Gaussian 09 GINC-KIMIK2025 CBGUSER 000239340 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.58569999999986 0 1 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8026.inp" -scrdir="/scratch/" chk=000239340.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239340 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 17 17 18 11 10 13 13 6 6 16 8 9 19 20 10 21 22 11 23 24 25 26 27 28 13 14 15 16 29 17 30 18 18 31 32 1.7964 1.4638 1.3774 1.2085 1.2198 1.2181 1.4811 1.5322 1.5347 1.1079 1.1087 1.5251 1.1114 1.1085 1.5223 1.1104 1.1099 1.1049 1.1045 1.1058 1.1055 1.4852 1.4018 1.4045 1.4011 1.1012 1.3987 1.0963 1.4058 1.3951 1.0915 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 2 2 2 8 8 25 1 1 1 9 9 27 13 13 14 2 2 3 12 12 16 12 12 17 6 6 14 15 15 18 16 16 17 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 16 16 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 15 15 3 12 12 16 29 29 17 30 30 14 18 18 18 31 31 17 32 32 117.5841 125.2043 117.2466 117.5492 110.9279 110.0755 109.8266 109.8921 109.8596 106.1474 110.9576 110.3092 110.6269 109.4517 109.7813 105.5722 110.956 110.2042 110.2409 109.9819 110.0636 105.2461 109.0657 100.8732 108.9009 113.5384 112.8194 110.8879 108.624 107.2383 107.2203 112.3853 112.4648 108.6493 118.046 121.4909 120.463 122.0465 110.1244 127.8279 118.6792 120.6905 120.6303 120.0625 119.4344 120.5031 119.46 119.2277 121.3123 120.2268 119.9159 119.8573 119.2562 119.6296 121.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 4 4 5 5 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 14 14 15 15 13 13 15 15 13 13 14 14 12 12 29 29 12 12 30 30 6 6 14 14 15 15 31 31 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 25 26 3 12 14 18 14 18 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 1 27 28 1 27 28 1 27 28 2 3 2 3 16 29 16 29 17 30 17 30 6 18 6 18 18 31 18 31 17 32 17 32 16 32 16 32 -80.3837 159.8375 43.1246 -0.827 179.535 179.9753 -0.0299 -0.0312 179.9636 179.567 -58.9669 57.4668 57.7231 179.1892 -64.3771 -58.7979 62.6682 179.1019 179.5476 57.4839 -58.2601 -58.5013 179.435 63.691 57.9318 -64.1318 -179.8758 -170.8768 -59.2691 67.9749 67.1554 178.7631 -53.9929 -48.2852 63.3225 -169.4335 179.0217 -62.4879 60.5054 -58.785 59.7053 -177.3014 56.7263 175.2167 -61.79 178.3715 -1.2401 -1.6576 178.7309 179.9845 -0.0079 0.0132 -179.9792 -179.9703 0.0414 -0.0001 -179.9883 179.978 -0.0166 -0.0295 179.9758 -0.0102 179.9964 179.978 -0.0155 -179.988 0.0133 0.0067 -179.992 0.0069 -179.9945 -179.9997 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 7870 LenP2D= 25086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.80D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00320 0.00351 0.00456 0.00618 0.00817 0.00891 0.01625 0.01718 0.01991 0.02037 0.02048 0.02067 0.02071 0.02086 0.02112 0.02131 0.03591 0.03661 0.03693 0.04710 0.04782 0.04855 0.04897 0.05150 0.05471 0.05681 0.06044 0.08090 0.08133 0.08162 0.09813 0.11650 0.11951 0.12009 0.12045 0.13754 0.14209 0.15814 0.15991 0.15995 0.16001 0.16008 0.18618 0.20501 0.21914 0.21934 0.21990 0.22157 0.22683 0.23175 0.23763 0.24216 0.24942 0.25001 0.25012 0.25173 0.26367 0.28090 0.29089 0.29858 0.30150 0.30961 0.32483 0.32513 0.32597 0.32694 0.32761 0.32839 0.33049 0.33091 0.33148 0.33181 0.33529 0.33821 0.33986 0.34114 0.34638 0.36277 0.37279 0.41543 0.41857 0.44955 0.45237 0.45922 0.46479 0.50806 0.67620 0.95802 0.99573 RFO step: Lambda=-1.52613831D-09. 1 2 0.00094444 0.00000066 0.00000049 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 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 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 3.57936 2.82563 2.63700 2.37105 2.43947 2.43593 2.81347 2.92421 2.92859 2.09717 2.09625 2.90006 2.08980 2.09167 2.88908 2.09061 2.09097 2.08331 2.08803 2.08069 2.08104 2.82792 2.67330 2.68209 2.65835 2.06668 2.66860 2.06565 2.66943 2.66540 2.06791 2.06583 2.02648 2.16883 2.05499 2.05937 1.94929 1.91527 1.90885 1.91276 1.91291 1.86273 1.94230 1.91144 1.91717 1.90518 1.90903 1.87752 1.94374 1.91494 1.91701 1.90903 1.90958 1.86797 1.93597 1.80992 1.89418 1.95398 1.93889 1.92618 1.92907 1.83490 1.83443 1.96505 1.96663 1.92475 2.05420 2.13214 2.09685 2.15627 1.95031 2.17659 2.06764 2.10375 2.11179 2.09692 2.07629 2.10997 2.07441 2.07233 2.13644 2.10130 2.09316 2.08872 2.06721 2.08447 2.13151 -1.50088 2.68190 0.63376 -0.01844 3.13029 3.14122 -0.00028 -0.00031 3.14138 3.12432 -1.05081 1.00759 0.99954 3.10759 -1.11719 -1.03830 1.06976 3.12816 3.11708 1.00091 -1.04784 -1.03987 3.12714 1.07839 0.99886 -1.11731 3.11712 -3.11484 -1.10230 1.05994 1.05662 3.06915 -1.05179 -0.99336 1.01918 -3.10177 3.13482 -1.10219 1.08823 -1.02875 