Gaussian 16 GINC-GANDULLAS ALCAMI Optimization mcpa CONF4 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 52 52 348 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C9H9ClO3)] C1[X(C9H9ClO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 191.54749999999996 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3071,-.3106,.3729;-1.4922,.2293,-.1186;-3.9172,.7559,-.7189;-4.7091,-1.1594,.1167;.6411,1.1413,-.2805;-.162,.0318,.0179;2.0139,1.0097,-.163;.4121,-1.165,.4223;.0171,2.4332,-.7132;2.5869,-.1892,.2403;1.7926,-1.2773,.5339;-2.3592,-.8355,.1193;-3.7918,-.4353,-.1512;2.6488,1.856,-.3909;-.1919,-2.0301,.6597;-.5991,2.3033,-1.6032;-.6308,2.8435,.0624;.7811,3.1752,-.9382;2.2341,-2.2121,.8492;-2.1389,-1.6985,-.5243;-2.3083,-1.1914,1.1558;-4.859,.9197,-.8633; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484859/Gau-784848.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484859/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization mcpa CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 10 6 12 13 22 13 6 7 9 8 10 14 11 15 16 17 18 11 19 13 20 21 1.7295 1.3516 1.3936 1.3255 0.9669 1.1989 1.4017 1.3841 1.4985 1.3877 1.3887 1.0822 1.3896 1.0815 1.0903 1.0907 1.0886 1.3788 1.0809 1.5118 1.0989 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 6 6 7 2 2 5 5 5 10 6 6 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 13 13 20 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 7 9 9 5 8 8 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 13 20 21 20 21 21 4 12 12 118.9124 107.96 118.3583 120.3457 121.2959 115.2603 124.2322 120.5074 121.0617 119.3215 119.6168 120.2732 121.5234 118.2034 111.6168 111.4948 110.7993 106.8311 108.0055 107.9014 119.5535 120.0829 120.3636 119.4357 119.9431 120.6212 110.9042 112.0438 112.3521 107.0428 107.3888 106.8116 124.4782 113.8358 121.6773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 5 5 5 5 14 14 6 6 15 15 1 1 7 7 2 2 20 20 21 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 6 6 12 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 8 13 20 21 4 12 2 8 2 8 10 14 10 14 16 17 18 16 17 18 11 15 11 15 1 11 1 11 10 19 10 19 8 19 8 19 3 4 3 4 3 4 178.0717 -1.9745 -177.1817 -57.6348 62.6226 0.3077 179.2482 -179.9547 0.0896 0.1291 -179.8266 -0.0135 179.9156 179.9019 -0.169 -57.5568 61.8356 -177.9675 122.5295 -118.0781 2.1188 179.9399 -0.1565 -0.1086 179.7951 179.9591 -0.0447 0.0302 -179.9735 0.0495 -179.9935 -179.8574 0.0996 -179.9771 0.0662 0.0267 -179.9301 8.5163 -172.51 -113.9836 64.9901 131.6231 -49.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 361 A 348 A 557 361 842.8064713877 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 348 RedAO= T EigKep= 1.15D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 7.49D-07 NBFU= 347 Berny optimization. local minimum Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00119 0.01608 0.01663 0.02019 0.02147 0.02206 0.02234 0.02253 0.02265 0.02290 0.02296 0.02322 0.02676 0.04770 0.06325 0.07054 0.07142 0.07512 0.12064 0.14135 0.14914 0.15840 0.15999 0.16009 0.16055 0.16098 0.16185 0.19041 0.22352 0.22817 0.24146 0.24635 0.24917 0.25063 0.26709 0.28279 0.29474 0.32484 0.33723 0.33876 0.34287 0.34672 0.34769 0.35005 0.35265 0.35757 0.35962 0.37581 0.43346 0.44109 0.45577 0.46765 0.47856 0.49040 0.52249 0.54447 0.56139 0.60528 1.04556 -2.68868217e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.32922 2.59119 2.66146 2.53675 1.83271 2.27741 2.66055 2.62883 2.84410 2.63356 2.63553 2.04688 2.63996 2.04385 2.06636 2.06637 2.06168 2.61708 2.04488 2.86697 2.07359 2.07356 2.07162 1.86861 2.06356 2.09069 2.12893 2.00233 2.17006 2.11079 2.10667 2.08911 2.08740 2.09490 2.11709 2.07120 1.93439 1.93438 1.93804 1.85721 1.89878 1.89875 2.08287 2.08987 2.11044 2.08001 2.10048 2.10269 1.94895 1.95192 1.95194 1.86280 1.86290 1.88022 2.16660 1.99748 2.11910 -3.14119 0.00043 3.14150 -1.05548 1.05515 -0.00001 3.14145 -3.14156 0.00001 0.00003 -3.14159 -0.00001 3.14159 3.14158 -0.00000 -1.02870 1.02935 -3.14129 2.11289 -2.11225 0.00030 3.14157 -0.00007 0.00001 3.14155 -3.14159 -0.00000 -0.00001 3.14159 -0.00002 3.14158 -3.14156 0.00004 -3.14158 0.00001 0.00001 -3.14159 0.00101 -3.14072 -2.13708 1.00438 2.13919 -1.00254 0.00001 0.00000 -0.00001 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-0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00024 -0.00017 -0.00021 -0.00001 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00031 -0.00028 -0.00028 -0.00031 -0.00028 -0.00028 -0.00000 0.00005 0.00000 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00061 -0.00053 -0.00065 -0.00057 -0.00063 -0.00055 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00006 0.00005 0.00004 0.00007 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 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 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00005 0.00004 -0.00004 -0.00004 -0.00019 -0.00014 -0.00014 0.00000 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00030 -0.00028 -0.00028 -0.00031 -0.00028 -0.00028 0.00000 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00063 -0.00054 -0.00067 -0.00058 -0.00065 -0.00056 3.32926 2.59120 2.66143 2.53674 1.83271 2.27741 2.66056 2.62883 2.84409 2.63354 2.63554 2.04688 2.63999 2.04386 2.06637 2.06637 2.06169 2.61706 2.04487 2.86698 2.07359 2.07358 2.07163 1.86862 2.06355 2.09071 2.12892 2.00234 2.17005 2.11079 2.10667 2.08911 2.08740 2.09490 2.11711 2.07118 1.93440 1.93440 1.93805 1.85721 1.89874 1.89874 2.08286 2.08988 2.11045 2.08001 2.10046 2.10272 1.94894 1.95194 1.95194 1.86283 1.86286 1.88020 2.16662 1.99743 2.11913 -3.14123 0.00039 3.14131 -1.05562 1.05500 -0.00000 3.14154 -3.14157 -0.00000 0.00002 3.14159 -0.00001 -3.14159 3.14159 0.00001 -1.02901 1.02906 -3.14157 2.11258 -2.11253 0.00002 3.14157 -0.00002 0.00001 -3.14158 -3.14159 0.00000 -0.00000 3.14159 -0.00001 3.14159 3.14158 -0.00000 -3.14159 -0.00000 0.00000 3.14159 0.00038 -3.14125 -2.13774 1.00380 2.13854 -1.00309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001703 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.548975e-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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 10 6 12 13 22 13 6 7 9 8 10 14 11 15 16 17 18 11 19 13 20 21 1.7617 1.3712 1.4084 1.3424 0.9698 1.2052 1.4079 1.3911 1.505 1.3936 1.3947 1.0832 1.397 1.0816 1.0935 1.0935 1.091 1.3849 1.0821 1.5171 1.0973 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 6 6 7 2 2 5 5 5 10 6 6 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 13 13 20 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 7 9 9 5 8 8 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 13 20 21 20 21 21 4 12 12 118.6953 107.0635 118.2333 119.788 121.9788 114.7252 124.3355 120.9393 120.7033 119.6972 119.5995 120.0288 121.3004 118.6708 110.8323 110.8319 111.0416 106.4103 108.792 108.7904 119.3397 119.7408 120.9195 119.1759 120.3487 120.4754 111.6665 111.8366 111.8379 106.7306 106.7364 107.7288 124.1373 114.4473 121.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 5 5 5 5 14 14 6 6 15 15 1 1 7 7 2 2 20 20 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 6 6 12 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 5 8 13 20 21 4 12 2 8 2 8 10 14 10 14 16 17 18 16 17 18 11 15 11 15 1 11 1 11 10 19 10 19 8 19 8 19 3 4 3 4 3 -179.977 0.0246 179.9945 -60.4746 60.4555 -0.0003 179.9919 -179.998 0.0004 0.0018 180.0003 -0.0006 -180.0002 179.9995 -0.0001 -58.9404 58.9772 -179.9828 121.0594 -121.0229 0.0171 179.9987 -0.0043 0.0004 -180.0025 -179.9999 0.0 -0.0003 179.9996 -0.001 179.9994 180.0019 0.0023 -179.9993 0.0003 0.0008 180.0004 0.0579 -179.9497 -122.4454 57.547 122.5665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0184180803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3071,-.3106,.3729;-1.4922,.2293,-.1186;-3.9172,.7559,-.7189;-4.7091,-1.1594,.1167;.6411,1.1413,-.2805;-.162,.0318,.0179;2.0139,1.0097,-.163;.4121,-1.165,.4223;.0171,2.4332,-.7132;2.5869,-.1892,.2403;1.7926,-1.2773,.5339;-2.3592,-.8355,.1193;-3.7918,-.4353,-.1512;2.6488,1.856,-.3909;-.1919,-2.0301,.6597;-.5991,2.3033,-1.6032;-.6308,2.8435,.0624;.7811,3.1752,-.9382;2.2341,-2.2121,.8492;-2.1389,-1.6985,-.5243;-2.3083,-1.1914,1.1558;-4.859,.9197,-.8633; 0.000000 5.844997 0.000000 8.364652 2.553114 0.000000 9.059640 3.511733 2.234660 0.000000 3.996758 2.325675 4.595480 5.837395 0.000000 4.496203 1.351637 3.894664 4.701564 1.401730 0.000000 2.699844 3.592131 5.962436 7.069759 1.384058 2.392378 0.000000 3.987893 2.421326 4.871855 5.130300 2.421855 1.387671 2.763678 0.000000 5.206877 2.736517 4.276849 5.994301 1.498530 2.516524 2.513160 3.793722 0.000000 1.729530 4.116147 6.642006 7.361242 2.414039 2.766732 1.388720 2.390623 3.793413 0.000000 2.698682 3.672246 6.189134 6.516159 2.799792 2.408475 2.401101 1.389581 4.298305 1.378771 0.000000 6.691719 1.393551 2.379550 2.372092 3.615126 2.364363 4.754824 2.807246 4.125969 4.989621 4.195830 0.000000 8.116775 2.393965 1.325506 1.198943 4.706687 3.663646 5.982826 4.305150 4.801191 6.395450 5.688973 1.511832 0.000000 2.833253 4.457338 6.665541 7.967959 2.133971 3.375680 1.082217 3.845866 2.713452 2.141306 3.377268 5.708264 6.840226 0.000000 4.824922 2.720517 4.851823 4.632275 3.411100 2.159744 3.844884 1.081467 4.674332 3.359551 2.126252 2.533083 4.020001 4.926993 0.000000 5.899859 2.702478 3.766406 5.642699 2.153638 2.824673 3.251974 4.141846 1.090299 4.445473 4.807164 3.989597 4.449891 3.495549 4.905662 0.000000 5.867446 2.758475 3.971005 5.714808 2.152415 2.850852 3.226099 4.157607 1.090668 4.425225 4.803820 4.065188 4.559437 3.454851 4.929699 1.751271 0.000000 5.128557 3.810286 5.289135 7.074170 2.142236 3.418260 2.609584 4.563441 1.088599 3.996156 4.797438 5.202454 5.879354 2.351187 5.531344 1.762827 1.761961 0.000000 2.853040 4.558771 7.007638 7.060688 3.880640 3.386447 3.384323 2.144417 5.379146 2.141820 1.080852 4.850462 6.361618 4.273121 2.440237 5.867827 5.864007 5.859168 0.000000 6.654441 2.073389 3.037127 2.703197 3.981435 2.682532 4.970947 2.772756 4.664137 5.019515 4.093162 1.098864 2.113514 5.964386 2.302745 4.421455 4.821649 5.696544 4.612362 0.000000 6.719544 2.075666 3.145591 2.616174 4.025337 2.719890 5.026504 2.817700 4.694455 5.079938 4.148751 