Gaussian 16 GINC-KWY-DESKTOP KWY Title ES64L-G16RevA.03 27-Oct-2021 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) FOpt #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 220.13670000000008 1 1 AuxInfo=1/0/N:20,29,1,6,2,4,7,10,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,17.3/rA:32C3C3C3C3C3C3CCO3CCOC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/PTSB/IM_epoxonium.log chk=IM_epoxonium.chk #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 1/18=20,19=15,26=3,38=1/1,3 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=1,72=9,74=-55/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 1 12 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 1.0078250 12.0000000 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 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.3817 1.3957 1.0839 1.401 1.0834 1.3943 1.351 1.4 1.082 1.3906 1.5144 1.0843 1.5441 1.0921 1.0912 1.4912 1.5293 1.5163 1.5038 1.5142 1.4531 1.0822 1.0844 1.3614 1.0827 1.3781 1.1777 1.4203 1.0912 1.0896 1.0917 1.0876 1.0942 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 8 9 9 11 11 21 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 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 9 10 10 10 10 10 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 27 12 27 27 13 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 120.4097 119.662 119.9283 119.8492 121.6808 118.4597 120.0474 115.7141 124.2385 119.7278 120.5714 119.6987 119.93 120.9408 119.0765 119.9878 120.2125 119.7978 113.0717 111.2306 109.2671 106.0852 109.515 107.4878 110.7276 112.8561 115.7446 101.9804 105.1694 109.2156 118.2843 107.648 109.4072 113.5738 120.2934 118.071 118.568 107.4456 113.5859 117.741 124.7296 115.8828 112.1832 109.6136 127.7057 122.6286 117.9851 107.9476 110.0628 111.0857 109.1933 109.0947 109.4184 105.9336 111.128 111.1259 109.3723 109.4379 109.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 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 5 5 5 18 18 18 19 19 19 7 7 13 13 20 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 8 21 21 22 22 9 10 27 11 11 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 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 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 12 12 12 13 13 29 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 11 10 11 10 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 21 22 12 27 12 27 12 27 13 13 13 8 23 30 31 32 -1.4691 179.7142 178.6066 -0.2101 0.0057 -179.4922 179.9298 0.4319 1.0196 -178.9596 179.8742 -0.105 0.8832 -178.5827 -179.1395 1.3946 177.7382 -2.2401 -2.343 174.9909 177.1276 -5.5385 1.9066 -178.5934 -175.4769 4.0231 -68.973 50.2729 168.7826 108.3832 -132.3708 -13.8611 -24.9241 -138.5248 94.6203 -147.0964 99.3028 -27.552 97.1816 -16.4192 -143.2741 -64.2804 -126.3779 56.0407 -6.0568 170.0026 107.9051 129.0192 -53.5792 10.198 -172.4004 -100.7329 76.6687 62.7395 -56.3511 -177.6941 -174.7229 66.1865 -55.1565 -65.9235 174.9859 53.6429 151.5443 16.5614 0.2216 -129.3092 -167.5987 -2.8659 -7.6795 157.0533 6.725 -58.9753 134.943 -11.0057 171.4352 -178.8748 62.4307 -60.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 413 A 396 A 664 413 1261.3080638009 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= 1.80D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. local minimum Step number 31 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00470 0.00657 0.00910 0.01043 0.01660 0.01755 0.01930 0.02050 0.02115 0.02168 0.02206 0.02232 0.02244 0.02398 0.02667 0.02980 0.03451 0.03780 0.04146 0.04436 0.05130 0.05369 0.05724 0.06053 0.06623 0.07393 0.08404 0.09675 0.10109 0.10683 0.11750 0.11832 0.12303 0.13510 0.15431 0.15817 0.15927 0.15981 0.15998 0.16003 0.16011 0.16025 0.16159 0.16462 0.17052 0.20295 0.21610 0.22383 0.22537 0.23568 0.23713 0.24703 0.24823 0.25585 0.27458 0.28241 0.28458 0.29442 0.30616 0.31421 0.33155 0.33987 0.34302 0.34336 0.34425 0.34609 0.34895 0.34956 0.35095 0.35244 0.35274 0.35535 0.35563 0.35582 0.35730 0.36120 0.36978 0.38043 0.42255 0.42536 0.43530 0.45575 0.46576 0.47298 0.48028 0.48249 0.49931 0.57200 1.16370 -1.15965959e-07 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 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 2.61388 2.63684 2.04781 2.64599 2.04735 2.63599 2.55403 2.64324 2.04621 2.62796 2.85206 2.05031 2.88238 2.06633 2.06490 2.82491 2.88668 2.86435 2.84280 2.86727 2.74597 2.04497 2.04959 2.57279 2.04599 2.60550 2.22676 2.68397 2.06278 2.05937 2.06257 2.05551 2.06733 2.06662 2.10365 2.08589 2.09363 2.09407 2.12184 2.06724 2.09168 2.02248 2.16902 2.08988 2.11256 2.08072 2.09911 2.09156 2.09247 2.08794 2.09761 2.09738 1.97779 1.93886 1.92622 1.83183 1.91812 1.86583 1.93335 1.95658 2.02529 1.78338 1.83218 1.91368 2.07022 1.87107 1.90504 1.98320 2.08944 2.07050 2.07020 1.87772 1.98206 2.06373 2.17195 2.01899 1.95688 1.91039 2.22894 2.14257 2.05884 1.88984 1.91626 1.93471 1.91007 1.90128 1.91136 1.84865 1.93874 1.94020 1.90890 1.90951 1.91644 -0.00512 -3.13776 3.12942 -0.00322 0.00229 3.11971 -3.13222 -0.01480 0.00066 -3.13769 3.13358 -0.00477 0.00656 -3.12667 -3.13857 0.01138 -3.12795 0.01705 -0.00941 3.12215 3.12397 -0.02765 0.00500 -3.11242 -3.12655 0.03921 -1.55655 0.50063 2.56704 1.57505 -2.65095 -0.58455 -1.08057 -3.06028 1.00571 3.08415 1.10444 -1.11276 1.08345 -0.89626 -3.11346 -1.12914 -2.20833 0.95787 -0.12132 2.95527 1.87608 2.27320 -0.92224 0.20257 -2.99287 -1.73409 1.35365 1.04897 -1.03550 3.13360 -3.09378 1.10493 -1.00916 -1.18944 3.00927 0.89519 2.66840 0.31478 0.00610 -2.25160 -2.92669 -0.05095 -0.13378 2.74196 0.13146 -1.01631 2.36808 -0.21696 2.97529 3.13149 1.06046 -1.07915 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00001 -0.00001 0.00001 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00004 -0.00001 -0.00007 0.00000 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00007 0.00005 0.00006 0.00001 -0.00001 -0.00000 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00005 0.00004 0.00005 0.00005 0.00006 0.00006 -0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00002 -0.00010 -0.00000 0.00001 0.00005 -0.00003 0.00000 0.00003 0.00010 -0.00008 -0.00001 0.00002 -0.00011 0.00004 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00007 0.00007 -0.00003 -0.00009 0.00013 0.00002 0.00002 -0.00004 -0.00004 -0.00010 0.00014 0.00001 -0.00007 0.00006 0.00024 -0.00009 -0.00012 -0.00005 -0.00002 0.00005 0.00012 -0.00014 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00008 0.00010 -0.00002 0.00016 -0.00014 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00018 0.00005 -0.00009 0.00008 -0.00008 0.00003 0.00002 -0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00006 0.00003 -0.00010 -0.00008 -0.00004 -0.00001 0.00003 0.00007 -0.00006 -0.00002 0.00003 -0.00008 -0.00002 -0.00013 -0.00001 0.00003 -0.00012 0.00006 -0.00001 0.00017 0.00016 0.00014 -0.00002 -0.00004 -0.00021 -0.00018 -0.00026 -0.00003 -0.00001 -0.00009 -0.00019 -0.00015 -0.00005 -0.00018 -0.00014 -0.00003 -0.00020 -0.00015 -0.00005 -0.00000 0.00006 -0.00012 -0.00006 -0.00011 -0.00004 0.00017 0.00002 0.00010 -0.00005 0.00007 -0.00008 -0.00019 -0.00006 -0.00007 -0.00000 0.00012 0.00011 -0.00001 0.00011 0.00011 0.00004 0.00022 -0.00001 -0.00004 -0.00010 -0.00013 -0.00010 -0.00013 0.00008 0.00008 0.00012 -0.00013 0.00001 -0.00022 -0.00026 -0.00027 -0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00002 -0.00009 0.00000 0.00002 0.00006 -0.00003 0.00000 0.00003 0.00009 -0.00007 -0.00001 0.00002 -0.00011 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00007 0.00007 -0.00004 -0.00011 0.00015 0.00002 0.00002 -0.00005 -0.00004 -0.00009 0.00013 0.00001 -0.00007 0.00006 0.00020 -0.00008 -0.00011 -0.00006 0.00000 0.00004 0.00013 -0.00013 -0.00000 -0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00009 0.00010 -0.00002 0.00017 -0.00014 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00021 0.00004 -0.00009 0.00008 -0.00008 0.00003 0.00002 -0.00002 0.00006 -0.00006 0.00001 -0.00000 0.00002 0.00000 0.00008 -0.00006 0.00002 -0.00010 -0.00007 -0.00003 -0.00001 0.00003 0.00003 -0.00005 -0.00005 0.00004 -0.00009 0.00004 -0.00009 -0.00001 -0.00001 -0.00013 -0.00002 -0.00001 0.00011 0.00016 0.00014 0.00005 0.00002 -0.00014 -0.00014 -0.00020 -0.00002 -0.00002 -0.00009 -0.00025 -0.00021 -0.00010 -0.00023 -0.00019 -0.00008 -0.00025 -0.00021 -0.00010 -0.00000 0.00006 -0.00012 -0.00005 -0.00010 -0.00004 0.00015 -0.00002 0.00008 -0.00009 0.00005 -0.00012 -0.00019 -0.00006 -0.00007 0.00000 0.00013 0.00011 -0.00001 0.00012 0.00010 0.00005 0.00024 0.00001 -0.00001 -0.00011 -0.00013 -0.00010 -0.00012 0.00005 0.00005 0.00007 -0.00009 0.00007 -0.00017 -0.00020 -0.00022 2.61385 2.63681 2.04782 2.64599 2.04735 2.63605 2.55405 2.64328 2.04619 2.62795 2.85213 2.05032 2.88230 2.06634 2.06492 2.82497 2.88664 2.86436 2.84283 2.86736 2.74590 2.04496 2.04961 2.57268 2.04602 2.60553 2.22672 2.68398 2.06277 2.05938 2.06255 2.05552 2.06730 2.06662 2.10368 2.08586 2.09363 2.09408 2.12176 2.06731 2.09164 2.02237 2.16917 2.08990 2.11258 2.08068 2.09908 2.09146 2.09260 2.08796 2.09754 2.09743 1.97798 1.93878 1.92611 1.83177 1.91812 1.86588 1.93348 1.95645 2.02529 1.78335 1.83221 1.91369 2.07025 1.87106 1.90495 1.98330 2.08941 2.07067 2.07006 1.87770 1.98208 2.06375 2.17191 2.01900 1.95691 1.91040 2.22892 2.14257 2.05905 1.88988 1.91617 1.93480 1.90999 1.90131 1.91138 1.84863 1.93880 1.94014 1.90891 1.90951 1.91646 -0.00511 -3.13768 3.12937 -0.00320 0.00219 3.11964 -3.13225 -0.01481 0.00068 -3.13766 3.13352 -0.00482 0.00660 -3.12676 -3.13853 0.01129 -3.12796 0.01705 -0.00955 3.12213 3.12397 -0.02754 0.00516 -3.11228 -3.12651 0.03923 -1.55669 0.50050 2.56683 1.57502 -2.65097 -0.58464 -1.08082 -3.06049 1.00560 3.08392 1.10425 -1.11284 1.08321 -0.89647 -3.11356 -1.12914 -2.20827 0.95776 -0.12137 2.95517 1.87604 2.27335 -0.92225 0.20265 -2.99295 -1.73405 1.35354 1.04879 -1.03556 3.13352 -3.09378 1.10506 -1.00905 -1.18945 3.00939 0.89529 2.66844 0.31502 0.00611 -2.25162 -2.92679 -0.05108 -0.13388 2.74184 0.13151 -1.01626 2.36816 -0.21704 2.97536 3.13132 1.06026 -1.07937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.001800 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.760321e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.3832 1.3954 1.0837 1.4002 1.0834 1.3949 1.3515 1.3987 1.0828 1.3907 1.5092 1.085 1.5253 1.0935 1.0927 1.4949 1.5276 1.5157 1.5043 1.5173 1.4531 1.0822 1.0846 1.3615 1.0827 1.3788 1.1783 1.4203 1.0916 1.0898 1.0915 1.0877 1.094 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 9 11 11 21 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 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 9 10 10 10 10 10 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 27 12 27 27 13 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 120.5302 119.5126 119.956 119.9816 121.5722 118.4442 119.8443 115.8797 124.2757 119.7411 121.0406 119.2166 120.2702 119.8373 119.8899 119.6303 120.1844 120.1708 113.3188 111.0884 110.3641 104.9559 109.8999 106.9044 110.773 112.1038 116.0406 102.1803 104.9761 109.6458 118.6148 107.2044 109.1507 113.6291 119.7159 118.631 118.6137 107.5852 113.5634 118.2431 124.4435 115.6794 112.1208 109.4574 127.7088 122.7602 117.9631 108.2797 109.7938 110.851 109.4392 108.9355 109.5131 105.9197 111.0817 111.1654 109.3722 109.4071 109.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 18 18 18 19 19 19 7 7 13 13 20 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 8 21 21 22 22 9 10 27 11 11 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 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 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 12 12 12 13 13 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 11 10 11 10 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 21 22 12 27 12 27 12 27 13 13 13 8 23 30 31 -0.2933 -179.7804 179.3028 -0.1843 0.1314 178.7463 -179.4629 -0.848 0.0376 -179.7763 179.5406 -0.2732 0.376 -179.1451 -179.8267 0.6522 -179.2183 0.9771 -0.5393 178.8859 178.9906 -1.5842 0.2865 -178.3287 -179.1384 2.2465 -89.1837 28.6842 147.0804 90.2437 -151.8884 -33.4922 -61.9122 -175.3414 57.6227 176.7089 63.2797 -63.7563 62.0773 -51.3519 -178.3879 -64.695 -126.528 54.882 -6.951 169.3245 107.4914 130.2449 -52.8402 11.6065 -171.4786 -99.3563 77.5587 60.1018 -59.3299 179.5419 -177.2607 63.3076 -57.8206 -68.1497 172.4187 51.2904 152.8878 18.0356 0.3498 -129.0074 -167.6869 -2.9192 -7.6652 157.1025 7.5321 -58.23 135.6811 -12.4306 170.4716 179.4212 60.