1.01743 -3.07534 1.01224 3.05842 -1.03435 3.13465 0.00028 -0.00801 3.14082 3.14131 -0.00043 0.00076 -3.14098 -3.14148 0.00129 -0.00097 -3.14139 3.14145 -0.00024 0.00001 3.14151 0.00065 -3.14092 3.14104 -0.00053 3.14141 -0.00025 -0.00008 3.14145 -0.00012 3.14154 3.14145 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-0.00080 -0.00075 -0.00077 -0.00081 -0.00077 -0.00079 -0.00008 -0.00007 -0.00012 -0.00011 -0.00010 -0.00014 -0.00010 -0.00009 -0.00014 -0.00018 -0.00017 -0.00020 -0.00019 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 3.57932 2.82563 2.63700 2.37106 2.43948 2.43594 2.81342 2.92420 2.92858 2.09717 2.09625 2.90006 2.08981 2.09166 2.88909 2.09062 2.09097 2.08330 2.08803 2.08069 2.08105 2.82790 2.67329 2.68209 2.65836 2.06668 2.66861 2.06566 2.66944 2.66539 2.06791 2.06583 2.02646 2.16881 2.05500 2.05938 1.94929 1.91531 1.90880 1.91275 1.91292 1.86274 1.94229 1.91139 1.91721 1.90516 1.90908 1.87752 1.94373 1.91493 1.91702 1.90902 1.90960 1.86797 1.93598 1.80995 1.89418 1.95399 1.93884 1.92618 1.92909 1.83491 1.83445 1.96502 1.96662 1.92474 2.05419 2.13215 2.09685 2.15628 1.95031 2.17657 2.06767 2.10375 2.11177 2.09692 2.07629 2.10997 2.07443 2.07235 2.13641 2.10131 2.09316 2.08872 2.06722 2.08445 2.13151 -1.50097 2.68178 0.63361 -0.01847 3.13027 3.14119 -0.00031 -0.00035 3.14134 3.12403 -1.05117 1.00722 0.99924 3.10722 -1.11757 -1.03860 1.06939 3.12777 3.11652 1.00038 -1.04838 -1.04039 3.12665 1.07789 0.99835 -1.11779 3.11664 -3.11573 -1.10314 1.05907 1.05582 3.06840 -1.05257 -0.99417 1.01841 -3.10256 3.13474 -1.10226 1.08811 -1.02885 1.01734 -3.07548 1.01214 3.05832 -1.03449 3.13447 0.00012 -0.00820 3.14063 3.14129 -0.00043 0.00076 -3.14097 -3.14145 0.00131 -0.00097 -3.14139 3.14145 -0.00024 -0.00001 3.14149 0.00064 -3.14094 3.14104 -0.00053 3.14141 -0.00024 -0.00008 3.14145 -0.00012 3.14154 3.14146 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.004924 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.856944e-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 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 17 17 18 11 10 13 13 6 6 16 8 9 19 20 10 21 22 11 23 24 25 26 27 28 13 14 15 16 29 17 30 18 18 31 32 1.8941 1.4953 1.3954 1.2547 1.2909 1.289 1.4888 1.5474 1.5497 1.1098 1.1093 1.5346 1.1059 1.1069 1.5288 1.1063 1.1065 1.1024 1.1049 1.1011 1.1012 1.4965 1.4146 1.4193 1.4067 1.0936 1.4122 1.0931 1.4126 1.4105 1.0943 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 2 2 2 8 8 25 1 1 1 9 9 27 13 13 14 2 2 3 12 12 16 12 12 17 6 6 14 15 15 18 16 16 17 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 16 16 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 15 15 3 12 12 16 29 29 17 30 30 14 18 18 18 31 31 17 32 32 116.109 124.2647 117.742 117.9933 111.6862 109.7371 109.3692 109.593 109.6018 106.7265 111.2858 109.5174 109.846 109.1587 109.3793 107.5742 111.3682 109.718 109.8363 109.3795 109.4108 107.0266 110.9232 103.7006 108.5285 111.9546 111.0902 110.3621 110.5277 105.1318 105.1049 112.589 112.6794 110.28 117.6968 122.1624 120.1408 123.5449 111.7443 124.7094 118.4673 120.5359 120.9968 120.1449 118.9629 120.8922 118.8551 118.7359 122.4089 120.3958 119.9293 119.6748 118.4422 119.4314 122.1264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 4 4 5 5 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 14 14 15 15 13 13 15 15 13 13 14 14 12 12 29 29 12 12 30 30 6 6 14 14 15 15 31 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 25 26 3 12 14 18 14 18 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 1 27 28 1 27 28 1 27 28 2 3 2 3 16 29 16 29 17 30 17 30 6 18 6 18 18 31 18 31 17 32 17 32 16 32 16 -85.9941 153.6617 36.3116 -1.0563 179.3523 179.9788 -0.0158 -0.0178 179.9876 179.0101 -60.2072 57.7304 57.2692 178.0519 -64.0105 -59.49 61.2927 179.2303 178.5958 57.348 -60.037 -59.5801 179.172 61.7871 57.2306 -64.0172 178.5978 -178.4672 -63.1573 60.7298 60.5397 175.8495 -60.2633 -56.9152 58.3946 -177.7182 179.6121 -63.1506 62.351 -58.9428 58.2946 -176.2039 57.9972 175.2345 -59.264 179.6019 0.0162 -0.4588 179.9555 179.984 -0.0245 0.0435 -179.965 -179.9936 0.0738 -0.0558 -179.9884 179.9921 -0.0135 0.0007 179.9951 0.0372 -179.9615 179.9685 -0.0302 179.9896 -0.0141 -0.0048 179.9915 -0.007 179.9967 179.