1.097078 2.116737 6.020944 2.329980 4.769327 4.504491 5.744282 4.665831 1.763074 0.000000 9.330553 3.516704 0.966851 2.303378 5.535360 4.860759 6.909079 5.812391 5.107792 7.608526 7.143099 3.208624 1.866044 7.580707 5.727416 4.539659 4.736693 6.074882 7.940685 3.790636 3.878098 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3735,-.4045,-.0399;-1.436,.2302,.0603;-3.8871,.9032,-.1804;-4.652,-1.1802,.0807;.6961,1.1589,.0385;-.1031,.0073,.0373;2.0713,1.0047,.0147;.4773,-1.2529,.0147;.0655,2.518,.0668;2.6506,-.2572,-.0095;1.8602,-1.3869,-.0094;-2.3024,-.8606,.0198;-3.7432,-.4041,-.0152;2.7032,1.8834,.0138;-.1234,-2.1522,.0167;-.6114,2.6644,-.7753;-.5218,2.6672,.9737;.8246,3.2972,.0278;2.3067,-2.3711,-.027;-2.1401,-1.4833,-.8709;-2.1875,-1.5171,.8912;-4.8337,1.0986,-.2021; 2.0327129 0.2874468 0.2528450 -101.55354 -19.19682 -19.17798 -19.13479 -10.32997 -10.26418 -10.24898 -10.23402 -10.19635 -10.19151 -10.19091 -10.18881 -10.17283 -9.46875 -7.23321 -7.22354 -7.22328 -1.14767 -1.10550 -1.05223 -0.90420 -0.85491 -0.79782 -0.78588 -0.73158 -0.70134 -0.66112 -0.62668 -0.60220 -0.56528 -0.53455 -0.52670 -0.50674 -0.49563 -0.48679 -0.46310 -0.45942 -0.43355 -0.43268 -0.42043 -0.40933 -0.40012 -0.39740 -0.37968 -0.37427 -0.35574 -0.34839 -0.31793 -0.31759 -0.30787 -0.26951 -0.23316 -0.03139 -0.01961 -0.01447 -0.01283 0.00192 0.00858 0.01796 0.02222 0.03464 0.03583 0.03788 0.05420 0.05771 0.06261 0.06516 0.06900 0.07822 0.08168 0.08948 0.09939 0.10325 0.11424 0.11622 0.11905 0.12065 0.12529 0.13454 0.13779 0.14275 0.14855 0.15530 0.15972 0.16463 0.16885 0.17281 0.18098 0.18435 0.18860 0.19487 0.20073 0.20293 0.20600 0.20732 0.21043 0.21721 0.22092 0.22451 0.23285 0.23869 0.24584 0.24965 0.25191 0.26139 0.26588 0.27548 0.27883 0.28116 0.28356 0.29040 0.30079 0.30334 0.31588 0.31685 0.32394 0.33473 0.34402 0.34520 0.35645 0.37100 0.37561 0.38715 0.39904 0.42024 0.43073 0.44134 0.45364 0.45913 0.46179 0.46829 0.48196 0.50023 0.51402 0.52116 0.53696 0.54000 0.54845 0.55682 0.56333 0.57427 0.58219 0.59926 0.60541 0.60935 0.61385 0.62724 0.64095 0.64231 0.64792 0.66422 0.66526 0.67786 0.69142 0.70009 0.70242 0.70969 0.72246 0.73300 0.75389 0.77195 0.80990 0.83574 0.83922 0.84108 0.84905 0.85800 0.86467 0.88611 0.88842 0.90517 0.92576 0.93281 0.94438 0.96140 0.97308 0.98195 0.98692 0.99484 0.99705 1.02528 1.04243 1.04856 1.05631 1.07444 1.10252 1.11650 1.12398 1.13962 1.15801 1.17252 1.21153 1.21963 1.23455 1.24689 1.25977 1.28767 1.30223 1.32238 1.33326 1.37141 1.40748 1.42054 1.43006 1.44446 1.46607 1.47505 1.48995 1.51033 1.52739 1.53558 1.54279 1.55969 1.57168 1.58062 1.60082 1.61384 1.63141 1.63528 1.65148 1.66114 1.67401 1.69135 1.71473 1.72265 1.74924 1.76283 1.78579 1.79058 1.82502 1.87300 1.88340 1.90945 1.91361 1.92978 1.95211 1.96582 1.97587 1.98518 1.99880 2.02118 2.03641 2.05348 2.08064 2.08948 2.12771 2.14326 2.19157 2.20881 2.23879 2.27204 2.27926 2.29737 2.30734 2.36094 2.36308 2.38846 2.42908 2.45214 2.47613 2.49292 2.51647 2.52726 2.55146 2.56250 2.56665 2.57311 2.60351 2.62789 2.65522 2.67412 2.69467 2.72583 2.73218 2.74199 2.75716 2.78806 2.79267 2.80040 2.83145 2.83997 2.87252 2.90762 2.92010 2.92284 2.97314 3.00784 3.01479 3.06772 3.08379 3.09018 3.14709 3.16584 3.17076 3.19162 3.21393 3.24279 3.24937 3.30112 3.36855 3.37646 3.41444 3.46130 3.57031 3.59541 3.62164 3.68907 3.75883 3.76738 3.79366 3.79564 3.81780 3.87101 4.03085 4.04912 4.06572 4.16852 4.23331 4.25085 4.35433 4.85421 4.92350 5.01373 5.03381 5.15895 5.34020 5.48585 5.55826 5.82001 5.93677 9.79199 23.55875 23.80190 23.86073 23.91667 23.93580 23.98706 24.05257 24.11150 24.18481 25.83506 26.14780 26.62648 49.84035 49.97408 49.99868 215.78324 1-A. -1.3850 0.9535 -0.1941 1.6927 -93.6076 -78.0020 -84.2326 -7.1753 1.3975 0.3074 -8.3268 7.2787 1.0481 -7.1753 1.3975 0.3074 -42.1487 3.2083 -0.2729 5.4895 65.2980 -7.7599 -17.5189 0.1459 -0.5442 -0.5062 -4283.9479 -749.4646 -106.3517 -343.2018 43.3258 -27.8711 -0.3848 0.7549 -0.4479 -834.7599 -707.5830 -151.0879 0.9087 2.9020 1.0724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.4239,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; 0.000000 5.899127 0.000000 8.472916 2.594125 0.000000 9.128117 3.545006 2.251699 0.000000 4.034022 2.340366 4.663128 5.885113 0.000000 4.531259 1.371201 3.961758 4.741941 1.407900 0.000000 2.730691 3.615717 6.039604 7.121114 1.391117 2.402171 0.000000 4.025230 2.445004 4.938343 5.157869 2.437598 1.393620 2.782651 0.000000 5.258681 2.729790 4.317167 6.031024 1.505033 2.520445 2.533372 3.808726 0.000000 1.761749 4.138097 6.716578 7.399937 2.421059 2.769553 1.394662 2.399145 3.813303 0.000000 2.728079 3.701162 6.265631 6.550526 2.816575 2.417105 2.418250 1.397007 4.321423 1.384901 0.000000 6.755502 1.408383 2.406121 2.379107 3.643017 2.391285 4.791232 2.834755 4.134282 5.021670 4.230802 0.000000 8.192337 2.421363 1.342390 1.205156 4.751728 3.705000 6.034327 4.340401 4.828407 6.439257 5.732289 1.517135 0.000000 2.855364 4.483255 6.747157 8.025864 2.145095 3.389044 1.083161 3.865728 2.745412 2.147238 3.393056 5.747187 6.896816 0.000000 4.866099 2.736853 4.903996 4.644536 