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 On-the-fly selection 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:20,29,1,6,2,4,7,10,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,17.3/rA:32C3C3C3C3C3C3CCO3CCOC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.381725 0.000000 2.408102 1.401006 0.000000 2.786960 2.421385 1.394299 0.000000 2.412792 2.790115 2.416633 1.400027 0.000000 1.395663 2.410247 2.785684 2.415871 1.390560 0.000000 3.791864 4.301966 3.810984 2.536445 1.514369 2.504741 0.000000 4.685258 5.062986 4.451663 3.209002 2.551563 3.521042 1.544149 0.000000 4.256966 4.561712 4.118095 3.216812 2.732414 3.384774 2.497567 1.491163 0.000000 3.918678 4.560638 4.578879 3.943888 3.136192 3.140580 3.121398 2.570970 1.503752 0.000000 5.263672 5.757930 5.513868 4.696324 4.036014 4.389718 3.587978 2.426014 1.514230 1.453122 0.000000 6.015479 6.636859 6.333141 5.307077 4.472010 4.914488 3.571079 2.377589 2.319958 2.409665 1.361358 0.000000 5.707954 6.316180 5.878360 4.672209 3.785613 4.449113 2.560788 1.529302 2.347140 2.852117 2.273604 1.378130 0.000000 1.083871 2.136872 3.390036 3.870761 3.394136 2.152229 4.654993 5.543018 5.041448 4.422660 5.848796 6.603071 6.404655 0.000000 2.157652 1.083449 2.140883 3.391726 3.873277 3.402804 5.384890 6.100211 5.490480 5.412030 6.625119 7.589053 7.349631 2.487207 0.000000 3.604174 2.330368 1.351034 2.426746 3.681859 4.134053 4.960652 5.445771 5.067125 5.672220 6.471838 7.356839 6.933100 4.465935 2.517460 0.000000 3.868653 3.405822 2.156277 1.082034 2.152192 3.393330 2.740435 3.165135 3.413279 4.468351 4.923351 5.421282 4.681250 4.952328 4.286767 2.711230 0.000000 4.499798 4.844379 4.149836 2.798358 2.164199 3.296388 1.092093 2.124036 3.337926 4.167389 4.461783 4.290408 3.085828 5.408958 5.909759 5.150889 2.669150 0.000000 3.964460 4.771235 4.553959 3.414666 2.138847 2.571158 1.091229 2.168169 3.049233 3.222407 3.781139 3.549709 2.554717 4.635819 5.838029 5.798480 3.771191 1.760591 0.000000 5.699273 5.761449 4.826027 3.563685 3.454293 4.677250 2.591863 1.516341 2.388765 3.804617 3.321292 3.260785 2.482839 6.664705 6.746677 5.517763 3.045880 2.588846 3.430223 0.000000 3.622870 4.137852 4.325832 4.019592 3.443890 3.238032 3.844628 3.424532 2.124589 1.082191 2.206622 3.384544 3.905176 4.029470 4.836844 5.324679 4.658615 4.885124 4.037351 4.504350 0.000000 3.691317 4.605442 4.766282 4.063593 2.946933 2.709693 2.803587 2.683485 2.177530 1.084442 2.184178 2.612877 2.762947 4.094213 5.509665 5.996579 4.681084 3.880187 2.557182 4.136399 1.862675 0.000000 6.479180 7.165247 6.724304 5.447187 4.489523 5.135971 3.072055 2.434939 3.498512 3.916149 3.381150 2.244228 1.177726 7.142056 8.225974 7.800516 5.394868 3.317872 2.817989 3.139800 4.990628 3.613261 0.000000 6.326500 6.441041 5.475357 4.131693 3.951350 5.207202 2.838396 2.123589 3.339799 4.644067 4.154703 3.785418 2.736823 7.292130 7.456350 6.164000 3.516538 2.454889 3.550233 1.091163 5.436895 4.790231 2.975310 0.000000 5.387333 5.203495 4.102105 2.930004 3.244642 4.558953 2.821791 2.149472 2.670080 4.137969 3.894254 4.130327 3.436065 6.419191 6.126714 4.614728 2.214405 2.734639 3.842720 1.089642 4.626564 4.550065 4.149623 1.777561 0.000000 6.431757 6.470677 5.560582 4.411287 4.339369 5.465964 3.529702 2.163847 2.592391 3.979564 3.130433 3.072761 2.683052 7.359381 7.406613 6.163627 3.908118 3.647644 4.266735 1.091712 4.645180 4.494673 3.391187 1.778159 1.780487 0.000000 5.965851 6.306186 6.014655 5.313370 4.865789 5.248495 4.527777 3.247791 2.185694 2.253132 1.082746 2.076665 3.142718 6.541119 7.083192 6.817471 5.460649 5.341948 4.826553 3.786126 2.616631 3.151734 4.210471 4.689792 4.271567 3.313747 0.000000 2.155571 3.391770 3.869944 3.397923 2.146578 1.084265 2.693784 3.703147 3.678031 3.123824 4.376920 4.707296 4.272722 2.482047 4.301261 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5.122645 4.992247 4.044065 3.014670 3.233080 2.485667 1.494878 0.000000 4.787303 5.830165 5.936801 5.031613 3.758806 3.597395 3.124908 2.579092 1.504346 0.000000 5.766989 6.614555 6.498823 5.489272 4.419539 4.594304 3.573335 2.424583 1.517295 1.453105 0.000000 6.516872 7.252807 6.911455 5.721189 4.746712 5.234713 3.552274 2.374365 2.324647 2.416082 1.361463 0.000000 5.981978 6.558735 6.026458 4.728580 3.887249 4.671300 2.532477 1.527563 2.351956 2.853848 2.273393 1.378773 0.000000 1.083656 2.136435 3.390428 3.869221 3.390856 2.152068 4.661066 5.390146 4.936547 5.123804 6.226377 7.109604 6.728181 0.000000 2.157841 1.083411 2.139961 3.389791 3.868783 3.403993 5.377923 6.132098 6.098007 6.786371 7.581762 8.280409 7.620802 2.484359 0.000000 3.607976 2.332216 1.351536 2.428144 3.682017 4.140714 4.944552 5.645299 6.158176 7.209465 7.655655 8.002321 7.055736 4.467641 2.519961 0.000000 3.868244 3.407608 2.162385 1.082807 2.146513 3.393120 2.702999 3.407537 4.408927 5.507119 5.745696 5.745682 4.605709 4.951818 4.290962 2.721003 0.000000 4.536891 4.802727 4.038548 2.663433 2.158944 3.376692 1.093457 2.093566 3.388585 4.075996 4.326223 3.995050 2.729436 5.480336 5.861882 4.994072 2.437130 0.000000 4.035080 4.789637 4.524070 3.360458 2.149317 2.666894 1.092698 2.157570 2.748918 2.816377 3.555433 3.540179 2.711692 4.736217 5.856248 5.744063 3.661759 1.756271 0.000000 5.015419 5.160174 4.419239 3.315058 3.086726 4.077303 2.579525 1.515750 2.388142 3.805939 3.312782 3.250155 2.487537 5.909882 6.117646 5.214325 3.108686 2.795291 3.503562 0.000000 4.600194 5.751175 6.096702 5.404963 4.140992 3.625084 3.859915 3.433276 2.121841 1.082153 2.200346 3.385447 3.905880 4.722565 6.607084 7.384532 6.036429 4.896038 3.554362 4.502808 0.000000 4.853647 5.924763 5.986981 4.992930 3.645230 3.550435 2.812403 2.697897 2.178840 1.084595 2.190484 2.632614 2.772989 5.222290 6.922164 7.285969 5.431519 3.670573 2.164061 4.146421 1.863216 0.000000 