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 257.58569999999986 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.647862 0.000000 7.915365 2.263701 0.000000 13.548388 7.067327 6.413172 0.000000 12.347751 6.329993 5.052575 2.164494 0.000000 12.503358 6.097082 5.249112 1.219825 1.218128 0.000000 4.101977 3.791996 4.428904 10.428431 9.319152 9.360979 0.000000 5.222515 2.434538 3.179438 8.923691 7.901994 7.878583 1.532193 0.000000 2.700207 4.955420 5.367589 11.136549 9.996209 10.081633 1.534715 2.526425 0.000000 6.564262 1.463777 2.710301 8.415333 7.472683 7.383666 2.518950 1.525091 3.880897 0.000000 1.796370 6.267554 6.673420 12.618945 11.420187 11.545784 2.518738 3.877680 1.522333 5.037673 0.000000 9.409484 2.347467 2.422356 4.720394 4.137015 3.768306 5.871371 4.380770 6.800471 3.719062 8.230570 0.000000 8.201407 1.377405 1.208536 6.029103 5.055435 4.964495 4.543781 3.120733 5.558134 2.430452 6.930582 1.485159 0.000000 10.278401 3.641022 2.899355 3.571515 2.737144 2.489551 6.922587 5.447858 7.750822 4.895086 9.191881 1.401816 2.475589 0.000000 9.875950 2.694666 3.659658 4.941947 4.954264 4.267390 6.335194 4.866089 7.276587 4.154018 8.697201 1.404498 2.521410 2.435990 0.000000 11.476072 4.757587 4.296877 2.309946 2.312215 1.481088 8.182201 6.675752 8.974227 6.116539 10.443823 2.411076 3.760077 1.401094 2.786325 0.000000 11.121717 4.093192 4.845281 4.123569 4.727450 3.768173 7.699001 6.218629 8.574126 5.551643 10.016822 2.428371 3.799348 2.815846 1.398659 2.416531 0.000000 11.872416 4.951481 5.109252 2.729696 3.574834 2.490636 8.533242 7.016097 9.351701 6.403103 10.826878 2.804583 4.289521 2.446766 2.422232 1.405813 1.395105 0.000000 4.410734 4.045405 5.123393 10.963703 9.999713 9.941729 1.107938 2.177281 2.177149 2.751380 2.755263 6.298638 5.046605 7.474173 6.559734 8.676294 7.911919 8.879976 0.000000 4.419459 4.142082 4.391618 10.677609 9.405112 9.557883 1.108704 2.174669 2.177306 2.756424 2.750519 6.168506 4.733755 7.122652 6.792073 8.452885 8.181529 8.930044 1.772004 0.000000 5.328576 2.742150 2.649634 8.465779 7.264628 7.372626 2.182905 1.111448 2.771756 2.165680 4.182086 4.188074 2.910864 5.026296 4.934295 6.305075 6.237267 6.835270 3.101710 2.537412 0.000000 5.313446 2.595820 3.734704 8.814607 8.009775 7.854618 2.184744 1.108520 2.763495 2.167722 4.183086 4.371916 3.392218 5.505426 4.605480 6.593466 5.874313 6.762837 2.555256 3.100357 1.767945 0.000000 2.876372 5.117541 5.079991 10.775765 9.505387 9.694948 2.183006 2.758523 1.110419 4.180397 2.169295 6.681387 5.448522 7.464793 7.323462 8.704932 8.587870 9.217951 3.100089 2.547840 2.538021 3.078326 0.000000 2.858626 5.044815 5.726700 11.065022 10.098080 10.078692 2.183058 2.765061 1.109865 4.180350 2.169923 6.807333 5.726697 7.805824 7.115669 8.927777 8.339065 9.176433 2.545231 3.100325 3.105257 2.537601 1.764368 0.000000 6.827158 1.993405 3.713222 9.022606 8.263427 8.061511 2.813223 2.211939 4.238728 1.104915 5.226179 4.317976 3.238988 5.604744 4.441666 6.716539 5.794942 6.809549 2.587595 3.135335 3.115495 2.578386 4.778106 4.441762 0.000000 6.882079 2.099968 2.481651 8.545724 7.401157 7.453857 2.872012 2.202782 4.277905 1.104460 5.289426 4.007092 2.601647 4.998229 4.680618 6.300548 6.058626 6.761216 3.222278 2.661705 2.505829 3.103956 4.452812 4.809753 1.819579 0.000000 2.372114 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22407 0.97372 1.01198 1.08035 0.92208 1.79780 1.79930 1.79157 0.22792 0.22782 0.22830 0.85812 0.87729 0.78075 0.87092 0.89005 0.72207 1.13232 0.85934 0.94414 0.89101 1.02678 1.22567 1.19431 0.21047 0.41914 0.37379 1.13244 0.85922 0.97187 0.84116 1.26714 1.05532 1.09101 0.40278 0.26445 0.32243 1.13260 0.85893 0.98240 0.90731 1.00700 1.13264 1.20988 0.22378 0.33459 0.39147 1.13260 0.85892 0.98327 0.90611 1.33188 0.97315 1.04374 0.41311 0.23811 0.29171 1.15949 0.83052 0.90123 0.55871 1.00578 0.98028 0.99949 0.14941 0.15763 0.22199 1.17427 0.81425 0.72230 0.62361 0.86261 0.91166 0.89327 0.06889 0.17189 0.13882 1.17426 0.81423 0.72559 0.61214 0.86659 0.91513 0.89479 0.06440 0.16868 0.13706 1.17429 0.81424 0.72509 0.59848 0.84787 0.91729 0.90001 0.00592 0.17830 0.16160 1.17443 0.81409 0.75014 0.62358 0.69795 0.93890 0.94841 0.03238 0.18083 0.16048 1.17437 0.81412 0.72934 0.78071 0.86302 0.92704 0.83788 0.10929 0.24539 0.15840 1.17431 0.81384 0.75452 0.46444 0.89175 0.87278 0.86611 -0.04545 -0.02976 -0.01003 1.17449 0.81382 0.80482 0.18246 0.88510 0.82861 0.78670 0.07640 0.12470 0.12489 1.17436 0.81391 0.75287 0.60057 0.89586 0.87752 0.84779 0.13081 0.19564 0.19338 1.17440 0.81394 0.75821 0.57462 0.93405 0.84093 0.83346 0.11317 0.11283 0.18076 1.17436 0.81392 0.76811 0.35439 0.85356 0.89738 0.83799 -0.07486 -0.03807 0.06604 1.17437 0.81410 0.75596 0.51835 0.90208 0.87515 0.84899 -0.05613 0.18053 0.16424 1.17439 0.81402 0.75833 0.55657 0.94931 0.84550 0.82151 0.16218 0.13987 0.13479 0.51405 0.28803 0.51298 0.28119 0.50914 0.24592 0.51083 0.27503 0.50985 0.26110 0.51022 0.26586 0.51520 0.25920 0.51092 0.25608 0.51022 0.22759 0.51061 0.22971 0.49861 0.18593 0.50870 0.20779 0.51493 0.23918 