3.423916 2.162891 3.864097 1.081560 4.682181 3.372105 2.138045 2.551539 4.041752 4.947097 0.000000 5.931752 2.697569 3.882128 5.692377 2.152055 2.823885 3.256003 4.145144 1.093470 4.447086 4.813883 4.007290 4.505880 3.510934 4.902546 0.000000 5.931497 2.698078 3.883298 5.692412 2.152054 2.824125 3.255801 4.145307 1.093475 4.446936 4.813879 4.007593 4.506284 3.510597 4.902775 1.751273 0.000000 5.193071 3.808876 5.327528 7.112334 2.152785 3.429038 2.638455 4.589190 1.090994 4.029929 4.833382 5.216367 5.908116 2.395074 5.550432 1.776102 1.776089 0.000000 2.870459 4.593546 7.088817 7.097156 3.898668 3.399557 3.399590 2.156429 5.403523 2.146855 1.082102 4.892302 6.409181 4.285341 2.462705 5.875527 5.875521 5.896151 0.000000 6.748688 2.082611 3.111404 2.656995 4.024986 2.720644 5.030735 2.820597 4.681596 5.079734 4.155067 1.097298 2.112873 6.026120 2.338224 4.434506 4.771877 5.729915 4.683132 0.000000 6.748480 2.082612 3.112190 2.656444 4.024691 2.720524 5.030437 2.820664 4.681225 5.079540 4.155029 1.097279 2.112936 6.025763 2.338557 4.771261 4.434300 5.729593 4.683179 1.772392 0.000000 9.442710 3.560744 0.969830 2.304350 5.613498 4.929965 6.995543 5.874273 5.169586 7.686372 7.216734 3.226816 1.872595 7.676185 5.769901 4.678377 4.679425 6.135737 8.016062 3.843256 3.843918 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.419,-.4089,0;-1.4437,.246,-.0001;-3.9496,.9167,-.0013;-4.6734,-1.2154,.0012;.7067,1.1698,.0002;-.0928,.0109,-.0001;2.0892,1.0155,.0002;.4843,-1.2577,-.0004;.0561,2.5269,.0005;2.664,-.2552,0;1.8747,-1.3932,-.0003;-2.3217,-.8551,.0001;-3.7733,-.414,.0001;2.7269,1.8911,.0004;-.1242,-2.1518,-.0005;-.5874,2.6498,-.875;-.587,2.6497,.8763;.8049,3.3203,.0004;2.3283,-2.3757,-.0005;-2.1838,-1.4874,-.8861;-2.1835,-1.4872,.8863;-4.9061,1.0771,-.0012; 2.0129189 0.2823094 0.2483470 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= 358 358 358 358 358 MxSgAt= 22 MxSgA2= 22. 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= 348 RedAO= T EigKep= 1.20D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 7.98D-07 NBFU= 347 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= 358 358 358 358 358 MxSgAt= 22 MxSgA2= 22. 1 -5.44903370e-01 3.75141517e-01 -7.63521602e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014547021 -0.001144340 0.001152867 -0.006010409 0.008040668 -0.002551765 0.000487076 0.013149884 -0.006085424 -0.009999986 -0.007869994 0.002882300 -0.000664286 0.002919746 -0.000905931 0.007771260 -0.001014198 0.000724996 0.002861481 0.004360295 -0.001209981 -0.002707361 -0.005587353 0.001581483 -0.000153611 0.003581364 -0.001294630 -0.006493551 0.000810170 -0.000563627 0.001323644 -0.005335455 0.001732607 -0.003275241 -0.007393335 0.002150197 0.007174121 -0.005053431 0.002738959 0.000863173 0.000432527 -0.000086377 -0.000576033 0.000234740 -0.000070988 -0.001890858 -0.001355947 -0.000988833 -0.002007737 -0.000385505 0.001497728 0.001675404 0.001155953 -0.000270383 0.000942995 -0.000746403 0.000277420 -0.000427293 0.000405542 -0.001005000 -0.000629627 0.000871656 0.000459818 -0.002810183 -0.000076584 -0.000165435 0.014547021 0.004118272 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1034.46353224361 -1034.46353339795 -0.000001154342 -1034.46353341168 -0.000000013735 -1034.46353341229 -0.000000000607 -1034.46353341305 -0.000000000763 -1034.46353341307 -0.000000000012 -1034.46353341305 0.000000000016 -1034.46353341305 0.000000000000 -1034.46353341309 -0.000000000037 -1034.46353341 9 1.031130074758e+03 -4.108127416097e+03 1.206098700099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324353281 LenY= 11324222519 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT8913.900S 2024-09-12T06:40:36.000 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 Cl O O O C C C C C C C C C H H H H H H H H H 0.361301 -0.058998 -0.195827 -0.305809 0.448707 -0.706782 -0.378091 -0.010019 -0.473229 0.802341 -0.909700 -0.133973 0.048193 0.133983 0.132603 0.158781 0.158971 0.138428 0.145122 0.182641 0.182944 0.278411 -0.00000 -101.55362 -19.19689 -19.17807 -19.13809 -10.33374 -10.26690 -10.25231 -10.23870 -10.20037 -10.19543 -10.19485 -10.19272 -10.17495 -9.46815 -7.23273 -7.22294 -7.22273 -1.14142 -1.09603 -1.05025 -0.89903 -0.85040 -0.79609 -0.78387 -0.73231 -0.70126 -0.65652 -0.62556 -0.60052 -0.56255 -0.53074 -0.52507 -0.50735 -0.49433 -0.48438 -0.46078 -0.45942 -0.43400 -0.43168 -0.42174 -0.40995 -0.39875 -0.39521 -0.37966 -0.37216 -0.35657 -0.34835 -0.31772 -0.31758 -0.30978 -0.27017 -0.23533 -0.03406 -0.02273 -0.01735 -0.01404 0.00094 0.00806 0.01280 0.02148 0.03480 0.03509 0.03652 0.05413 0.05673 0.06239 0.06400 0.06771 0.07713 0.08140 0.08896 0.09738 0.10286 0.11295 0.11604 0.11853 0.11856 0.12243 0.13100 0.13465 0.14139 0.14602 0.15306 0.15884 0.16391 0.16868 0.17126 0.18131 0.18147 0.18561 0.19231 0.19946 0.20258 0.20274 0.20643 0.20749 0.21514 0.21905 0.22352 0.23204 0.23498 0.24319 0.24803 0.25094 0.25896 0.26230 0.27352 0.27839 0.27891 0.27986 0.28616 0.30012 0.30347 0.31274 0.31473 0.32291 0.33279 0.34194 0.34268 0.35263 0.36949 0.37398 0.38289 0.39731 0.41849 0.42826 0.44334 0.45205 0.46544 