1.55252 1.56193 1.57088 1.57661 1.57940 1.59478 1.60352 1.60655 1.61714 1.62400 1.63093 1.63832 1.64497 1.64976 1.67071 1.67588 1.69630 1.69913 1.70671 1.72146 1.73547 1.73764 1.76278 1.76458 1.77258 1.77930 1.79134 1.80823 1.82399 1.83531 1.85129 1.86683 1.87224 1.88464 1.91030 1.91798 1.92871 1.93744 1.95206 1.96421 1.98164 1.98579 2.00075 2.01836 2.03734 2.04300 2.04922 2.06113 2.08601 2.10562 2.10723 2.12395 2.13176 2.15883 2.16675 2.17542 2.19483 2.21923 2.22451 2.29008 2.29928 2.32323 2.33121 2.35017 2.37032 2.38632 2.40586 2.41766 2.43529 2.44691 2.45203 2.46802 2.47673 2.48659 2.49420 2.50763 2.52921 2.54297 2.55319 2.56838 2.57536 2.58002 2.59099 2.59991 2.60751 2.62132 2.62380 2.63871 2.65663 2.66032 2.69429 2.70249 2.70823 2.72959 2.74298 2.74946 2.78245 2.80737 2.83025 2.86017 2.87134 2.89590 2.91849 2.93647 2.94737 2.95956 2.98096 3.00229 3.03360 3.04447 3.05982 3.06876 3.08073 3.08359 3.10049 3.10863 3.11731 3.16263 3.17799 3.19578 3.21946 3.22842 3.27090 3.29257 3.29638 3.32479 3.35370 3.38430 3.41452 3.41965 3.42892 3.46910 3.48423 3.54649 3.58331 3.63056 3.64748 3.68388 3.70807 3.77716 3.80162 3.81542 3.83633 3.83931 3.84175 3.87755 3.95482 4.00712 4.03936 4.07752 4.09621 4.13281 4.14703 4.18925 4.20617 4.28334 4.40951 4.46858 4.82424 4.91956 4.98896 5.03104 5.15876 5.18209 5.34507 5.36531 5.37012 5.63589 5.82197 5.85350 5.88473 23.54286 23.77863 23.80071 23.89386 23.91176 23.93498 23.94086 23.96442 24.00689 24.01321 24.07311 24.16267 24.23487 49.93824 50.00415 50.04108 50.08558 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 O H H H C H H O H H H H C H H H H -0.034704 -0.139382 0.235322 -0.145824 -0.027223 -0.023872 -0.162092 -0.157721 -0.375278 0.049354 -0.153907 -0.370720 0.533231 0.178775 0.177889 -0.346259 0.191606 0.223830 0.210554 -0.307673 0.194061 0.210937 -0.329325 0.170103 0.171415 0.172600 0.228709 -0.232014 0.182280 0.172489 0.172439 0.330400 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 C C C C C C C C O C C O C O C O C 0.144072 0.038507 0.235322 0.045782 -0.027223 -0.023872 0.272292 -0.157721 -0.375278 0.454351 0.074802 -0.370720 0.533231 -0.346259 0.206445 0.001074 0.295194 1.00000 -1.09278511e-01 3.93904313e-01 -1.07648640e-02 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'] -0.3214 0.1592 0.9755 1.0394 -66.9105 -70.8437 -89.8299 -9.5974 -5.4320 -1.8810 8.9509 5.0176 -13.9685 -9.5974 -5.4320 -1.8810 32.5770 24.9918 35.8224 11.6114 -40.3384 19.0231 -29.6672 -6.6973 -7.5066 13.5726 -3152.3856 -951.5339 -401.0317 -211.0326 -80.1051 -49.0876 1.8731 -107.1477 -33.8459 -631.7439 -642.9823 -260.9591 0.2441 34.4969 -3.1826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -804.9988582 6.435E-9 4.889E-6 4.3647044,-7.3343564,2.969652,-8.4440523,-4.7340256,4.2028478 C01 [X(C13H15O4)] -0.3541358 -0.204372 0.0061826 0.|0.|0.|0.|0.|0. 