0.50535 0.20658 2.4100 -1.9511 5.2886 6.1306 -145.0165 -110.8174 -117.2750 13.2535 1.8026 -0.1987 -20.6468 13.5522 7.0946 13.2535 1.8026 -0.1987 -284.8553 11.1852 110.8250 -87.1829 32.8406 210.0893 -82.8584 -2.9735 46.8452 -5.6384 -15965.2427 -582.3508 -1030.5347 251.1705 797.5291 -105.9244 52.5747 352.6235 71.6701 -2231.5859 -2658.0251 -258.5446 -25.1985 75.0029 -4.3808 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 0 257.58569999999986 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.874142 0.000000 8.147321 2.335930 0.000000 13.878436 7.200020 6.454679 0.000000 12.536359 6.402053 4.999969 2.280751 0.000000 12.744919 6.156040 5.212834 1.290910 1.289037 0.000000 4.237237 3.869708 4.478223 10.577010 9.336154 9.419156 0.000000 5.379415 2.495974 3.345672 9.123454 8.023806 8.003534 1.547424 0.000000 2.820617 5.058455 5.508847 11.359065 10.102919 10.220215 1.549744 2.562917 0.000000 6.728009 1.495260 2.762903 8.547239 7.513513 7.434017 2.544372 1.534647 3.924760 0.000000 1.894115 6.374554 6.734130 12.786753 11.431175 11.618631 2.542753 3.919520 1.528834 5.087113 0.000000 9.686056 2.394557 2.439675 4.805500 4.188210 3.785182 5.970279 4.505301 6.957789 3.777327 8.360893 0.000000 8.437958 1.395439 1.254708 6.121386 5.089506 4.984235 4.601647 3.230447 5.682430 2.453476 7.015859 1.496469 0.000000 10.525755 3.691856 2.876946 3.647466 2.774333 2.493392 6.985953 5.571604 7.890141 4.940650 9.276402 1.414649 2.491699 0.000000 10.222059 2.770588 3.712916 5.017146 5.024589 4.286684 6.513787 5.013089 7.487729 4.264901 8.920507 1.419300 2.552462 2.456013 0.000000 11.751285 4.818624 4.281783 2.381666 2.383230 1.488823 8.272935 6.807667 9.134724 6.180432 10.560897 2.424312 3.780810 1.406740 2.797867 0.000000 11.493587 4.182746 4.891927 4.180264 4.807945 3.784361 7.895908 6.378608 8.805558 5.676965 10.264545 2.453911 3.840082 2.838807 1.412164 2.425434 0.000000 12.218389 5.044575 5.135297 2.770538 3.652252 2.496853 8.697635 7.179126 9.567720 6.516284 11.031970 2.838596 4.334582 2.470714 2.449332 1.412600 1.410468 0.000000 4.545744 4.151344 5.159839 11.180612 10.058583 10.055832 1.109773 2.187691 2.187868 2.769046 2.785294 6.444953 5.118758 7.579844 6.817754 8.828522 8.204233 9.129914 0.000000 4.539195 4.172684 4.300547 10.657420 9.232408 9.445560 1.109287 2.182575 2.187620 2.780898 2.766513 6.150391 4.687427 7.038326 6.876603 8.393349 8.272206 8.961853 1.780651 0.000000 5.477121 2.742130 2.846960 8.581040 7.337598 7.427510 2.181955 1.105877 2.804730 2.166115 4.211354 4.236370 2.988250 5.090111 4.966453 6.354527 6.271266 6.885838 3.099301 2.520712 0.000000 5.467333 2.717060 4.035311 9.216038 8.349373 8.184195 2.186921 1.106862 2.790357 2.169693 4.218950 4.652147 3.631381 5.813286 4.880785 6.914048 6.175075 7.096561 2.550025 3.099533 1.785298 0.000000 2.979905 5.185188 5.233242 10.927171 9.572354 9.776948 2.186898 2.785738 1.106305 4.218564 2.164188 6.786648 5.553029 7.560188 7.450778 8.801422 8.720393 9.344380 3.102072 2.547694 2.571721 3.101055 0.000000 2.971697 5.188658 5.977064 11.465576 10.395627 10.393993 2.188563 2.809108 1.106495 4.224341 2.164731 7.079611 5.942956 8.091532 7.423353 9.244101 8.684303 9.534087 2.534842 3.102894 3.163168 2.580859 1.779080 0.000000 6.985184 2.057191 3.753055 9.215342 8.345001 8.163922 2.843579 2.198998 4.270563 1.102440 5.283031 4.423375 3.277505 5.691662 4.630809 6.838189 6.010193 7.001818 2.615900 3.193427 3.098763 2.524235 4.801713 4.448562 0.000000 6.964060 2.122905 2.433735 8.606960 7.349328 7.428929 2.812156 2.190061 4.254884 1.104936 5.245284 4.014251 2.570222 4.974994 4.758965 6.300118 6.147561 6.822791 3.132642 2.592045 2.520623 3.097099 4.451668 4.794714 1.812170 0.000000 2.426685 6.632961 6.675374 12.895919 11.386152 11.683357 2.850169 4.272834 2.200646 5.288474 1.101054 8.547947 7.134390 9.366715 9.248494 10.704243 10.613040 11.293054 3.202114 2.622820 4.441779 4.808197 2.526774 3.101147 5.566560 5.214296 0.000000 2.426418 6.631015 7.278113 13.361300 12.095771 12.211074 2.845198 4.284988 2.201903 5.286599 1.101239 8.783129 7.442789 9.804976 9.223439 11.075047 10.580977 11.451396 2.636709 3.164106 4.812767 4.484030 3.102043 2.534856 5.251863 5.506579 1.807095 0.000000 10.344236 4.060749 2.565339 3.993743 2.454496 2.713323 6.926578 5.630259 7.795069 5.075926 9.111952 2.183894 2.693230 1.093640 3.450289 2.181641 3.932432 3.460329 7.619599 6.830130 5.010146 6.041186 7.366554 8.126460 5.944329 4.908374 9.086077 9.719510 0.000000 9.763597 2.401391 4.015426 6.089741 6.090973 5.379669 6.026370 4.576229 7.028766 3.806298 8.430608 2.170671 2.762722 3.438232 1.093097 3.890846 2.184982 3.444213 6.184452 6.500663 4.755784 4.310675 