0.46756 0.46828 0.47290 0.49748 0.50901 0.51896 0.53255 0.53802 0.54788 0.54831 0.56279 0.58101 0.58153 0.59835 0.60592 0.60767 0.60802 0.61065 0.63882 0.63910 0.64419 0.66166 0.66349 0.67424 0.68724 0.69994 0.70162 0.70395 0.71712 0.73047 0.74998 0.77573 0.80779 0.83242 0.83834 0.84560 0.84676 0.85520 0.86684 0.88382 0.88663 0.90263 0.92297 0.93345 0.94542 0.95530 0.96659 0.97676 0.97861 0.98991 0.99213 1.02392 1.03933 1.04347 1.06112 1.07524 1.09605 1.11882 1.12054 1.13832 1.15636 1.17407 1.20667 1.22533 1.23307 1.24183 1.26025 1.27924 1.29800 1.31341 1.33648 1.36921 1.40930 1.42083 1.42401 1.43904 1.45856 1.46996 1.48034 1.50510 1.52177 1.53019 1.53988 1.55776 1.56509 1.57243 1.59942 1.60883 1.62330 1.62605 1.65053 1.65558 1.66150 1.68032 1.70522 1.71483 1.74200 1.75962 1.78309 1.78534 1.81794 1.87134 1.88020 1.90189 1.90856 1.92388 1.94518 1.96145 1.97196 1.98254 1.99098 2.01452 2.02998 2.04434 2.07186 2.08233 2.11818 2.13719 2.18659 2.19882 2.23298 2.26778 2.27295 2.29118 2.29933 2.34945 2.35494 2.38161 2.42105 2.45069 2.47377 2.48532 2.51392 2.52155 2.54323 2.55461 2.56099 2.56259 2.59355 2.61867 2.64940 2.65931 2.68826 2.71775 2.72140 2.73508 2.75479 2.78424 2.78519 2.79730 2.82497 2.83276 2.86594 2.89232 2.91311 2.91330 2.95471 3.00811 3.01159 3.03844 3.07379 3.08013 3.12889 3.14821 3.15699 3.17329 3.19637 3.22638 3.22959 3.28048 3.35474 3.36133 3.39131 3.44185 3.55872 3.57781 3.60227 3.67107 3.74434 3.77057 3.78201 3.78225 3.80481 3.86468 4.02892 4.03351 4.05701 4.16281 4.21866 4.24040 4.34096 4.83986 4.91996 5.00869 5.03172 5.15416 5.32970 5.47568 5.53083 5.80119 5.91135 9.77960 23.55338 23.77639 23.84813 23.89811 23.91835 23.97434 24.02928 24.08541 24.15657 25.83119 26.13496 26.60106 49.83405 49.96388 49.98738 215.77012 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 Cl O O O C C C C C C C C C H H H H H H H H H 0.376112 -0.070757 -0.201347 -0.299150 0.413731 -0.661714 -0.375517 0.002416 -0.494365 0.802495 -0.947644 -0.090598 0.023524 0.136537 0.134573 0.159993 0.159996 0.140030 0.147862 0.183910 0.183962 0.275952 -0.00000 -5.81153765e-01 3.43671913e-01 -6.05844056e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4771 0.8735 -0.0015 1.7161 -93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062 -8.3315 7.2447 1.0868 -6.8088 0.0117 0.0062 -49.4016 3.2247 0.0011 7.2617 65.1380 -0.0693 -17.9441 -0.0776 -0.0073 -0.0140 -4347.1952 -757.1525 -104.7177 -344.1713 0.3939 -27.5044 0.0080 0.0020 -0.0087 -855.2932 -722.1051 -152.3888 0.0662 0.0310 1.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1034.4635334 3.541E-9 5.239E-6 -6.2245687,4.8149928,1.4095759,-4.8947338,0.9970925,-1.6529223 C01 [X(C9H9Cl1O3)] -0.5770501 0.3180893 -0.1472509 0.000006903 0.000000962 0.000000370 -0.000009426 -0.000009320 0.000006494 0.000004357 -0.000002089 0.000000598 -0.000003850 -0.000001892 -0.000000608 0.000003632 0.000007235 -0.000003963 0.000000683 -0.000008010 0.000000515 -0.000002926 0.000005224 -0.000001989 -0.000014259 0.000007789 0.000000363 0.000001607 -0.000006642 0.000003174 -0.000007527 -0.000009593 0.000002458 0.000015590 0.000004510 -0.000000687 0.000012912 0.000014322 -0.000010176 -0.000006393 -0.000001078 0.000002152 0.000000374 -0.000000079 -0.000000170 0.000001094 -0.000002031 -0.000000860 0.000000126 0.000001712 -0.000001766 -0.000000466 0.000001412 -0.000000192 -0.000000270 0.000002186 -0.000000727 -0.000002571 -0.000000973 0.000000226 0.000000711 -0.000001947 0.000000735 -0.000002456 -0.000001469 0.000002963 0.000002154 -0.000000231 0.000001089 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.424,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; Gaussian 16 GINC-GANDULLAS ALCAMI Optimization mcpa CONF4 gas EM64L-G16RevC.01 60 C1[X(C9H9ClO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.4239,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; Optimization mcpa CONF4 gas 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 10 6 12 13 22 13 6 7 9 8 10 14 11 15 16 17 18 11 19 13 20 21 1.7617 1.3712 1.4084 1.3424 0.9698 1.2052 1.4079 1.3911 1.505 1.3936 1.3947 1.0832 1.397 1.0816 1.0935 1.0935 1.091 1.3849 1.0821 1.5171 1.0973 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 13 6 6 7 2 2 5 5 5 10 6 6 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 13 13 20 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 7 9 9 5 8 8 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 13 20 21 20 21 21 4 12 12 118.6953 107.0635 118.2333 119.788 121.9788 114.7252 124.3355 120.9393 120.7033 119.6972 119.5995 120.0288 121.3004 118.6708 110.8323 110.8319 111.0416 106.4103 108.792 108.7904 119.3397 119.7408 120.9195 119.1759 120.3487 120.4754 111.6665 111.8366 111.8379 106.7306 106.7364 107.7288 124.1373 114.4473 121.4154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 6 6 6 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 5 5 5 5 14 14 6 6 15 15 1 1 7 7 2 2 20 20 21 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 6 6 12 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 8 13 20 21 4 12 2 8 2 8 10 14 10 14 16 17 18 16 17 18 11 15 11 15 1 11 1 11 10 19 10 19 8 19 