0.000005420 0.000002963 0.000000328 0.000003353 0.000001198 -0.000000874 -0.000000687 -0.000000818 -0.000002407 -0.000001843 -0.000001312 -0.000002200 -0.000001471 0.000000543 -0.000000984 0.000001568 0.000000043 -0.000001273 0.000001551 -0.000002388 -0.000003107 -0.000000871 -0.000002390 0.000001808 0.000002721 0.000004315 -0.000001617 0.000004771 0.000003056 -0.000000401 0.000008558 0.000005357 0.000003454 0.000006152 0.000006521 -0.000005107 0.000007531 0.000003263 0.000021995 0.000007257 0.000004433 0.000001910 0.000003810 0.000001531 -0.000000946 -0.000002916 -0.000003314 -0.000004272 -0.000005039 -0.000003995 -0.000003905 -0.000001520 -0.000000835 -0.000002616 -0.000006351 -0.000002497 0.000001177 -0.000002916 0.000000264 0.000002122 0.000008145 0.000005812 0.000001560 0.000008495 0.000003655 -0.000003117 -0.000007491 -0.000005216 0.000008950 -0.000006698 -0.000002804 0.000002263 -0.000002699 -0.000002597 -0.000002341 -0.000003084 0.000001057 0.000004125 0.000008068 0.000005104 0.000002793 -0.000005609 -0.000004847 -0.000005026 -0.000006941 -0.000005802 -0.000006343 -0.000006049 -0.000005910 -0.000008609 -0.000008241 -0.000005589 -0.000002795 -0.000006976 0.000001200 0.000005455 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/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 16 1 1 1 12 1 1 16 1 1 1 1 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 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 0 1 1 0 1 1 1 1 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 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Carbonyl_Prot_TS1.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 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3659 1.4222 1.0841 1.4091 1.0823 1.4047 1.3255 1.3831 1.0824 1.422 1.512 1.4123 1.5378 1.0946 1.0935 1.4191 1.5323 1.523 1.4075 1.4793 1.0932 1.0987 2.0714 1.0873 1.2221 1.3111 1.4309 1.089 1.0907 1.0907 0.9754 1.0864 1.0917 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.5289 119.9155 118.518 118.9928 122.1188 118.8817 120.343 115.77 123.8701 121.0476 120.2625 118.6777 118.8166 116.3929 124.6406 119.0613 115.7543 125.1807 117.9944 108.8945 107.8805 105.3505 109.2984 106.9135 108.8605 109.476 110.0054 111.8742 105.6597 110.8882 119.3118 116.2548 110.905 107.54 108.6869 105.4858 107.5005 128.7836 101.2774 115.23 90.057 112.4035 97.4608 107.7584 124.0846 114.0363 121.8323 119.2722 111.2742 107.9041 110.0734 109.2559 109.3784 108.9085 109.5567 105.4601 110.539 110.5177 109.8657 109.8099 110.5304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 31 -2.8631 178.0921 179.3971 0.3522 5.3895 -175.2793 -176.84 2.4912 -1.0895 -179.6495 177.9866 -0.5734 2.5061 -176.2022 -179.0557 2.2359 178.8875 0.3842 0.0549 -175.7022 178.7833 3.0261 -3.8836 176.8534 171.4961 -7.7669 168.0169 -72.061 43.6303 -7.4641 112.4579 -131.8507 147.3917 -113.3121 -9.4062 -33.3235 65.9726 169.8786 65.9289 -56.6468 -178.7351 -55.8224 -178.3981 59.5136 -170.3907 67.0337 -55.0547 -87.2456 33.873 154.641 86.793 -90.7536 -33.9686 148.4848 -151.6491 30.8043 57.1643 -62.6841 178.5892 174.5093 54.6608 -64.0658 -64.0824 176.0691 57.3425 27.9361 -96.8718 145.8491 39.7338 -64.8426 -162.9401 165.6666 61.0901 -37.0074 -79.302 176.1215 78.024 -69.606 