7.138993 6.878479 3.959746 4.480527 8.839644 8.624241 4.343514 0.000000 12.023450 4.823454 5.852561 4.838349 5.777549 4.665366 8.474999 6.976631 9.364133 6.285948 10.819103 3.444907 4.724925 3.933093 2.175704 3.420428 1.094289 2.171439 8.681221 8.942697 6.983984 6.638731 9.358912 9.138263 6.467322 6.862343 11.246526 11.058867 5.026720 2.519383 0.000000 13.230205 6.117466 6.200414 2.420011 3.968792 2.688879 9.769527 8.243424 10.608365 7.596477 12.084810 3.931328 5.426892 3.447987 3.452583 2.169819 2.196455 1.093188 10.193996 10.050017 7.942008 8.115760 10.369402 10.538156 8.051613 7.911749 12.362555 12.505423 4.345265 4.367165 2.533693 0.000000 0.9186086 0.0888476 0.0854939 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 7787 LenP2D= 24789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.43D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1279.74691924513 -1279.15035280674 0.596566438387 -1277.62002698277 1.530325823974 -1279.95228328419 -2.332256301423 -1280.09514996182 -0.142866677630 -1280.06747321248 0.027676749345 -1280.13738932389 -0.069916111413 -1280.18729955412 -0.049910230225 -1280.18789828415 -0.000598730036 -1280.18822656174 -0.000328277584 -1280.18823895881 -0.000012397076 -1280.18815119945 0.000087759360 -1280.18814992019 0.000001279263 -1280.18815135873 -0.000001438544 -1280.18815147335 -0.000000114619 -1280.18815154088 -0.000000067530 -1280.18815155006 -0.000000009176 -1280.18815155047 -0.000000000415 -1280.18815155053 -0.000000000055 -1280.18815155051 0.000000000022 -1280.18815155 20 1.276179570582e+03 -5.604241798510e+03 1.750487126167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.48178766e-01 -7.67634700e-01 2.08068806e+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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023281211 -0.013245778 -0.025403469 -0.007263627 -0.013016345 0.013218785 0.009316318 0.054177664 -0.044967432 -0.083384147 -0.048567409 0.006345634 0.019391443 0.075453807 -0.058649342 0.051451029 -0.021796426 0.042256491 0.000481745 0.000823931 -0.000409799 -0.000503838 0.001411668 -0.004112084 -0.003445076 -0.000165414 -0.000346673 -0.000185446 -0.003063251 0.005058285 -0.009773450 0.011454670 0.018608788 0.002427459 0.004323421 -0.002943403 -0.011519596 -0.041460543 0.033465794 -0.004023039 0.009441694 -0.010392146 0.008398969 -0.006184605 0.009122728 0.010024766 -0.003961027 0.007992854 0.000628967 -0.007109312 0.006631308 -0.016012659 -0.003204417 -0.004217814 0.000062339 -0.001143380 0.000930170 -0.000226245 0.000600224 -0.000614843 0.001767865 0.001210355 0.003500484 0.001097220 0.000461312 0.003519104 0.001659838 0.001556373 0.002085436 0.001690998 0.001353239 0.002036676 0.006800872 0.003224523 -0.002280307 0.002813160 0.000676370 -0.000783997 -0.001938850 -0.002024155 0.000369192 -0.002364865 0.000302433 -0.001171607 -0.000294491 -0.003483160 0.002964130 -0.001497542 0.001580696 -0.001971024 -0.000518106 -0.001454440 0.001048630 0.001656779 0.001827280 -0.000890551 0.083384147 0.019192158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1280.21057709166 -1280.21063551297 -0.000058421315 -1280.21066665206 -0.000031139086 -1280.21066279218 0.000003859876 -1280.21066692187 -0.000004129682 -1280.21066692379 -0.000000001924 -1280.21066700582 -0.000000082030 -1280.21066701550 -0.000000009677 -1280.21066701591 -0.000000000413 -1280.21066701602 -0.000000000111 -1280.21066701600 0.000000000019 -1280.21066702 11 1.275110184485e+03 -5.558078223428e+03 1.728142410443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97398 1.01221 1.08090 0.92851 1.79572 1.79882 1.79294 0.22840 0.22817 0.22860 0.82780 0.86749 0.79299 0.85898 0.90473 0.78584 1.13239 0.85929 0.94835 0.90530 1.01281 1.21499 1.18879 0.21983 0.41794 0.38008 1.13254 0.85914 0.97565 0.86230 1.27221 1.03537 1.06641 0.42457 0.27596 0.33627 1.13277 0.85882 0.99188 0.93107 0.95065 1.13355 1.20039 0.23222 0.36159 0.40929 1.13277 0.85881 0.99292 0.93025 1.31810 0.93624 1.02915 0.42762 0.25265 0.31487 1.15967 0.83046 0.89536 0.64711 0.97607 0.95654 0.97443 0.13889 0.16622 0.23174 1.17430 0.81427 0.72237 0.63054 0.85487 0.90526 0.89457 0.07114 0.15814 0.14063 1.17428 0.81424 0.72661 0.61345 0.85994 0.90889 0.89969 0.06795 0.16054 0.14761 1.17429 0.81425 0.72621 0.60018 0.84633 0.91047 0.90576 0.01304 0.16355 0.16232 1.17445 0.81410 0.74841 0.63330 0.69052 0.93183 0.95064 0.02983 0.16788 0.16906 1.17447 0.81410 0.73207 0.78581 0.83997 0.90557 0.83229 0.11431 0.21524 0.18782 1.17435 0.81388 0.75391 0.48067 0.88346 0.86863 0.85857 -0.05343 -0.03277 0.00398 1.17459 0.81385 0.80377 0.22941 0.87149 0.81414 0.76935 0.07786 0.12024 0.12659 1.17438 