8 19 3 4 3 4 3 4 -179.977 0.0246 179.9945 -60.4746 60.4555 -0.0003 179.9919 -179.998 0.0004 0.0018 -179.9997 -0.0006 179.9998 179.9995 -0.0001 -58.9404 58.9772 -179.9828 121.0594 -121.0229 0.0171 179.9987 -0.0043 0.0004 179.9975 -179.9999 0.0 -0.0003 179.9996 -0.001 179.9994 -179.9981 0.0023 -179.9993 0.0003 0.0008 -179.9996 0.0579 -179.9497 -122.4454 57.547 122.5665 -57.4411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00117 0.00265 0.01143 0.01588 0.01675 0.01701 0.01930 0.02004 0.02196 0.02564 0.02708 0.02795 0.03067 0.04696 0.05602 0.05738 0.05907 0.06587 0.10551 0.11415 0.11806 0.12184 0.12440 0.13861 0.14633 0.15293 0.15403 0.15892 0.18104 0.18769 0.19203 0.19589 0.20310 0.21479 0.22847 0.24844 0.25292 0.27623 0.31098 0.32075 0.32186 0.33082 0.33506 0.34191 0.34295 0.34587 0.35681 0.36009 0.36171 0.37652 0.39777 0.40784 0.42722 0.45717 0.47055 0.49595 0.51094 0.53063 0.87436 Angle between quadratic step and forces= 82.63 degrees. 1 2 0.00047676 0.00000027 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.32922 2.59119 2.66146 2.53675 1.83271 2.27741 2.66055 2.62883 2.84410 2.63356 2.63553 2.04688 2.63996 2.04385 2.06636 2.06637 2.06168 2.61708 2.04488 2.86697 2.07359 2.07356 2.07162 1.86861 2.06356 2.09069 2.12893 2.00233 2.17006 2.11079 2.10667 2.08911 2.08740 2.09490 2.11709 2.07120 1.93439 1.93438 1.93804 1.85721 1.89878 1.89875 2.08287 2.08987 2.11044 2.08001 2.10048 2.10269 1.94895 1.95192 1.95194 1.86280 1.86290 1.88022 2.16660 1.99748 2.11910 -3.14119 0.00043 3.14150 -1.05548 1.05515 -0.00001 3.14145 -3.14156 0.00001 0.00003 -3.14159 -0.00001 3.14159 3.14158 -0.00000 -1.02870 1.02935 -3.14129 2.11289 -2.11225 0.00030 3.14157 -0.00007 0.00001 3.14155 -3.14159 -0.00000 -0.00001 3.14159 -0.00002 3.14158 -3.14156 0.00004 -3.14158 0.00001 0.00001 -3.14159 0.00101 -3.14072 -2.13708 1.00438 2.13919 -1.00254 0.00001 0.00000 -0.00001 -0.00000 -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 -0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00001 -0.00005 0.00004 -0.00040 -0.00043 0.00009 0.00016 0.00017 0.00001 0.00014 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00033 -0.00031 -0.00030 -0.00033 -0.00031 -0.00030 0.00002 0.00007 -0.00001 0.00004 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00101 -0.00088 -0.00107 -0.00094 -0.00104 -0.00091 0.00003 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00001 -0.00005 0.00004 -0.00040 -0.00043 0.00009 0.00016 0.00017 0.00001 0.00014 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00033 -0.00031 -0.00030 -0.00033 -0.00031 -0.00030 0.00002 0.00007 -0.00001 0.00004 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00101 -0.00088 -0.00107 -0.00094 -0.00104 -0.00091 3.32925 2.59120 2.66141 2.53675 1.83271 2.27741 2.66057 2.62882 2.84409 2.63354 2.63555 2.04688 2.63999 2.04386 2.06637 2.06637 2.06169 2.61706 2.04488 2.86699 2.07358 2.07358 2.07164 1.86862 2.06355 2.09070 2.12893 2.00234 2.17005 2.11079 2.10667 2.08912 2.08740 2.09490 2.11711 2.07118 1.93440 1.93440 1.93805 1.85721 1.89875 1.89875 2.08285 2.08988 2.11045 2.08001 2.10045 2.10273 1.94894 1.95195 1.95195 1.86284 1.86284 1.88020 2.16662 1.99743 2.11914 -3.14159 0.00000 3.14159 -1.05532 1.05532 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -1.02903 1.02903 3.14159 2.11256 -2.11256 -0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 -2.13815 1.00345 2.13815 -1.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002562 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.803133e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 361 A 348 A 348 557 361 52 52 836.4535727557 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0184649294 0.000000 5.899127 0.000000 8.472916 2.594125 0.000000 9.128117 3.545006 2.251699 0.000000 4.034022 2.340366 4.663128 5.885113 0.000000 4.531259 1.371201 3.961758 4.741941 1.407900 0.000000 2.730691 3.615717 6.039604 7.121114 1.391117 2.402171 0.000000 4.025230 2.445004 4.938343 5.157869 2.437598 1.393620 2.782651 0.000000 5.258681 2.729790 4.317167 6.031024 1.505033 2.520445 2.533372 3.808726 0.000000 1.761749 4.138097 6.716578 7.399937 2.421059 2.769553 1.394662 2.399145 3.813303 0.000000 2.728079 3.701162 6.265631 6.550526 2.816575 2.417105 2.418250 1.397007 4.321423 1.384901 0.000000 6.755502 1.408383 2.406121 2.379107 3.643017 2.391285 4.791232 2.834755 4.134282 5.021670 4.230802 0.000000 8.192337 2.421363 1.342390 1.205156 4.751728 3.705000 6.034327 4.340401 4.828407 6.439257 5.732289 1.517135 0.000000 2.855364 4.483255 6.747157 8.025864 2.145095 3.389044 1.083161 3.865728 2.745412 2.147238 3.393056 5.747187 6.896816 0.000000 4.866099 2.736853 4.903996 4.644536 3.423916 2.162891 3.864097 1.081560 4.682181 3.372105 2.138045 2.551539 4.041752 4.947097 0.000000 5.931752 2.697569 3.882128 5.692377 2.152055 2.823885 3.256003 4.145144 1.093470 4.447086 4.813883 4.007290 4.505880 3.510934 4.902546 0.000000 5.931497 2.698078 3.883298 5.692412 2.152054 2.824125 3.255801 4.145307 1.093475 4.446936 4.813879 4.007593 4.506284 3.510597 4.902775 1.751273 0.000000 5.193071 3.808876 5.327528 7.112334 2.152785 3.429038 2.638455 