60.1047 172.7181 -13.3999 163.9627 176.2683 -1.3401 178.817 60.1232 -62.5665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02354 0.00134 0.00311 0.00394 0.00477 0.00593 0.01270 0.01415 0.01470 0.01885 0.01936 0.02113 0.02116 0.02188 0.02204 0.02304 0.02802 0.02835 0.03474 0.03512 0.03805 0.04238 0.04377 0.04490 0.04797 0.04940 0.06249 0.06586 0.07978 0.08415 0.08455 0.08618 0.08798 0.09581 0.09991 0.10568 0.10839 0.11276 0.11752 0.12073 0.12682 0.12694 0.13358 0.14684 0.15446 0.16361 0.16955 0.17528 0.18713 0.18869 0.19026 0.19277 0.19870 0.20638 0.22254 0.22568 0.26032 0.27128 0.27558 0.29214 0.29655 0.30527 0.31451 0.32826 0.33287 0.33829 0.34049 0.34296 0.34393 0.34820 0.35016 0.35081 0.35402 0.35547 0.35622 0.35898 0.36366 0.36532 0.36820 0.37108 0.37515 0.40261 0.43092 0.45484 0.46724 0.46990 0.51356 0.54071 0.58563 0.76378 R23 D36 D69 D33 D75 1 -0.80752 -0.19772 0.19727 -0.18679 0.17304 A41 D72 D49 D50 R12 Angle between quadratic step and forces= 78.03 degrees. 1 2 0.00031287 0.00000006 0.00000003 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 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 2.58114 2.68754 2.04857 2.66287 2.04520 2.65452 2.50485 2.61366 2.04540 2.68728 2.85719 2.66879 2.90609 2.06848 2.06634 2.68170 2.89559 2.87805 2.65987 2.79542 2.06588 2.07622 3.91435 2.05472 2.30947 2.47757 2.70408 2.05789 2.06109 2.06117 1.84320 2.05309 2.06298 2.06339 2.12108 2.09292 2.06853 2.07682 2.13137 2.07488 2.10038 2.02057 2.16194 2.11268 2.09898 2.07132 2.07374 2.03144 2.17539 2.07801 2.02029 2.18482 2.05939 1.90057 1.88287 1.83871 1.90762 1.86599 1.89997 1.91072 1.91996 1.95257 1.84411 1.93536 2.08238 2.02903 1.93566 1.87693 1.89694 1.84108 1.87624 2.24770 1.76762 2.01114 1.57179 1.96181 1.70101 1.88074 2.16569 1.99031 2.12637 2.08169 1.94210 1.88328 1.92114 1.90687 1.90901 1.90081 1.91213 1.84063 1.92927 1.92890 1.91752 1.91654 1.92912 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00006 -0.00001 -0.00007 -0.00018 -0.00002 -0.00013 0.00008 0.00009 0.00003 0.00004 -0.00007 -0.00005 -0.00008 -0.00006 -0.00013 -0.00012 -0.00001 -0.00004 -0.00003 -0.00006 0.00008 0.00021 0.00011 0.00024 -0.00043 -0.00046 -0.00043 -0.00046 -0.00049 -0.00046 0.00014 0.00015 0.00013 0.00002 0.00003 0.00000 0.00035 0.00036 0.00034 0.00035 0.00036 0.00034 0.00035 0.00036 0.00034 0.00018 0.00020 0.00017 0.00006 0.00005 0.00004 0.00003 0.00009 0.00008 0.00022 0.00021 0.00021 0.00023 0.00022 0.00022 0.00018 0.00016 0.00017 -0.00031 -0.00028 -0.00028 0.00011 0.00015 0.00013 0.00007 0.00011 0.00009 0.00007 0.00010 0.00008 0.00003 0.00009 0.00006 -0.00016 -0.00014 0.00004 0.00002 0.00011 0.00011 0.00011 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00012 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00006 -0.00001 -0.00007 -0.00018 -0.00002 -0.00013 0.00008 0.00009 0.00003 0.00004 -0.00007 -0.00005 -0.00008 -0.00006 -0.00013 -0.00012 -0.00001 -0.00004 -0.00003 -0.00006 0.00008 0.00021 0.00011 0.00024 -0.00043 -0.00046 -0.00043 -0.00046 -0.00049 -0.00046 0.00014 0.00015 