6.760857 7.241303 6.561651 5.190476 4.498349 5.441314 3.039683 2.433905 3.503013 3.915123 3.381425 2.246736 1.178350 7.567148 8.314182 7.497695 4.867077 2.810144 3.171211 3.152691 4.989588 3.618621 0.000000 5.559224 5.532343 4.562129 3.373667 3.425629 4.637305 2.815289 2.127666 3.344756 4.655940 4.165804 3.803405 2.767494 6.538300 6.483880 5.185105 2.822532 2.589652 3.789352 1.091577 5.442457 4.812308 3.019886 0.000000 4.328736 4.323404 3.618385 2.752557 2.762106 3.637529 2.832121 2.145656 2.639008 4.114005 3.856039 4.101475 3.434789 5.228425 5.209950 4.369448 2.730437 3.186511 3.823163 1.089774 4.595961 4.542026 4.165581 1.780714 0.000000 5.840781 6.033440 5.368350 4.355698 4.083765 4.926010 3.512667 2.160211 2.608347 3.986223 3.123514 3.044305 2.668438 6.655303 6.945076 6.111758 4.156723 3.766799 4.308728 1.091465 4.653082 4.503803 3.377945 1.776534 1.781434 0.000000 6.335064 7.148439 7.082933 6.178034 5.202738 5.298124 4.512313 3.245147 2.188112 2.250196 1.082690 2.074441 3.144614 6.724232 8.048540 8.184480 6.444176 5.267791 4.588667 3.773853 2.602732 3.154777 4.214702 4.697913 4.221369 3.308202 0.000000 2.155584 3.394351 3.876575 3.402864 2.151214 1.084977 2.713815 3.438911 3.024118 2.926843 4.152215 4.880355 4.525193 2.482009 4.301887 5.225188 4.287624 3.700506 2.472811 4.452083 2.847101 2.796800 5.352474 5.106845 4.196711 5.183475 4.886123 0.000000 4.784919 3.637465 2.375730 2.805017 4.202853 5.019897 5.154080 5.756163 6.540611 7.718203 7.961978 8.094914 7.023458 5.736980 3.938092 1.420298 2.511230 4.928280 6.064168 5.104927 8.060332 7.760477 7.286807 4.798009 4.402364 5.978699 8.505013 6.083446 0.000000 5.605354 4.343427 3.248096 3.868974 5.261275 5.994360 6.241753 6.812319 7.565889 8.764530 8.989686 9.135723 8.073202 6.479382 4.404426 2.011942 3.590563 5.997925 7.146647 6.076501 9.069013 8.833049 8.317008 5.744474 5.341407 6.887755 9.487908 7.071373 1.087731 0.000000 5.005456 3.996913 2.695739 2.789979 4.121266 5.063915 4.898304 5.225875 6.030716 7.329796 7.390609 7.485645 6.455534 5.997402 4.425614 2.081306 2.314881 4.678662 5.908730 4.348460 7.721503 7.469376 6.739645 4.017300 3.654054 5.124967 7.858095 6.085868 1.093984 1.780277 0.000000 5.019384 4.010562 2.704208 2.792845 4.130771 5.076675 4.912324 5.699422 6.655890 7.744598 8.027976 8.021746 6.841573 6.009707 4.437347 2.082032 2.296958 4.501570 5.753067 5.214848 8.184553 7.639799 6.955690 4.760323 4.697234 6.169562 8.682098 6.092426 1.093606 1.780353 1.789821 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:20,29,1,6,2,4,7,10,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,17.3/rA:32C3C3C3C3C3C3CCO3CCOC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9816603 0.2757130 0.2370320 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= 412 412 412 412 412 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= 1.80D-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 -1.74064592e+00 -1.25478434e-02 1.90623159e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 6 1 1 1 0.000524253 -0.000075821 -0.000196451 0.000478748 0.000142874 -0.000412258 0.000279899 0.000117612 -0.000261366 0.000100922 -0.000202803 -0.000030075 0.000092729 -0.000191781 0.000149189 -0.000293275 -0.000555946 0.000531130 0.000219887 0.000153423 0.000027576 0.000191510 0.000019670 0.000012764 -0.000012044 -0.000316841 0.000574017 -0.000142718 -0.000190935 -0.000316320 -0.000670375 0.000119955 0.000126529 -0.000479469 0.000268946 0.000124602 0.001296751 0.000131913 0.001009544 -0.000015657 0.000122440 0.000006478 -0.000050031 0.000013942 -0.000049586 0.000143934 0.000315699 -0.000420691 -0.000127665 0.000132728 0.000141781 -0.000051133 0.000010395 0.000029983 -0.000017142 0.000271369 0.000190166 0.000413169 -0.000020010 -0.000161106 -0.000015879 0.000035065 -0.000000226 -0.000564658 -0.000200438 0.000374894 -0.000833720 0.000644417 -0.001405506 -0.000148339 0.000058024 -0.000050893 -0.000001526 -0.000186939 0.000181215 -0.000520395 -0.000092935 0.000038718 -0.000059940 -0.000163913 -0.000141666 0.000496765 -0.000378067 -0.000182497 -0.000252282 0.000072250 0.000122478 -0.000025784 -0.000008464 0.000004804 0.000045413 0.000042371 0.000043362 -0.000001949 -0.000088202 -0.000060594 0.001405506 0.000340500 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -804.953075257377 -804.953455757151 -0.000380499774 -804.953473129128 -0.000017371978 -804.953474068406 -0.000000939277 -804.953474415344 -0.000000346938 -804.953474440641 -0.000000025297 -804.953474445131 -0.000000004490 -804.953474446031 -0.000000000900 -804.953474446191 -0.000000000160 -804.953474446222 -0.000000000031 -804.953474446 10 8.020525040003e+02 -4.343604778499e+03 1.494432567618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264951603 LenY= 40264780593 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. (Enter /home/kwy/g16/l716.exe) PT38560.700S 2021-10-27T10:48:15.000 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 H C H H H -0.132579 -0.139923 0.173693 -0.130411 -0.143042 -0.159140 -0.247731 -0.181514 -0.231536 -0.078207 0.206077 -0.274673 0.510219 0.161362 0.164332 -0.376723 0.192896 0.237327 0.215914 -0.269554 0.262430 0.269329 -0.296604 0.202632 0.197310 0.182899 0.267197 0.166790 -0.231674 0.171677 0.153196 0.158033 1.00000 -19.80582 -19.74623 -19.68077 -19.65963 -10.74455 -10.74197 -10.69090 -10.67923 -10.61863 -10.58829 -10.58571 -10.57522 -10.57006 -10.55696 -10.55481 -10.55164 -10.54972 -1.37092 -1.28960 -1.23059 -1.20366 -1.01276 -0.97762 -0.90976 -0.87478 -0.86003 -0.84584 -0.82524 -0.79776 -0.78229 -0.75275 -0.70094 -0.69246 -0.68058 -0.64725 -0.63060 -0.61449 -0.60627 -0.59142 -0.58189 -0.57147 -0.56788 -0.55800 -0.55289 -0.53934 -0.52846 -0.52189 -0.50346 -0.49603 -0.49160 -0.48855 -0.47747 -0.46706 -0.45434 -0.44397 -0.43763 -0.42890 -0.41494 -0.40109 -0.39854 -0.32386 -0.29111 -0.01815 0.00071 0.01797 0.02495 0.03924 0.05975 0.06978 0.07564 0.08837 0.09428 0.10302 0.11103 0.12004 0.12875 0.13216 0.14611 0.14860 0.15089 0.16208 0.16387 0.17158 0.18264 0.18497 0.19244 0.21297 0.21818 0.23409 0.24907 0.26605 0.27790 0.29287 0.29570 0.30705 0.33023 