4.589190 1.090994 4.029929 4.833382 5.216367 5.908116 2.395074 5.550432 1.776102 1.776089 0.000000 2.870459 4.593546 7.088817 7.097156 3.898668 3.399557 3.399590 2.156429 5.403523 2.146855 1.082102 4.892302 6.409181 4.285341 2.462705 5.875527 5.875521 5.896151 0.000000 6.748688 2.082611 3.111404 2.656995 4.024986 2.720644 5.030735 2.820597 4.681596 5.079734 4.155067 1.097298 2.112873 6.026120 2.338224 4.434506 4.771877 5.729915 4.683132 0.000000 6.748480 2.082612 3.112190 2.656444 4.024691 2.720524 5.030437 2.820664 4.681225 5.079540 4.155029 1.097279 2.112936 6.025763 2.338557 4.771261 4.434300 5.729593 4.683179 1.772392 0.000000 9.442710 3.560744 0.969830 2.304350 5.613498 4.929965 6.995543 5.874273 5.169586 7.686372 7.216734 3.226816 1.872595 7.676185 5.769901 4.678377 4.679425 6.135737 8.016062 3.843256 3.843918 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.419,-.4089,0;-1.4437,.246,-.0001;-3.9496,.9167,-.0013;-4.6734,-1.2154,.0012;.7067,1.1698,.0002;-.0928,.0109,-.0001;2.0892,1.0155,.0002;.4843,-1.2577,-.0004;.0561,2.5269,.0005;2.664,-.2552,0;1.8747,-1.3932,-.0003;-2.3217,-.8551,.0001;-3.7733,-.414,.0001;2.7269,1.8911,.0004;-.1242,-2.1518,-.0005;-.5874,2.6498,-.875;-.587,2.6497,.8763;.8049,3.3203,.0004;2.3283,-2.3757,-.0005;-2.1838,-1.4874,-.8861;-2.1835,-1.4872,.8863;-4.9061,1.0771,-.0012; 2.0129189 0.2823094 0.2483470 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= 348 RedAO= T EigKep= 1.20D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 7.98D-07 NBFU= 347 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= 358 358 358 358 358 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1034.46353341310 -1034.46353341 1 1.031130074365e+03 -4.108127414479e+03 1.206098698874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324353281 LenY= 11324222519 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6795 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1867585017. 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= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.22D-14 1.45D-09 XBig12= 1.75D+02 6.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.22D-14 1.45D-09 XBig12= 4.78D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 2.22D-14 1.45D-09 XBig12= 4.41D-01 9.68D-02. 66 vectors produced by pass 3 Test12= 2.22D-14 1.45D-09 XBig12= 1.87D-03 5.57D-03. 66 vectors produced by pass 4 Test12= 2.22D-14 1.45D-09 XBig12= 5.70D-06 2.65D-04. 64 vectors produced by pass 5 Test12= 2.22D-14 1.45D-09 XBig12= 1.09D-08 1.08D-05. 27 vectors produced by pass 6 Test12= 2.22D-14 1.45D-09 XBig12= 1.73D-11 4.77D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.45D-09 XBig12= 1.69D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 424 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.073 -2.486 133.257 -0.004 -0.001 75.459 243.369 -0.269 212.585 -0.008 -0.004 115.633 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4710.400S 2024-09-12T06:50:33.000 -101.55362 -19.19689 -19.17807 -19.13809 -10.33374 -10.26690 -10.25231 -10.23870 -10.20037 -10.19543 -10.19485 -10.19272 -10.17495 -9.46815 -7.23273 -7.22294 -7.22273 -1.14142 -1.09603 -1.05025 -0.89903 -0.85040 -0.79609 -0.78387 -0.73231 -0.70126 -0.65652 -0.62556 -0.60052 -0.56255 -0.53074 -0.52507 -0.50735 -0.49433 -0.48438 -0.46078 -0.45942 -0.43400 -0.43168 -0.42174 -0.40995 -0.39875 -0.39521 -0.37966 -0.37216 -0.35657 -0.34835 -0.31772 -0.31758 -0.30978 -0.27017 -0.23533 -0.03406 -0.02273 -0.01735 -0.01404 0.00094 0.00806 0.01280 0.02148 0.03480 0.03509 0.03652 0.05413 0.05673 0.06239 0.06400 0.06771 0.07713 0.08140 0.08896 0.09738 0.10286 0.11295 0.11604 0.11853 0.11856 0.12243 0.13100 0.13465 0.14139 0.14602 0.15306 0.15884 0.16391 0.16868 0.17126 0.18131 0.18147 0.18561 0.19231 0.19946 0.20258 0.20274 0.20643 0.20749 0.21514 0.21905 0.22352 0.23204 0.23498 0.24319 0.24803 0.25094 0.25896 0.26230 0.27352 0.27839 0.27891 0.27986 0.28616 0.30012 0.30347 0.31274 0.31473 0.32291 0.33279 0.34194 0.34268 0.35263 0.36949 0.37398 0.38289 0.39731 0.41849 0.42826 0.44334 0.45205 0.46544 0.46756 0.46828 0.47290 0.49748 0.50901 0.51896 0.53255 0.53802 0.54788 0.54831 0.56279 0.58101 0.58153 0.59835 0.60592 0.60767 0.60802 0.61065 0.63882 0.63910 0.64419 0.66166 0.66349 0.67424 0.68724 0.69994 0.70162 0.70395 0.71712 0.73047 0.74998 0.77573 0.80779 0.83242 0.83834 0.84560 0.84676 0.85520 0.86684 0.88382 0.88663 0.90263 0.92297 0.93345 0.94542 0.95530 0.96659 0.97676 0.97861 0.98991 0.99213 1.02392 1.03933 1.04347 1.06112 1.07524 1.09605 1.11882 1.12054 1.13832 1.15636 1.17407 1.20667 1.22533 1.23307 1.24183 1.26025 1.27924 1.29800 1.31341 1.33648 1.36921 1.40930 1.42083 1.42401 1.43904 1.45856 1.46996 1.48034 1.50510 1.52177 1.53019 1.53988 1.55776 1.56509 1.57243 1.59942 1.60883 1.62330 1.62605 1.65053 1.65558 1.66150 1.68032 1.70522 1.71483 1.74200 1.75962 1.78309 1.78534 1.81794 1.87134 1.88020 1.90189 1.90856 1.92388 1.94518 1.96145 1.97196 1.98254 1.99098 2.01452 2.02998 2.04434 2.07186 2.08233 2.11818 2.13719 2.18659 2.19882 2.23298 2.26778 2.27295 2.29118 2.29933 2.34945 2.35494 2.38161 2.42105 2.45069 2.47377 2.48532 2.51392 