0.00013 0.00002 0.00003 0.00000 0.00035 0.00036 0.00034 0.00035 0.00036 0.00034 0.00035 0.00036 0.00034 0.00018 0.00020 0.00017 0.00006 0.00005 0.00004 0.00003 0.00009 0.00008 0.00022 0.00021 0.00021 0.00023 0.00022 0.00022 0.00018 0.00016 0.00017 -0.00031 -0.00028 -0.00028 0.00011 0.00015 0.00013 0.00007 0.00011 0.00009 0.00007 0.00010 0.00008 0.00003 0.00009 0.00006 -0.00016 -0.00014 0.00004 0.00002 0.00011 0.00011 0.00011 2.58114 2.68754 2.04857 2.66287 2.04520 2.65452 2.50485 2.61366 2.04541 2.68727 2.85718 2.66881 2.90610 2.06848 2.06633 2.68169 2.89558 2.87805 2.65988 2.79542 2.06588 2.07623 3.91423 2.05472 2.30946 2.47758 2.70408 2.05789 2.06109 2.06117 1.84320 2.05309 2.06297 2.06339 2.12108 2.09292 2.06853 2.07682 2.13138 2.07488 2.10038 2.02056 2.16195 2.11268 2.09897 2.07133 2.07374 2.03146 2.17537 2.07801 2.02030 2.18480 2.05938 1.90059 1.88288 1.83869 1.90762 1.86600 1.89999 1.91075 1.91997 1.95254 1.84409 1.93536 2.08239 2.02906 1.93562 1.87695 1.89692 1.84108 1.87624 2.24776 1.76756 2.01112 1.57183 1.96178 1.70102 1.88074 2.16567 1.99032 2.12638 2.08170 1.94210 1.88329 1.92112 1.90688 1.90902 1.90081 1.91220 1.84062 1.92929 1.92889 1.91751 1.91654 1.92911 -0.04998 3.10834 3.13101 0.00614 0.09399 -3.05938 -3.08646 0.04335 -0.01894 -3.13539 3.10648 -0.00997 0.04367 -3.07536 -3.12519 0.03896 3.12205 0.00659 0.00095 -3.06662 3.12033 0.05276 -0.06770 3.08688 2.99328 -0.13532 2.93201 -1.25816 0.76106 -0.13074 1.96227 -2.30169 2.57261 -1.97752 -0.16404 -0.58159 1.15147 2.96494 1.15102 -0.98831 -3.11917 -0.97393 -3.11327 1.03905 -2.97353 1.17032 -0.96054 -1.52255 0.59140 2.69916 1.51489 -1.58390 -0.59282 2.59158 -2.64668 0.53771 0.99792 -1.09384 3.11718 3.04599 0.95423 -1.11794 -1.11827 3.07315 1.00098 0.48727 -1.69101 2.54527 0.69360 -1.13157 -2.84372 2.89150 1.06633 -0.64582 -1.38402 3.07400 1.36186 -1.21483 1.04911 3.01456 -0.23403 2.86155 3.07650 -0.02337 3.12105 1.04946 -1.09189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001263 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.839632e-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 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 12 27 13 23 28 24 25 26 32 29 30 31 1.3659 1.4222 1.0841 1.4091 1.0823 1.4047 1.3255 1.3831 1.0824 1.422 1.512 1.4123 1.5378 1.0946 1.0935 1.4191 1.5323 1.523 1.4075 1.4793 1.0932 1.0987 2.0714 1.0873 1.2221 1.3111 1.4309 1.089 1.0907 1.0907 0.9754 1.0864 1.0917 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 12 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 121.5289 119.9155 118.518 118.9928 122.1188 118.8817 120.343 115.77 123.8701 121.0476 120.2625 118.6777 118.8166 116.3929 124.6406 119.0613 115.7543 125.1807 117.9944 108.8945 107.8805 105.3505 109.2984 106.9135 108.8605 109.476 110.0054 111.8742 105.6597 110.8882 119.3118 116.2548 110.905 107.54 108.6869 105.4858 107.5005 128.7836 101.2774 115.23 90.057 112.4035 97.4608 107.7584 124.0846 114.0363 121.8323 119.2722 111.2742 107.9041 110.0734 109.2559 109.3784 108.9085 109.5567 105.4601 110.539 110.5177 109.8657 109.8099 110.