0.81392 0.75499 0.60154 0.89059 0.88008 0.84158 0.11952 0.19249 0.18977 1.17443 0.81396 0.75857 0.58214 0.92904 0.83811 0.82812 0.11076 0.11927 0.18308 1.17440 0.81396 0.76846 0.36115 0.85361 0.89035 0.82929 -0.09881 -0.03726 0.06234 1.17440 0.81412 0.75614 0.52917 0.89566 0.87272 0.84150 -0.04822 0.18026 0.16419 1.17441 0.81404 0.75937 0.56420 0.95087 0.84040 0.81402 0.16090 0.13410 0.13708 0.51304 0.29217 0.51225 0.28291 0.51129 0.24951 0.51180 0.27446 0.51094 0.26158 0.51107 0.26621 0.51537 0.25611 0.50945 0.25537 0.51129 0.22639 0.51154 0.22909 0.50017 0.17720 0.51008 0.20866 0.51321 0.24171 0.50571 0.20220 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 Cl O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.073941 -0.279758 -0.240422 -0.202207 -0.193356 0.023513 -0.366073 -0.373198 -0.316410 -0.310018 -0.601666 0.248757 0.198706 -0.458852 -0.337475 0.382522 -0.179952 -0.349392 0.194792 0.204842 0.239199 0.213740 0.227483 0.222720 0.228514 0.235184 0.262318 0.259369 0.322626 0.281262 0.245080 0.292093 0.00000 9.25886644e-01 -8.79394033e-01 2.20797942e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3534 -2.2352 5.6121 6.4831 -149.4983 -111.0625 -118.1413 15.5683 1.8596 -0.1837 -23.2643 15.1715 8.0927 15.5683 1.8596 -0.1837 -323.7835 5.0615 113.5211 -86.2501 23.4394 229.6335 -83.1206 -4.8404 46.9727 -6.7984 -17029.9824 -590.3462 -1072.8444 306.3109 913.7426 -112.9479 75.3263 394.8754 100.8673 -2308.5770 -2792.7607 -267.3536 -4.3750 77.8771 -4.1220 0 -1280.210667 7.17E-9 5.534E-6 -17.2964203,11.2796758,6.0167445,11.5746768,1.3825408,-0.1365747 C01 [X(C12H14Cl1N1O4)] 0.9258866 -0.879394 2.2079794 @ -0.000003852 0.000007690 0.000002666 -0.000001154 -0.000000568 -0.000001411 -0.000001522 0.000002954 0.000000621 -0.000007267 0.000000318 -0.000000928 0.000000604 0.000012518 -0.000003327 0.000015753 -0.000008283 0.000017826 0.000001188 -0.000000469 -0.000000464 0.000001508 0.000000803 0.000000707 -0.000003939 0.000003192 0.000003816 -0.000005940 -0.000006468 0.000004125 0.000006951 -0.000002993 -0.000009394 0.000001164 0.000003849 -0.000002933 0.000003621 -0.000003208 0.000004337 0.000007695 -0.000003881 0.000009906 0.000000946 -0.000004801 -0.000000502 -0.000021768 0.000012481 -0.000019477 -0.000004471 -0.000003396 -0.000004527 0.000008966 -0.000005980 0.000006202 0.000000096 -0.000002952 0.000000649 -0.000001154 0.000000136 0.000002236 -0.000000066 0.000002052 -0.000000132 0.000000775 -0.000001209 -0.000002991 -0.000000611 0.000004143 -0.000000800 0.000000489 0.000000613 -0.000003329 0.000001845 -0.000004363 -0.000000924 0.000002127 -0.000001414 0.000002232 -0.000001052 0.000003061 0.000003675 -0.000000500 0.000001732 0.000002220 -0.000000977 0.000002480 0.000002090 0.000000788 -0.000003652 -0.000003009 0.000000779 -0.000004160 -0.000005100 -0.000001022 -0.000000225 -0.000004061 257.58569999999986 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239340 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.58569999999986 0 1 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8805.inp" -scrdir="/scratch/" chk=000239340-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 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=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239340 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000031 0.100724 0.030119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.670441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.6149987482 216 500 216 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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 0 257.58569999999986 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.874142 0.000000 8.147321 2.335930 0.000000 13.878436 7.200020 6.454679 0.000000 12.536359 6.402053 4.999969 2.280751 0.000000 12.744920 6.156041 5.212834 1.290910 1.289037 0.000000 4.237237 3.869708 4.478222 10.577009 9.336154 9.419156 0.000000 5.379415 2.495973 3.345671 9.123454 8.023806 8.003534 1.547424 0.000000 2.820617 5.058455 5.508847 11.359064 10.102919 10.220215 1.549744 2.562917 0.000000 6.728009 1.495260 2.762903 8.547239 7.513514 7.434017 2.544371 1.534646 3.924759 0.000000 1.894116 6.374553 6.734130 12.786753 11.431175 11.618631 2.542753 3.919520 1.528833 5.087112 0.000000 9.686055 2.394557 2.439675 4.805500 4.188211 3.785183 5.970279 4.505300 6.957789 3.777328 8.360892 0.000000 8.437957 1.395439 1.254708 6.121386 5.089507 4.984235 4.601646 3.230446 5.682430 2.453476 7.015858 1.496469 0.000000 10.525755 3.691856 2.876947 3.647465 2.774333 2.493392 6.985953 5.571604 7.890141 4.940650 9.276402 1.414650 2.491700 0.000000 10.222059 2.770588 3.712916 5.017146 5.024589 