0.33678 0.33829 0.35018 0.35380 0.35595 0.36221 0.36917 0.39149 0.40559 0.40945 0.41468 0.42504 0.43750 0.43921 0.45095 0.45496 0.45594 0.46352 0.46894 0.47544 0.48551 0.48934 0.49819 0.51134 0.51821 0.52532 0.53278 0.54050 0.54994 0.55999 0.56352 0.57880 0.58635 0.59456 0.61088 0.61740 0.61814 0.62995 0.63414 0.63639 0.64309 0.64593 0.65136 0.65906 0.66102 0.67384 0.68108 0.68410 0.68767 0.69672 0.70018 0.71333 0.72278 0.75237 0.76217 0.77268 0.79303 0.80406 0.82020 0.83014 0.84486 0.86451 0.87384 0.88339 0.89269 0.91266 0.91726 0.93524 0.94416 0.95191 0.98733 0.99323 1.00638 1.02805 1.03494 1.04030 1.05578 1.06285 1.06707 1.08192 1.09540 1.11942 1.13264 1.15663 1.16764 1.18828 1.19762 1.20838 1.22121 1.23694 1.25500 1.28191 1.29993 1.32458 1.33584 1.36061 1.38680 1.39033 1.40891 1.42737 1.44601 1.45311 1.46260 1.47104 1.48339 1.49337 1.50010 1.51155 1.51388 1.52484 1.53697 1.54275 1.55226 1.55578 1.56762 1.57885 1.58840 1.59014 1.59516 1.59646 1.61018 1.62291 1.62779 1.63924 1.64442 1.65083 1.67197 1.68291 1.68765 1.68971 1.71423 1.71503 1.73056 1.73778 1.74081 1.75070 1.76823 1.77339 1.78079 1.79505 1.79724 1.81802 1.82984 1.84328 1.87684 1.89491 1.90671 1.92533 1.93134 1.93766 1.94062 1.95379 1.96078 1.98377 1.98588 1.99996 2.00880 2.01570 2.02614 2.04185 2.06721 2.08436 2.09150 2.10039 2.11862 2.13297 2.14974 2.16900 2.18986 2.21970 2.23637 2.26894 2.29386 2.29654 2.32465 2.33725 2.33895 2.35342 2.37715 2.40119 2.41283 2.43653 2.44116 2.46930 2.49421 2.50849 2.51444 2.52155 2.54334 2.55212 2.56607 2.58347 2.59401 2.60275 2.60552 2.62313 2.63148 2.63571 2.63744 2.64752 2.66435 2.68555 2.69276 2.69915 2.72232 2.74462 2.75235 2.76864 2.77432 2.80549 2.82579 2.83691 2.84497 2.85094 2.85245 2.89353 2.90164 2.91246 2.92065 2.93376 2.95214 2.96116 2.96738 2.98765 3.04469 3.06535 3.10716 3.10914 3.12340 3.12543 3.13470 3.14812 3.16155 3.19344 3.23998 3.24863 3.27972 3.30498 3.33729 3.37613 3.38113 3.42537 3.44649 3.49693 3.53657 3.55454 3.59544 3.62278 3.64132 3.64801 3.69947 3.72640 3.80459 3.80930 3.83146 3.84866 3.84935 3.86287 3.90240 3.98067 3.99197 4.03320 4.10079 4.13033 4.15474 4.16242 4.21932 4.23382 4.34662 4.39680 4.85804 4.97656 5.01093 5.01857 5.06355 5.16449 5.26149 5.33387 5.39381 5.51850 5.71250 5.86122 5.89013 23.59504 23.72118 23.75461 23.83266 23.88210 23.93616 23.95205 23.98292 23.99078 24.03105 24.14066 24.17126 24.25202 49.92433 49.95136 50.02811 50.07777 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 H C H H H -0.142666 -0.140242 0.178788 -0.140762 -0.113544 -0.130175 -0.286476 -0.171719 -0.235303 -0.076933 0.208171 -0.276184 0.514349 0.158632 0.163089 -0.377357 0.183594 0.233646 0.221001 -0.280897 0.259977 0.273590 -0.296374 0.204514 0.204432 0.185804 0.267024 0.160100 -0.229015 0.170640 0.153345 0.156952 1.00000 -3.36017099e+00 -1.44297163e+00 1.05051039e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5407 -3.6677 2.6701 9.6708 -72.7820 -75.6350 -93.4328 26.4669 -9.6633 2.6666 7.8346 4.9816 -12.8162 26.4669 -9.6633 2.6666 -70.8762 -24.4778 14.7157 5.3099 -39.7122 46.7793 -34.4047 0.6675 13.5391 -5.4977 -4069.6856 -1023.5855 -362.0047 326.3026 -120.1445 116.2000 2.2856 -25.3112 -9.5675 -724.7021 -729.1371 -259.4643 -2.0289 -18.8217 46.3871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -804.9534744 4.796E-9 2.387E-5 1.1960801,7.0421455,-8.2382257,18.5975214,-10.1781388,-1.7501013 C01 [X(C13H15O4)] -3.1347927 -1.5896657 1.4568892 -0.000002453 0.000016052 0.000034582 0.000001536 0.000011280 0.000025928 0.000013631 0.000003299 0.000013279 -0.000015733 0.000001571 -0.000026431 -0.000004074 -0.000054551 0.000003815 0.000028344 0.000013505 0.000021694 -0.000037681 0.000034816 0.000027698 0.000011087 0.000000460 -0.000021074 0.000025777 0.000003045 0.000026670 -0.000029096 0.000038693 0.000031345 -0.000042945 0.000025077 -0.000038455 0.000032295 -0.000042468 0.000041978 -0.000005257 0.000015081 -0.000078277 0.000007737 0.000000554 0.000047946 -0.000001199 -0.000000357 0.000024779 -0.000005996 -0.000000670 -0.000023242 -0.000006128 -0.000018682 -0.000013260 0.000006355 -0.000022855 -0.000006474 0.000014580 -0.000039690 0.000002722 -0.000032112 0.000024704 -0.000023227 0.000004489 0.000011046 0.000026282 0.000006836 -0.000036440 0.000023451 0.000015215 -0.000041713 0.000003820 0.000004732 0.000001694 -0.000028861 0.000002080 0.000016760 -0.000023170 0.000002185 0.000022994 -0.000027864 -0.000008500 0.000017173 0.000021513 0.000009985 -0.000018637 0.000033477 0.000002738 0.000018449 -0.000000507 -0.000003560 0.000006136 -0.000028856 0.000001734 0.000010137 -0.000040859 0.000003403 -0.000016464 -0.000030422 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,4,7,10,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,17.3/rA:32C3C3C3C3C3C3CCO3CCOC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title 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:20,29,1,6,2,4,7,10,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,17.3/rA:32C3C3C3C3C3C3CCO3CCOC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title 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 1 12 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 1.0078250 12.0000000 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 1 0 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 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "IM_epoxonium.