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 27 11 11 8 12 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 13 13 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 23 23 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 12 27 10 12 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 6 12 27 6 12 27 13 13 13 8 23 32 32 29 30 -2.8631 178.0921 179.3971 0.3522 5.3895 -175.2793 -176.84 2.4912 -1.0895 -179.6495 177.9866 -0.5734 2.5061 -176.2022 -179.0557 2.2359 178.8875 0.3842 0.0549 -175.7022 178.7833 3.0261 -3.8836 176.8534 171.4961 -7.7669 168.0169 -72.061 43.6303 -7.4641 112.4579 -131.8507 147.3917 -113.3121 -9.4062 -33.3235 65.9726 169.8786 65.9289 -56.6468 -178.7351 -55.8224 -178.3981 59.5136 -170.3907 67.0337 -55.0547 -87.2456 33.873 154.641 86.793 -90.7536 -33.9686 148.4848 -151.6491 30.8043 57.1643 -62.6841 178.5892 174.5093 54.6608 -64.0658 -64.0824 176.0691 57.3425 27.9361 -96.8718 145.8491 39.7338 -64.8426 -162.9401 165.6666 61.0901 -37.0074 -79.302 176.1215 78.024 -69.606 60.1047 172.7181 -13.3999 163.9627 176.2683 -1.3401 178.817 60.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1266.4496609075 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 1.365882 0.000000 2.391043 1.409130 0.000000 2.780948 2.441060 1.404713 0.000000 2.451446 2.830556 2.426973 1.383090 0.000000 1.422186 2.433078 2.793331 2.414788 1.422048 0.000000 3.871191 4.336495 3.776231 2.461322 1.511958 2.598568 0.000000 4.456915 5.274925 5.025876 3.845095 2.614139 3.052337 1.537834 0.000000 4.473197 5.458819 5.424847 4.393633 3.073618 3.096354 2.406179 1.419092 0.000000 3.768500 4.958851 5.285753 4.566816 3.227208 2.607663 3.200010 2.439412 1.407542 0.000000 2.400530 3.672621 4.200299 3.744086 2.516130 1.412265 3.100720 2.826603 2.451844 1.479271 0.000000 3.709101 4.812726 5.124103 4.450293 3.241410 2.725670 3.227187 2.437285 2.843893 2.546562 2.071384 0.000000 4.300441 5.228904 5.214100 4.256423 3.058976 3.090227 2.506814 1.532280 2.445808 2.794212 2.707107 1.222118 0.000000 1.084056 2.125493 3.379911 3.864690 3.425833 2.161004 4.746692 5.082731 4.929659 3.956261 2.573750 3.920040 4.752690 0.000000 2.146826 1.082274 2.151786 3.411960 3.912244 3.426381 5.416422 6.337356 6.479833 5.873065 4.545170 5.691866 6.208922 2.482058 0.000000 3.565579 2.316618 1.325508 2.409475 3.658461 4.116878 4.869669 6.223167 6.678930 6.594984 5.520651 6.388022 6.432503 4.439694 2.520208 0.000000 3.862373 3.421730 2.162695 1.082381 2.126330 3.393729 2.606915 4.124785 4.833106 5.269993 4.632736 5.119922 4.694441 4.945846 4.302982 2.694303 0.000000 4.472015 4.837751 4.155696 2.823751 2.134478 3.243651 1.094591 2.110517 2.559752 3.527686 3.713416 4.158466 3.423159 5.364644 5.900639 5.139978 2.758342 0.000000 4.454326 4.717851 3.956231 2.610633 2.120584 3.336287 1.093459 2.161494 3.340850 4.185752 3.968082 3.665983 2.792319 5.381636 5.760817 4.880348 2.423641 1.757896 0.000000 5.954968 6.686541 6.263611 4.959018 3.913511 4.553757 2.507386 1.522999 2.345231 3.640933 4.304904 