4.286685 6.513786 5.013089 7.487728 4.264901 8.920507 1.419300 2.552462 2.456013 0.000000 11.751285 4.818624 4.281783 2.381666 2.383231 1.488824 8.272935 6.807666 9.134724 6.180432 10.560896 2.424312 3.780811 1.406740 2.797866 0.000000 11.493586 4.182746 4.891927 4.180264 4.807945 3.784361 7.895908 6.378608 8.805558 5.676965 10.264545 2.453910 3.840082 2.838807 1.412164 2.425433 0.000000 12.218389 5.044575 5.135297 2.770537 3.652252 2.496853 8.697635 7.179126 9.567720 6.516284 11.031970 2.838597 4.334582 2.470714 2.449332 1.412599 1.410468 0.000000 4.545744 4.151344 5.159839 11.180611 10.058583 10.055832 1.109773 2.187691 2.187869 2.769045 2.785294 6.444952 5.118758 7.579844 6.817754 8.828521 8.204233 9.129914 0.000000 4.539195 4.172683 4.300546 10.657420 9.232407 9.445559 1.109287 2.182575 2.187621 2.780898 2.766513 6.150391 4.687426 7.038326 6.876603 8.393348 8.272206 8.961853 1.780651 0.000000 5.477121 2.742129 2.846960 8.581039 7.337598 7.427510 2.181955 1.105877 2.804730 2.166114 4.211354 4.236370 2.988249 5.090111 4.966453 6.354527 6.271266 6.885838 3.099301 2.520712 0.000000 5.467333 2.717060 4.035312 9.216038 8.349374 8.184195 2.186921 1.106862 2.790357 2.169693 4.218950 4.652147 3.631381 5.813286 4.880785 6.914048 6.175075 7.096561 2.550025 3.099533 1.785298 0.000000 2.979905 5.185187 5.233242 10.927171 9.572354 9.776948 2.186899 2.785738 1.106304 4.218563 2.164188 6.786648 5.553029 7.560188 7.450778 8.801422 8.720392 9.344380 3.102071 2.547694 2.571722 3.101055 0.000000 2.971696 5.188658 5.977064 11.465576 10.395627 10.393993 2.188563 2.809109 1.106495 4.224340 2.164731 7.079611 5.942956 8.091532 7.423353 9.244101 8.684303 9.534087 2.534842 3.102895 3.163168 2.580859 1.779079 0.000000 6.985184 2.057191 3.753054 9.215341 8.345000 8.163922 2.843579 2.198998 4.270563 1.102440 5.283030 4.423375 3.277504 5.691662 4.630809 6.838188 6.010193 7.001818 2.615900 3.193426 3.098762 2.524235 4.801712 4.448562 0.000000 6.964060 2.122906 2.433734 8.606960 7.349328 7.428930 2.812155 2.190061 4.254884 1.104937 5.245283 4.014251 2.570222 4.974995 4.758965 6.300118 6.147561 6.822791 3.132641 2.592044 2.520623 3.097100 4.451668 4.794714 1.812169 0.000000 2.426685 6.632961 6.675374 12.895919 11.386152 11.683357 2.850170 4.272835 2.200646 5.288473 1.101054 8.547947 7.134390 9.366715 9.248494 10.704243 10.613040 11.293054 3.202115 2.622821 4.441780 4.808198 2.526774 3.101146 5.566560 5.214296 0.000000 2.426418 6.631014 7.278112 13.361299 12.095771 12.211073 2.845198 4.284988 2.201903 5.286598 1.101239 8.783128 7.442788 9.804976 9.223438 11.075046 10.580976 11.451395 2.636709 3.164106 4.812767 4.484030 3.102043 2.534855 5.251863 5.506578 1.807095 0.000000 10.344236 4.060750 2.565339 3.993743 2.454496 2.713323 6.926578 5.630258 7.795068 5.075926 9.111952 2.183895 2.693230 1.093640 3.450289 2.181641 3.932432 3.460329 7.619598 6.830130 5.010145 6.041186 7.366554 8.126460 5.944329 4.908374 9.086077 9.719509 0.000000 9.763597 2.401391 4.015426 6.089740 6.090973 5.379669 6.026370 4.576229 7.028766 3.806298 8.430608 2.170670 2.762722 3.438232 1.093096 3.890845 2.184982 3.444213 6.184452 6.500663 4.755783 4.310675 7.138993 6.878479 3.959746 4.480527 8.839644 8.624240 4.343514 0.000000 12.023449 4.823454 5.852560 4.838349 5.777549 4.665366 8.474999 6.976631 9.364133 6.285948 10.819102 3.444906 4.724924 3.933092 2.175704 3.420427 1.094289 2.171439 8.681221 8.942697 6.983983 6.638730 9.358911 9.138264 6.467321 6.862343 11.246525 11.058867 5.026720 2.519383 0.000000 13.230204 6.117466 6.200413 2.420010 3.968792 2.688878 9.769526 8.243423 10.608364 7.596477 12.084809 3.931328 5.426892 3.447986 3.452583 2.169818 2.196454 1.093187 10.193995 10.050017 7.942007 8.115759 10.369401 10.538155 8.051613 7.911748 12.362554 12.505422 4.345265 4.367164 2.533693 0.000000 C12H14ClNO4 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 0 257.58569999999986 AuxInfo=1/0/N:7,9,8,17,15,18,11,10,14,12,16,13,1,6,3,4,5,2/E:(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32ClOO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s2s8;s1s9;;s2s3s12;s12;s12;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9186087 0.0888476 0.0854939 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 7787 LenP2D= 24789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.43D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1279.74927023831 -1279.06431177668 0.684958461634 -1277.60434709892 1.459964677757 -1279.93252193978 -2.328174840860 -1280.04564233450 -0.113120394721 -1279.99225316876 0.053389165743 -1280.15641030584 -0.164157137082 -1280.20846486750 -0.052054561660 -1280.20956185220 -0.001096984699 -1280.21059456097 -0.001032708770 -1280.21061356571 -0.000019004741 -1280.21061892038 -0.000005354668 -1280.21067457167 -0.000055651291 -1280.21065553943 0.000019032239 -1280.21067561018 -0.000020070743 -1280.21067705125 -0.000001441075 -1280.21067741927 -0.000000368024 -1280.21067745346 -0.000000034182 -1280.21067746443 -0.000000010974 -1280.21067746482 -0.000000000395 -1280.21067746489 -0.000000000061 -1280.21067746491 -0.000000000023 -1280.21067746 22 1.275110034572e+03 -5.558078086658e+03 1.728142375873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753455. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 1.04D-14 1.01D-09 XBig12= 4.26D+02 9.87D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 4.92D+02 7.15D+00. 96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 8.59D-01 9.32D-02. 96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 7.64D-04 3.22D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 1.38D-07 4.24D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 1.44D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 4.35D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.842 -10.177 150.404 -17.474 -17.499 112.334 381.617 -3.715 333.483 -61.388 -80.036 218.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.200S Mon Feb 5 02:23:39 2018 -100.68517 -18.82611 -18.81001 -18.80975 -18.77979 -14.22051 -10.05092 -9.99048 -9.97243 -9.96204 -9.96060 -9.95545 -9.95343 -9.95205 -9.94966 -9.92168 -9.91820 -9.91804 -9.16387 -6.98957 -6.97605 -6.97587 -1.11959 -1.02694 -0.96445 -0.94997 -0.83418 -0.77689 -0.76162 -0.74483 -0.73077 -0.69611 -0.65844 -0.64163 -0.60423 -0.57167 -0.56595 -0.54587 -0.52255 -0.50889 -0.47820 -0.47113 -0.47051 -0.46501 -0.45106 -0.43872 -0.43132 -0.42467 -0.42064 -0.41475 -0.39628 -0.39186 -0.38122 -0.36596 -0.36481 -0.35495 -0.35202 -0.34011 -0.32704 -0.31936 -0.31206 -0.30609 -0.27943 -0.27725 -0.27178 -0.26869 -0.26566 -0.25136 -0.25115 -0.25065 -0.24722 -0.14812 -0.11257 -0.06612 -0.02983 -0.01898 0.02701 0.04941 0.06973 0.07184 0.07672 0.08408 0.09654 0.10951 0.11212 0.11780 0.12511 0.12986 0.13412 0.14167 0.14732 0.15349 0.15953 0.16163 0.16928 0.17671 0.18433 0.19908 0.20518 0.20798 0.21140 0.21488 0.21665 0.22185 0.23409 0.24402 0.26108 0.26956 0.27340 0.28086 0.28291 0.28990 0.29689 0.30118 0.30680 0.30930 0.31606 0.32502 0.33510 0.34377 0.35137 0.35559 0.36138 0.36733 0.36871 0.38893 0.39712 0.40423 0.41139 0.42764 0.43561 0.44236 0.45137 0.45779 0.46406 0.47469 0.49266 0.51298 0.51748 0.53422 0.55245 0.56028 0.57560 0.58858 0.59778 0.62234 0.63954 0.64800 0.66253 0.66823 0.69047 0.71036 0.71611 0.72549 0.73353 0.74460 0.78222 0.80143 0.81465 0.81781 0.82981 0.85951 0.88058 0.90078 0.90558 0.93320 0.93945 0.95080 0.95543 0.97514 0.97949 0.99262 1.01246 1.02760 1.04284 1.07558 1.08026 1.10614 1.11857 1.12778 1.13926 1.17203 1.20476 1.22553 1.26886 1.28683 1.30163 1.36421 1.42886 1.43763 1.53667 1.67754 1.73082 1.75508 5.90606 5.90792 5.92715 8.68443 22.23476 22.45188 22.46691 22.51739 22.52250 22.56824 22.57543 22.62164 22.62851 22.64641 22.66473 22.73717 31.33207 41.43909 41.50006 41.53738 41.54555 217.56158 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 Cl O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.073947 -0.279766 -0.240443 -0.202213 -0.193348 0.023516 -0.366108 -0.373205 -0.316445 -0.310059 -0.601658 0.248893 0.198753 -0.458855 -0.337610 0.382547 -0.179970 -0.349411 0.194804 0.204854 0.239193 0.213755 0.227498 0.222737 0.228507 0.235198 0.262324 0.259373 0.322627 0.281291 0.245072 0.292094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O N C C C C C C C C C C C C -0.073947 -0.279766 -0.240443 -0.202213 -0.193348 0.023516 0.033550 0.079744 0.133790 0.153647 -0.079961 0.248893 0.198753 -0.136228 -0.056319 0.382547 0.065102 -0.057316 0.00000 -8.04516833e-01 2.42049444e+00 -5.51431818e-04 2.36841980e+02 -1.01770425e+01 1.50403737e+02 -1.74737759e+01 -1.74990183e+01 1.12334326e+02 -6.6071 -0.0925 -0.0026 -0.0019 -0.0011 5.7933 14.7110 21.8612 42.1414 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 14.5324 21.8444 42.1118 46.5435 53.9645 67.2584 96.7725 112.5683 124.9747 133.3959 154.9169 171.4300 186.6875 237.5651 259.3628 306.4125 325.8403 383.6098 409.6229 422.9830 443.6144 470.7396 494.2489 538.8872 644.0307 654.9969 678.4680 685.9165 696.0408 739.4828 745.3691 748.9207 773.2815 818.4773 830.1334 839.8454 923.5682 950.1924 965.0316 976.0302 989.4037 1012.1272 1016.1205 1029.3286 1068.6003 1070.0982 1074.4751 1082.2947 1086.0723 1094.3812 1172.4459 1176.5403 1212.0764 1228.6103 1237.3376 1241.8483 1278.1225 1279.8383 1282.4279 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