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 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.3832 1.3954 1.0837 1.4002 1.0834 1.3949 1.3515 1.3987 1.0828 1.3907 1.5092 1.085 1.5253 1.0935 1.0927 1.4949 1.5276 1.5157 1.5043 1.5173 1.4531 1.0822 1.0846 1.3615 1.0827 1.3788 1.1783 1.4203 1.0916 1.0898 1.0915 1.0877 1.094 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 8 9 9 11 11 21 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 5 5 18 18 18 19 19 19 7 7 13 13 20 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 8 21 21 22 22 9 10 27 11 11 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 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 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 12 12 12 13 13 29 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 11 10 11 10 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 21 22 12 27 12 27 12 27 13 13 13 8 23 30 31 32 -0.2933 -179.7804 179.3028 -0.1843 0.1314 178.7463 -179.4629 -0.848 0.0376 -179.7763 179.5406 -0.2732 0.376 -179.1451 -179.8267 0.6522 -179.2183 0.9771 -0.5393 178.8859 178.9906 -1.5842 0.2865 -178.3287 -179.1384 2.2465 -89.1837 28.6842 147.0804 90.2437 -151.8884 -33.4922 -61.9122 -175.3414 57.6227 176.7089 63.2797 -63.7563 62.0773 -51.3519 -178.3879 -64.695 -126.528 54.882 -6.951 169.3245 107.4914 130.2449 -52.8402 11.6065 -171.4786 -99.3563 77.5587 60.1018 -59.3299 179.5419 -177.2607 63.3076 -57.8206 -68.1497 172.4187 51.2904 152.8878 18.0356 0.3498 -129.0074 -167.6869 -2.9192 -7.6652 157.1025 7.5321 -58.23 135.6811 -12.4306 170.4716 179.4212 60.7599 -61.8306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00332 0.00449 0.00594 0.00679 0.01138 0.01457 0.01796 0.01814 0.01851 0.01870 0.02158 0.02393 0.02404 0.02526 0.02669 0.02929 0.02972 0.03368 0.03649 0.03842 0.04258 0.04279 0.04395 0.04495 0.04684 0.05502 0.06039 0.07168 0.07985 0.08262 0.08486 0.08549 0.08668 0.10554 0.11385 0.11592 0.11708 0.11973 0.12275 0.12781 0.12846 0.13464 0.15367 0.15914 0.16477 0.17617 0.17823 0.18672 0.18816 0.18907 0.19231 0.19654 0.20184 0.21223 0.22613 0.23002 0.23727 0.25849 0.27897 0.28114 0.29609 0.30940 0.31905 0.33539 0.33767 0.33913 0.34262 0.34811 0.34821 0.35095 0.35273 0.35358 0.35472 0.35976 0.36162 0.36515 0.36606 0.36910 0.37143 0.37208 0.37288 0.38106 0.40345 0.40615 0.43226 0.47313 0.48693 0.51474 0.58515 1.02421 Angle between quadratic step and forces= 67.17 degrees. 1 2 0.00048241 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.61388 2.63684 2.04781 2.64599 2.04735 2.63599 2.55403 2.64324 2.04621 2.62796 2.85206 2.05031 2.88238 2.06633 2.06490 2.82491 2.88668 2.86435 2.84280 2.86727 2.74597 2.04497 2.04959 2.57279 2.04599 2.60550 2.22676 2.68397 2.06278 2.05937 2.06257 2.05551 2.06733 2.06662 2.10365 2.08589 2.09363 2.09407 2.12184 2.06724 2.09168 2.02248 2.16902 2.08988 2.11256 2.08072 2.09911 2.09156 2.09247 2.08794 2.09761 2.09738 1.97779 1.93886 1.92622 1.83183 1.91812 1.86583 1.93335 1.95658 2.02529 1.78338 1.83218 1.91368 2.07022 1.87107 1.90504 1.98320 2.08944 2.07050 2.07020 1.87772 1.98206 2.06373 2.17195 2.01899 1.95688 1.91039 2.22894 2.14257 2.05884 1.88984 1.91626 1.93471 1.91007 1.90128 1.91136 1.84865 1.93874 1.94020 1.90890 1.90951 1.91644 -0.00512 -3.13776 3.12942 -0.00322 0.00229 3.11971 -3.13222 -0.01480 0.00066 -3.13769 3.13358 -0.00477 0.00656 -3.12667 -3.13857 0.01138 -3.12795 0.01705 -0.00941 3.12215 3.12397 -0.02765 0.00500 -3.11242 -3.12655 0.03921 -1.55655 0.50063 2.56704 1.57505 -2.65095 -0.58455 -1.08057 -3.06028 1.00571 3.08415 1.10444 -1.11276 1.08345 -0.89626 -3.11346 -1.12914 -2.20833 0.95787 -0.12132 2.95527 1.87608 2.27320 -0.92224 0.20257 -2.99287 -1.73409 1.35365 1.04897 -1.03550 3.13360 -3.09378 1.10493 -1.00916 -1.18944 3.00927 0.89519 2.66840 0.31478 0.00610 -2.25160 -2.92669 -0.05095 -0.13378 2.74196 0.13146 -1.01631 2.36808 -0.21696 2.97529 3.13149 1.06046 -1.07915 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00001 -0.00001 0.00001 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00000 -0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00003 0.00009 0.00002 -0.00011 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00046 -0.00009 -0.00001 0.00001 -0.00025 0.00005 0.00013 -0.00007 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00003 -0.00001 -0.00000 -0.00010 0.00010 -0.00004 -0.00007 0.00011 0.00004 -0.00001 -0.00003 -0.00005 -0.00010 0.00015 0.00002 -0.00008 0.00007 0.00022 -0.00013 -0.00017 -0.00005 0.00007 0.00006 0.00016 -0.00015 -0.00008 0.00006 0.00005 0.00000 -0.00013 -0.00011 -0.00006 0.00014 -0.00006 0.00027 -0.00026 -0.00006 -0.00005 0.00012 -0.00012 0.00005 0.00007 -0.00008 0.00006 0.00001 0.00015 0.00005 -0.00012 0.00010 -0.00013 0.00006 0.00003 -0.00001 0.00005 -0.00006 0.00002 -0.00000 0.00001 0.00001 0.00007 -0.00002 0.00004 -0.00006 -0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00007 -0.00002 0.00007 -0.00008 0.00001 -0.00014 0.00058 0.00064 -0.00012 0.00006 0.00003 0.00021 0.00012 0.00006 -0.00006 -0.00012 -0.00006 -0.00007 -0.00019 0.00011 0.00011 -0.00001 -0.00018 -0.00026 -0.00005 -0.00012 -0.00020 0.00001 -0.00019 -0.00027 -0.00006 -0.00018 0.00002 -0.00026 -0.00005 -0.00021 -0.00001 0.00049 0.00028 0.00035 0.00014 0.00026 0.00005 -0.00025 -0.00006 -0.00008 -0.00006 0.00013 0.00011 0.00004 0.00023 0.00020 0.00013 0.00043 -0.00027 -0.00024 -0.00012 0.00011 -0.00032 -0.00009 0.00052 0.00062 0.00043 -0.00057 -0.00037 -0.00073 -0.00076 -0.00077 -0.00003 -0.00003 0.00001 -0.00000 -0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00003 0.00009 0.00002 -0.00011 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00046 -0.00009 -0.00001 0.00001 -0.00025 0.00005 0.00013 -0.00007 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00003 -0.00001 -0.00000 -0.00010 0.00010 -0.00004 -0.00007 0.00011 0.00004 -0.00001 -0.00003 -0.00005 -0.00010 0.00015 0.00002 -0.00008 0.00007 0.00022 -0.00013 -0.00017 -0.00005 0.00007 0.00006 0.00016 -0.00015 -0.00008 0.00006 0.00005 0.00000 -0.00013 -0.00011 -0.00006 0.00014 -0.00006 0.00027 -0.00026 -0.00006 -0.00005 0.00012 -0.00012 0.00005 0.00007 -0.00008 0.00006 0.00001 0.00015 0.00005 -0.00012 0.00010 -0.00013 0.00006 0.00003 -0.00001 0.00005 -0.00006 0.00002 -0.00000 0.00001 0.00001 0.00007 -0.00002 0.00004 -0.00006 -0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00007 -0.00002 0.00007 -0.00008 0.00001 -0.00014 0.00058 0.00064 -0.00012 0.00006 0.00003 0.00021 0.00012 0.00006 -0.00006 -0.00012 -0.00006 -0.00007 -0.00019 0.00011 0.00011 -0.00001 -0.00018 -0.00026 -0.00005 -0.00012 -0.00020 0.00001 -0.00019 -0.00027 -0.00006 -0.00018 0.00002 -0.00026 -0.00005 -0.00021 -0.00001 0.00049 0.00028 0.00035 0.00014 0.00026 0.00005 -0.00025 -0.00006 -0.00008 -0.00006 0.00013 0.00011 0.00004 0.00023 0.00020 0.00013 0.00043 -0.00027 -0.00024 -0.00012 0.00011 -0.00032 -0.00009 0.00052 0.00062 0.00043 -0.00057 -0.00037 -0.00073 -0.00076 -0.00077 2.61385 2.63681 2.04783 2.64599 2.04735 2.63604 2.55402 2.64329 2.04620 2.62793 2.85215 2.05032 2.88228 2.06633 2.06494 2.82490 2.88667 2.86436 2.84282 2.86773 2.74588 2.04496 2.04959 2.57255 2.04603 2.60563 2.22669 2.68398 2.06277 2.05940 2.06254 2.05552 2.06730 2.06662 2.10369 2.08586 2.09362 2.09407 2.12174 2.06734 2.09164 2.02242 2.16913 2.08991 2.11255 2.08070 2.09907 2.09145 2.09262 2.08796 2.09753 2.09745 1.97801 1.93873 1.92604 1.83177 1.91818 1.86590 1.93351 1.95643 2.02521 1.78344 1.83223 1.91368 2.07008 1.87096 1.90498 1.98334 2.08938 2.07077 2.06994 1.87766 1.98200 2.06385 2.17183 2.01903 1.95695 1.91031 2.22900 2.14258 2.05899 1.88989 1.91614 1.93482 1.90995 1.90134 1.91140 1.84864 1.93879 1.94014 1.90892 1.90951 1.91645 -0.00511 -3.13769 3.12941 -0.00318 0.00223 3.11971 -3.13225 -0.01477 0.00064 -3.13765 3.13350 -0.00479 0.00664 -3.12675 -3.13855 0.01124 -3.12737 0.01769 -0.00953 3.12220 3.12401 -0.02744 0.00512 -3.11236 -3.12662 0.03909 -1.55661 0.50056 2.56685 1.57516 -2.65085 -0.58456 -1.08075 -3.06054 1.00566 3.08403 1.10424 -1.11274 1.08326 -0.89653 -3.11352 -1.12932 -2.20831 0.95762 -0.12137 2.95506 1.87607 2.27370 -0.92195 0.20292 -2.99273 -1.73384 1.35370 1.04873 -1.03556 3.13352 -3.09384 1.10506 -1.00905 -1.18940 3.00950 0.89539 2.66853 0.31522 0.00584 -2.25185 -2.92681 -0.05084 -0.13410 2.74187 0.13198 -1.01569 2.36851 -0.21752 2.97492 3.13076 1.05970 -1.07992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.002221 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.079470e-08 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 396 A 396 664 413 62 62 1242.1705766572 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 1.383207 0.000000 2.410293 1.400199 0.000000 2.785612 2.418733 1.394906 0.000000 2.408252 2.785611 2.416211 1.398743 0.000000 1.395353 2.412713 2.791774 2.418979 1.390659 0.000000 3.792204 4.294758 3.798217 2.516934 1.509244 2.510699 0.000000 4.584180 5.084114 4.581021 3.357967 2.535122 3.362121 1.525292 0.000000 4.364735 5.122645 4.992247 4.044065 3.014670 3.233080 2.485667 1.494878 0.000000 4.787303 5.830165 5.936801 5.031613 3.758806 3.597395 3.124908 2.579092 1.504346 0.000000 5.766989 6.614555 6.498823 5.489272 4.419539 4.594304 3.573335 2.424583 1.517295 1.453105 0.000000 6.516872 7.252807 6.911455 5.721189 4.746712 5.234713 3.552274 2.374365 2.324647 2.416082 1.361463 0.000000 5.981978 6.558735 6.026458 4.728580 3.887249 4.671300 2.532477 1.527563 2.351956 2.853848 2.273393 1.378773 0.000000 1.083656 2.136435 3.390428 3.869221 3.390856 2.152068 4.661066 5.390146 4.936547 5.123804 6.226377 7.109604 6.728181 0.000000 2.157841 1.083411 2.139961 3.389791 3.868783 3.403993 5.377923 6.132098 6.098007 6.786371 7.581762 8.280409 7.620802 2.484359 0.000000 3.607976 2.332216 1.351536 2.428144 3.682017 4.140714 4.944552 5.645299 6.158176 7.209465 7.655655 8.002321 7.055736 4.467641 2.519961 0.000000 3.868244 3.407608 2.162385 1.082807 2.146513 3.393120 2.702999 3.407537 4.408927 5.507119 5.745696 5.745682 4.605709 4.951818 4.290962 2.721003 0.000000 4.536891 4.802727 4.038548 2.663433 2.158944 3.376692 1.093457 2.093566 3.388585 4.075996 4.326223 3.995050 2.729436 5.480336 5.861882 4.994072 2.437130 0.000000 4.035080 4.789637 4.524070 3.360458 2.149317 2.666894 1.092698 2.157570 2.748918 2.816377 3.555433 3.540179 2.711692 4.736217 5.856248 5.744063 3.661759 1.756271 0.000000 5.015419 5.160174 4.419239 3.315058 3.086726 4.077303 2.579525 1.515750 2.388142 3.805939 3.312782 3.250155 2.487537 5.909882 6.117646 5.214325 3.108686 2.795291 3.503562 0.000000 4.600194 5.751175 6.096702 5.404963 4.140992 3.625084 3.859915 3.433276 2.121841 1.082153 2.200346 3.385447 3.905880 4.722565 6.607084 7.384532 6.036429 4.896038 3.554362 4.502808 0.000000 4.853647 5.924763 5.986981 4.992930 3.645230 3.550435 2.812403 2.697897 2.178840 1.084595 2.190484 2.632614 2.772989 5.222290 6.922164 7.285969 5.431519 3.670573 2.164061 4.146421 1.863216 0.000000 6.760857 7.241303 6.561651 5.190476 4.498349 5.441314 3.039683 2.433905 3.503013 3.915123 3.381425 2.246736 1.178350 7.567148 8.314182 7.497695 4.867077 2.810144 3.171211 3.152691 4.989588 3.618621 0.000000 5.559224 5.532343 4.562129 3.373667 3.425629 4.637305 2.815289 2.127666 3.344756 4.655940 4.165804 3.803405 2.767494 6.538300 6.483880 5.185105 2.822532 2.589652 3.789352 1.091577 5.442457 4.812308 3.019886 0.000000 4.328736 4.323404 3.618385 2.752557 2.762106 3.637529 2.832121 2.145656 2.639008 4.114005 3.856039 4.101475 3.434789 5.228425 5.209950 4.369448 2.730437 3.186511 3.823163 1.089774 4.595961 4.542026 4.165581 1.780714 0.000000 5.840781 6.033440 5.368350 4.355698 4.083765 4.926010 3.512667 2.160211 2.608347 3.986223 3.123514 3.044305 2.668438 6.655303 6.945076 6.111758 4.156723 3.766799 4.308728 1.091465 4.653082 4.503803 3.377945 1.776534 1.781434 0.000000 6.335064 7.148439 7.082933 6.178034 5.202738 5.298124 4.512313 3.245147 2.188112 2.250196 1.082690 2.074441 3.144614 6.724232 8.048540 8.184480 6.444176 5.267791 4.588667 3.773853 2.602732 3.154777 4.214702 4.697913 4.221369 3.308202 0.000000 2.155584 3.394351 3.876575 3.402864 2.151214 1.084977 2.713815 3.438911 3.024118 2.926843 4.152215 4.880355 4.525193 2.482009 4.301887 5.225188 4.287624 3.700506 2.472811 4.452083 2.847101 2.796800 5.352474 5.106845 4.196711 5.183475 4.886123 0.000000 4.784919 3.637465 2.375730 2.805017 4.202853 5.019897 5.154080 5.756163 6.540611 7.718203 7.961978 8.094914 7.023458 5.736980 3.938092 1.420298 2.511230 4.928280 6.064168 5.104927 8.060332 7.760477 7.286807 4.798009 4.402364 5.978699 8.505013 6.083446 0.000000 5.605354 4.343427 3.248096 3.868974 5.261275 5.994360 6.241753 6.812319 7.565889 8.764530 8.989686 9.135723 8.073202 6.479382 4.404426 2.011942 3.590563 5.997925 7.146647 6.076501 9.069013 8.833049 8.317008 5.744474 5.341407 6.887755 9.487908 7.071373 1.087731 0.000000 5.005456 3.996913 2.695739 2.789979 4.121266 5.063915 4.898304 5.225875 6.030716 7.329796 7.390609 7.485645 6.455534 5.997402 4.425614 2.081306 2.314881 