3.633562 2.516252 6.605285 7.760748 7.359457 4.957381 2.673114 2.697913 0.000000 4.481796 5.763962 6.211949 5.538723 4.180819 3.443854 4.072092 3.014692 2.067463 1.093216 2.102291 2.577554 3.002653 4.466892 6.617855 7.534044 6.253078 4.473644 4.964290 4.013471 0.000000 3.965278 5.090873 5.462796 4.854937 3.643009 2.993521 3.769217 3.270413 2.029879 1.098691 2.064765 3.596878 3.854002 4.093711 5.938768 6.721797 5.573157 3.837425 4.837187 4.374374 1.767660 0.000000 5.305794 6.081242 5.920586 4.920602 3.939393 4.197166 3.198884 2.388166 3.548335 4.076448 3.979316 2.214202 1.311074 5.794501 7.032928 7.022621 5.161205 4.111030 3.034569 2.709270 4.179189 5.136718 0.000000 6.329414 6.917517 6.353406 5.019704 4.175144 4.996870 2.738961 2.170013 3.309492 4.531847 4.956344 4.024445 2.807627 7.054566 7.980296 7.344935 4.851936 3.015138 2.472565 1.088989 4.918702 5.320852 2.528899 0.000000 6.321514 6.977816 6.458667 5.116212 4.166629 4.918133 2.733907 2.128483 2.515419 3.921398 4.741020 4.479450 3.445776 7.021282 8.058555 7.498550 5.012784 2.439346 3.036521 1.090681 4.417921 4.414524 3.774271 1.777325 0.000000 6.552201 7.423260 7.143156 5.897098 4.748614 5.154981 3.459880 2.156272 2.625352 3.780571 4.627723 3.738915 2.736376 7.070202 8.479340 8.293896 5.984016 3.675003 3.702203 1.090724 3.855392 4.558031 2.831998 1.778708 1.774903 0.000000 2.518090 3.883749 4.715966 4.529978 3.439846 2.117973 4.161576 3.816734 3.370769 2.143947 1.087309 2.461253 3.419086 2.212679 4.563297 5.992334 5.499921 4.796243 4.972284 5.257389 2.335717 2.544197 4.619349 5.907294 5.745681 5.451796 0.000000 4.768650 3.646063 2.378949 2.809246 4.192014 5.019909 5.065174 6.549716 7.149749 7.327628 6.421617 7.110617 6.921743 5.730250 3.950341 1.430940 2.501173 5.178982 4.858022 7.454499 8.313854 7.482335 7.352447 7.296770 7.495201 8.471602 7.048023 0.000000 5.569459 4.328396 3.234965 3.867062 5.245309 5.982506 6.151587 7.633369 8.216007 8.345568 7.392123 8.112184 7.968589 6.452991 4.389666 2.014149 3.581856 6.245939 5.924760 8.534641 9.328059 8.460195 8.374498 8.352662 8.563546 9.554501 7.950927 1.086450 0.000000 4.995945 4.013603 2.695581 2.783890 4.094520 5.050592 4.809860 6.333920 6.832524 7.119570 6.398487 7.228615 6.941824 5.998756 4.451786 2.082183 2.301656 4.696005 4.692549 7.144997 8.160266 7.174982 7.442663 7.051059 7.032907 8.192116 7.120481 1.091681 1.782758 0.000000 5.000672 4.012543 2.711725 2.811608 4.132882 5.091639 4.811032 6.267467 7.064303 7.357030 6.461395 6.828562 6.537524 5.993716 4.431660 2.082088 2.303039 5.044049 4.384428 7.064532 8.296048 7.661362 6.787861 6.764164 7.194858 8.079367 7.135475 1.091898 1.782325 1.794460 0.000000 5.454778 6.245652 6.222665 5.387445 4.467474 4.526183 3.979182 3.238108 4.279268 4.561860 4.272292 2.285384 1.877872 5.822941 7.111996 7.300554 5.710821 4.962394 3.793488 3.667115 4.530204 5.649466 0.975378 3.471203 4.738548 3.675684 4.716863 7.722659 8.700439 7.935063 7.130050 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9072747 0.3112601 0.2784078 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= 1.40D-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 -804.998858198458 -804.998858198 1 8.021019609436e+02 -4.393971196657e+03 1.520426214902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434686791 LenY= 15434515781 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. Keep R1 ints in memory in canonical form, NReq=3124985574. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 1.63D+02 9.14D+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= 1.53D+01 5.74D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 2.64D-01 5.95D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.83D-03 3.97D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 1.10D-05 3.23D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 4.90D-08 2.19D-05. 65 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.78D-10 1.50D-06. 17 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 6.12D-13 7.73D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 2.40D-15 7.05D-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 214.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.065 -22.394 215.419 6.951 3.694 135.690 246.849 -20.873 202.235 6.022 4.951 138.308 (Enter /home/kwy/g16/l716.exe) PT6356.200S 2022-01-21T20:59:24.000 -19.71517 -19.68961 -19.68247 -19.66275 -10.73165 -10.66043 -10.65512 -10.65173 -10.62591 -10.60843 -10.60021 -10.58916 -10.58821 -10.57596 -10.57181 -10.56747 -10.54629 -1.29848 -1.23541 -1.21357 -1.19322 -1.01387 -0.95977 -0.93349 -0.89973 -0.86370 -0.82436 -0.81392 -0.79436 -0.76145 -0.72519 -0.69949 -0.68518 -0.65022 -0.64478 -0.62598 -0.61871 -0.59429 -0.58004 -0.57585 -0.56896 -0.55449 -0.54712 -0.53922 -0.53141 -0.51663 -0.51019 -0.50313 -0.48994 -0.48375 -0.47201 -0.46236 -0.45903 -0.45655 -0.44612 -0.43916 -0.42618 -0.41486 -0.39528 -0.36511 -0.34227 -0.31649 -0.09251 -0.00953 0.00084 0.03382 0.05882 0.07163 0.07686 0.08813 0.10114 0.10978 0.11449 0.12498 0.13056 0.13581 0.14241 0.14637 0.15006 0.15624 0.16424 0.17089 0.17799 0.19346 0.19767 0.21287 0.22945 0.24145 0.25550 0.26447 0.27872 0.29034 0.29946 0.31640 0.32522 0.34366 0.34737 0.34853 0.35408 0.36455 0.36906 0.38237 0.38686 0.39616 0.40359 0.41040 0.41502 0.41787 0.42747 0.44850 0.45442 0.45832 0.46652 0.47514 0.48735 0.49020 0.49582 0.50041 0.50737 0.51130 0.52445 0.54166 0.55110 0.55909 0.56495 0.57343 0.58526 0.59295 0.60185 0.61132 0.61589 0.61616 0.61989 0.62595 0.63281 0.63881 0.63915 0.64465 0.65350 0.65796 0.66617 0.67356 0.68267 0.68776 0.69551 0.69968 0.72281 0.73715 0.74988 0.76609 0.78113 0.79974 0.80819 0.81632 0.83348 0.84740 0.85684 0.86386 0.88802 0.89499 0.92034 0.92380 0.92907 0.94798 0.96481 0.99033 0.99546 1.01036 1.03005 1.04147 1.04947 1.06093 1.07870 1.09996 1.11620 1.12028 1.13048 1.14161 1.15904 1.17850 1.18258 1.20503 1.22791 1.24506 1.25511 1.26946 1.27113 1.29825 1.33999 1.34972 1.36103 1.37160 1.38674 1.40297 1.41763 1.42646 1.43863 1.45370 1.46013 1.47271 1.47591 1.47865 1.49066 1.50075 1.51189 1.51441 1.53287 1.54281 1.55252 1.56193 1.57088 1.57661 1.57940 1.59478 1.60352 1.60655 1.61714 1.62400 1.63093 1.63832 1.64497 1.64976 1.67071 1.67588 1.69630 1.69913 1.70671 1.72146 1.73547 1.73764 1.76278 1.76458 1.77258 1.77930 1.79134 1.80823 1.82399 1.83531 1.85129 1.86683 1.87224 1.88464 1.91030 1.91798 1.92871 1.93744 1.95206 1.96421 1.98164 1.98579 2.00075 2.01836 2.03734 2.04300 2.04922 2.06113 2.08601 2.10562 2.10723 2.12395 2.13176 2.15883 2.16675 2.17542 2.19483 2.21923 2.22451 2.29008 2.29928 2.32323 2.33121 2.35017 2.37032 2.38632 2.40586 2.41766 2.43529 2.44691 2.45203 2.46802 2.47673 2.48659 2.49420 2.50763 2.52921 2.54297 2.55319 2.56838 2.57536 2.58002 2.59099 2.59991 2.60751 2.62132 2.62380 2.63871 2.65663 2.66032 2.69429 2.70249 2.70823 2.72959 2.74298 2.74946 2.78245 2.80737 2.83025 2.86017 2.87134 2.89590 2.91849 2.93647 2.94737 2.95956 2.98096 3.00229 3.03360 3.04447 3.05982 3.06876 3.08073 3.08359 3.10049 3.10863 3.11731 3.16263 3.17799 3.19578 3.21946 3.22842 3.27090 3.29257 3.29638 3.32479 3.35370 3.38430 3.41452 3.41965 3.42892 3.46910 3.48423 3.54649 3.58331 3.63056 3.64748 3.68388 3.70807 3.77716 3.80162 3.81542 3.83633 3.83931 3.84175 3.87755 3.95482 4.00712 4.03936 4.07752 4.09621 4.13280 4.14703 4.18925 4.20617 4.28334 4.40951 4.46858 4.82424 4.91956 4.98896 5.03104 5.15876 5.18209 5.34507 5.36531 5.37012 5.63589 5.82197 5.85350 5.88473 23.54286 23.77863 23.80071 23.89386 23.91176 23.93498 23.94086 23.96442 24.00689 24.01321 24.07311 24.16267 24.23487 49.93824 50.00415 50.04108 50.08558 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 O H H H C H H O H H H H C H H H H -0.034704 -0.139382 0.235322 -0.145824 -0.027222 -0.023872 -0.162091 -0.157722 -0.375278 0.049354 -0.153908 -0.370720 0.533231 0.178775 0.177889 -0.346259 0.191606 0.223830 0.210554 -0.307673 0.194061 0.210937 -0.329325 0.170103 0.171415 0.172600 0.228709 -0.232014 0.182280 0.172489 0.172439 0.330400 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 C C C C C C C C O C C O C O C O C 0.144071 0.038507 0.235322 0.045782 -0.027222 -0.023872 0.272292 -0.157722 -0.375278 0.454351 0.074801 -0.370720 0.533231 -0.346259 0.206445 0.001074 0.295194 1.00000 -1.26446705e-01 6.26215092e-02 3.83805260e-01 2.91064975e+02 -2.23942147e+01 2.15419014e+02 6.95060324e+00 3.69377963e+00 1.35689836e+02 -327.4003 -9.1116 -0.0008 -0.0004 0.0006 15.8900 21.5494 47.4994 73.0967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -327.3987 43.8065 72.4710 111.2948 134.1618 156.6265 169.2214 197.1613 250.7725 257.0073 269.2997 277.6752 318.1187 324.4452 349.4257 384.9986 399.7907 429.9262 457.4597 473.2842 514.1387 539.5998 570.6872 623.7309 636.4484 655.8429 696.5261 737.4228 756.2157 776.8994 806.0006 844.5738 850.9607 865.5844 893.7041 917.3970 936.1809 979.4106 1000.4780 1008.4406 1026.5952 1074.5727 1091.4247 1132.4569 1141.9090 1179.9403 1182.7626 1196.5872 1209.7233 1215.2703 1223.9020 1242.5668 1263.9006 1283.3070 1302.2472 1327.1379 1340.4894 1377.3879 1395.9815 1412.3717 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