4.678662 5.908730 4.348460 7.721503 7.469376 6.739645 4.017300 3.654054 5.124967 7.858095 6.085868 1.093984 1.780277 0.000000 5.019384 4.010562 2.704208 2.792845 4.130771 5.076675 4.912324 5.699422 6.655890 7.744598 8.027976 8.021746 6.841573 6.009707 4.437347 2.082032 2.296958 4.501570 5.753067 5.214848 8.184553 7.639799 6.955690 4.760323 4.697234 6.169562 8.682098 6.092426 1.093606 1.780353 1.789821 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:20,29,1,6,2,4,7,10,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,17.3/rA:32C3C3C3C3C3C3CCO3CCOC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9816603 0.2757130 0.2370320 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= 1.80D-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 -804.953474446219 -804.953474446 1 8.020525045761e+02 -4.343604771302e+03 1.494432559845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264951603 LenY= 40264780593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9670 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 9.48D+01 3.53D+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= 9.93D+00 4.27D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 1.69D-01 4.69D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.41D-03 4.89D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 8.91D-06 3.03D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 3.79D-08 1.62D-05. 62 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.44D-10 8.25D-07. 10 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 5.02D-13 6.73D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.96D-15 5.12D-09. 2 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 6.08D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 653 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.854 7.804 212.685 15.412 -4.049 131.287 194.322 5.085 200.686 16.728 -8.178 134.895 (Enter /home/kwy/g16/l716.exe) PT12486.200S 2021-10-27T10:52:18.000 -19.80582 -19.74623 -19.68077 -19.65963 -10.74455 -10.74197 -10.69090 -10.67923 -10.61863 -10.58829 -10.58571 -10.57522 -10.57006 -10.55696 -10.55481 -10.55164 -10.54972 -1.37092 -1.28960 -1.23059 -1.20366 -1.01276 -0.97762 -0.90976 -0.87478 -0.86003 -0.84584 -0.82524 -0.79776 -0.78229 -0.75275 -0.70094 -0.69247 -0.68058 -0.64725 -0.63060 -0.61449 -0.60627 -0.59142 -0.58189 -0.57147 -0.56788 -0.55800 -0.55289 -0.53934 -0.52846 -0.52189 -0.50346 -0.49603 -0.49160 -0.48855 -0.47747 -0.46706 -0.45434 -0.44397 -0.43763 -0.42890 -0.41494 -0.40109 -0.39854 -0.32386 -0.29111 -0.01815 0.00071 0.01797 0.02495 0.03924 0.05975 0.06978 0.07564 0.08837 0.09428 0.10302 0.11103 0.12004 0.12875 0.13216 0.14611 0.14860 0.15090 0.16208 0.16387 0.17158 0.18264 0.18497 0.19244 0.21297 0.21818 0.23409 0.24907 0.26605 0.27790 0.29287 0.29570 0.30705 0.33023 0.33678 0.33829 0.35018 0.35380 0.35595 0.36221 0.36917 0.39149 0.40559 0.40945 0.41468 0.42504 0.43750 0.43921 0.45095 0.45496 0.45594 0.46352 0.46894 0.47544 0.48551 0.48934 0.49819 0.51134 0.51821 0.52532 0.53278 0.54050 0.54994 0.55999 0.56352 0.57880 0.58635 0.59456 0.61088 0.61740 0.61814 0.62995 0.63414 0.63639 0.64309 0.64593 0.65136 0.65906 0.66102 0.67384 0.68108 0.68410 0.68767 0.69672 0.70018 0.71333 0.72278 0.75237 0.76217 0.77268 0.79303 0.80406 0.82020 0.83014 0.84486 0.86451 0.87384 0.88339 0.89269 0.91266 0.91726 0.93524 0.94416 0.95191 0.98733 0.99323 1.00638 1.02805 1.03494 1.04030 1.05578 1.06285 1.06707 1.08192 1.09540 1.11942 1.13264 1.15663 1.16764 1.18828 1.19762 1.20838 1.22121 1.23694 1.25500 1.28191 1.29993 1.32458 1.33584 1.36061 1.38680 1.39033 1.40891 1.42737 1.44601 1.45311 1.46260 1.47104 1.48339 1.49337 1.50010 1.51155 1.51388 1.52484 1.53697 1.54275 1.55226 1.55578 1.56762 1.57885 1.58840 1.59014 1.59516 1.59646 1.61018 1.62291 1.62779 1.63924 1.64442 1.65083 1.67197 1.68291 1.68765 1.68971 1.71423 1.71503 1.73056 1.73778 1.74081 1.75070 1.76823 1.77339 1.78079 1.79505 1.79724 1.81802 1.82984 1.84328 1.87684 1.89491 1.90671 1.92533 1.93134 1.93766 1.94062 1.95379 1.96078 1.98377 1.98588 1.99996 2.00880 2.01570 2.02614 2.04185 2.06722 2.08436 2.09150 2.10039 2.11862 2.13297 2.14974 2.16900 2.18986 2.21970 2.23637 2.26894 2.29386 2.29654 2.32465 2.33725 2.33895 2.35342 2.37715 2.40119 2.41283 2.43653 2.44116 2.46930 2.49421 2.50849 2.51444 2.52155 2.54334 2.55212 2.56607 2.58347 2.59401 2.60275 2.60552 2.62313 2.63148 2.63571 2.63744 2.64752 2.66435 2.68555 2.69276 2.69915 2.72232 2.74462 2.75235 2.76864 2.77432 2.80549 2.82579 2.83691 2.84497 2.85094 2.85245 2.89353 2.90164 2.91246 2.92065 2.93376 2.95214 2.96116 2.96738 2.98765 3.04469 3.06535 3.10716 3.10914 3.12340 3.12543 3.13470 3.14812 3.16155 3.19344 3.23998 3.24863 3.27972 3.30498 3.33729 3.37613 3.38113 3.42537 3.44649 3.49693 3.53657 3.55454 3.59544 3.62278 3.64132 3.64801 3.69947 3.72640 3.80459 3.80930 3.83146 3.84866 3.84935 3.86287 3.90240 3.98067 3.99197 4.03320 4.10079 4.13033 4.15474 4.16242 4.21932 4.23382 4.34662 4.39680 4.85804 4.97656 5.01093 5.01857 5.06355 5.16449 5.26149 5.33387 5.39381 5.51850 5.71250 5.86122 5.89013 23.59504 23.72118 23.75461 23.83266 23.88210 23.93616 23.95205 23.98292 23.99078 24.03105 24.14066 24.17126 24.25202 49.92432 49.95136 50.02811 50.07777 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 H C H H H -0.142666 -0.140242 0.178788 -0.140763 -0.113545 -0.130175 -0.286476 -0.171719 -0.235304 -0.076933 0.208171 -0.276184 0.514349 0.158632 0.163089 -0.377357 0.183594 0.233646 0.221001 -0.280897 0.259977 0.273590 -0.296374 0.204514 0.204432 0.185804 0.267024 0.160100 -0.229014 0.170640 0.153345 0.156952 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 29 C C C C C C C C O C C O C O C O C 0.015966 0.022847 0.178788 0.042831 -0.113545 0.029925 0.168171 -0.171719 -0.235304 0.456634 0.475195 -0.276184 0.514349 -0.377357 0.313853 -0.296374 0.251922 1.00000 -3.36016976e+00 -1.44297273e+00 1.05051019e+00 2.10854075e+02 7.80420211e+00 2.12685383e+02 1.54117707e+01 -4.04878150e+00 1.31287197e+02 -11.2180 -0.0005 0.0003 0.0007 9.7306 30.8175 52.8826 57.0937 75.5635 1 2 3 4 5 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