2.52155 2.54323 2.55461 2.56099 2.56259 2.59355 2.61867 2.64940 2.65931 2.68826 2.71775 2.72140 2.73508 2.75479 2.78424 2.78519 2.79730 2.82497 2.83276 2.86594 2.89232 2.91311 2.91330 2.95471 3.00811 3.01159 3.03844 3.07379 3.08013 3.12889 3.14821 3.15699 3.17329 3.19637 3.22638 3.22959 3.28048 3.35474 3.36133 3.39131 3.44185 3.55872 3.57781 3.60227 3.67107 3.74434 3.77057 3.78201 3.78225 3.80481 3.86468 4.02892 4.03351 4.05701 4.16281 4.21866 4.24040 4.34096 4.83986 4.91996 5.00869 5.03172 5.15416 5.32970 5.47568 5.53083 5.80119 5.91135 9.77960 23.55338 23.77639 23.84813 23.89811 23.91835 23.97434 24.02928 24.08541 24.15657 25.83119 26.13496 26.60106 49.83405 49.96388 49.98738 215.77012 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 Cl O O O C C C C C C C C C H H H H H H H H H 0.376112 -0.070757 -0.201347 -0.299150 0.413731 -0.661714 -0.375517 0.002416 -0.494365 0.802495 -0.947644 -0.090598 0.023524 0.136537 0.134573 0.159993 0.159996 0.140030 0.147862 0.183910 0.183962 0.275952 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C C C C C C 0.376112 -0.070757 0.074604 -0.299150 0.413731 -0.661714 -0.238980 0.136989 -0.034346 0.802495 -0.799783 0.277275 0.023524 -0.00000 -5.81153431e-01 3.43671794e-01 -6.05890029e-04 1.82072961e+02 -2.48566420e+00 1.33257301e+02 -4.07626701e-03 -8.49762092e-04 7.54591505e+01 -3.0469 -1.1300 -0.0024 -0.0017 -0.0012 2.1231 18.6927 32.7075 86.4296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6926 32.7075 86.4296 100.8450 119.7822 138.4419 196.9103 202.0768 249.5439 272.6612 340.5071 397.2989 447.4837 467.5357 503.5860 532.7901 567.7691 579.3376 617.4338 675.6251 684.2916 741.0452 804.0090 812.2408 883.4299 891.7776 893.3859 933.5782 1018.9000 1032.1559 1063.4154 1091.9205 1121.1473 1166.6339 1191.9909 1214.7176 1270.9856 1276.0090 1306.0291 1331.1241 1376.0088 1413.3332 1421.3405 1428.0272 1476.7188 1481.4270 1493.3092 1522.8310 1619.2377 1634.2150 1812.0854 3003.6937 3030.8861 3040.5213 3081.5796 3112.6753 3187.2308 3193.3768 3208.1769 3749.7121 7.7737 8.3530 7.2246 2.3876 1.7019 2.0587 3.0454 8.1257 4.3847 6.9762 6.2876 7.5445 2.9674 7.2282 4.8128 1.5223 3.2353 5.1333 4.0567 7.5653 1.7026 3.0940 5.2887 1.5414 3.9721 1.3592 6.5141 1.3404 1.5181 1.9831 1.5235 5.1436 2.1495 1.9115 2.1735 2.2799 4.1611 1.0760 1.3078 7.1535 1.8275 1.8140 1.2404 2.9357 1.0421 1.1500 1.1946 2.1951 6.9407 6.0931 9.9633 1.0556 1.0357 1.1052 1.0997 1.1031 1.0915 1.0883 1.0945 1.0644 0.0016 0.0053 0.0318 0.0143 0.0144 0.0232 0.0696 0.1955 0.1609 0.3056 0.4295 0.7016 0.3501 0.9309 0.7191 0.2546 0.6145 1.0151 0.9112 2.0347 0.4697 1.0010 2.0143 0.5991 1.8265 0.6369 3.0632 0.6883 0.9286 1.2448 1.0151 3.6132 1.5919 1.5328 1.8195 1.9821 3.9604 1.0322 1.3143 7.4681 2.0387 2.1349 1.4764 3.5272 1.3390 1.4869 1.5696 2.9992 10.7220 9.5875 19.2757 5.6113 5.6054 6.0201 6.1529 6.2969 6.5327 6.5389 6.6374 8.8180 1.6986 0.5645 0.4440 3.4976 0.2089 2.7687 1.5803 0.5815 1.4207 0.5787 0.1260 1.9310 3.1692 8.3815 0.6830 29.8998 5.6975 3.0774 42.9497 49.3764 93.2945 0.3169 39.4495 41.0817 12.1880 14.0617 16.8437 0.0083 10.5803 0.1476 1.8540 45.8788 4.8753 98.5089 270.9356 55.6888 234.6337 2.2114 4.1355 35.3882 43.7695 34.1322 1.2397 17.4471 8.8182 62.2694 7.6255 165.3967 0.4496 11.0897 408.5955 31.7587 20.5041 10.2817 11.1675 16.9930 2.8946 4.9400 3.3603 87.8649 0.00 -0.00 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-0.487683 -1.122931 16 0.299391e+00 -0.523761 -1.206004 17 0.271667e+00 -0.565963 -1.303178 18 0.263202e+00 -0.579710 -1.334833 19 0.237493e+00 -0.624349 -1.437617 0.486273e+05 4.686880 10.791940 1 0.115935e+02 1.064213 2.450440 2 0.684885e+01 0.835618 1.924080 3 0.293227e+01 0.467204 1.075776 4 0.259528e+01 0.414184 0.953693 5 0.227792e+01 0.357538 0.823261 6 0.205210e+01 0.312198 0.718863 7 0.163040e+01 0.212294 0.488825 8 0.160548e+01 0.205604 0.473422 9 0.142842e+01 0.154856 0.356569 10 0.136662e+01 0.135647 0.312338 11 0.123972e+01 0.093323 0.214883 12 0.117235e+01 0.069057 0.159010 13 0.113045e+01 0.053249 0.122612 14 0.111701e+01 0.048056 0.110652 15 0.109652e+01 0.040017 0.092142 16 0.108278e+01 0.034541 0.079534 17 0.106904e+01 0.028993 0.066758 18 0.106504e+01 0.027368 0.063017 19 0.105354e+01 0.022650 0.052153 0.100000e+01 0.000000 0.000000 0.111193e+09 8.046077 18.526777 0.231027e+07 6.363663 14.652875 Optimization mcpa CONF4 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4771 0.8735 -0.0015 1.7161 -93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062 -8.3315 7.2447 1.0868 -6.8088 0.0117 0.0062 -49.4016 3.2247 0.0011 7.2617 65.1380 -0.0693 -17.9441 -0.0776 -0.0073 -0.0140 -4347.1952 -757.1525 -104.7177 -344.1712 0.3939 -27.5044 0.0080 0.0020 -0.0087 -855.2932 -722.1051 -152.3888 0.0662 0.0310 1.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1034.4635334 4.613E-9 5.239E-6 0.1653098 0.1779651 -1034.2855683 -1034.2846241 -1034.3397409 -6.2245682,4.8149925,1.4095757,-4.8947329,0.9970928,-1.6529223 C01 [X(C9H9Cl1O3)] -0.5770498 0.3180892 -0.1472509 -0.8868075 0.0585765 -0.0833122 0.0548503 -0.0996423 0.0124623 -0.0821478 0.012753 -0.0846295 -2.1371195 -0.2755821 -0.0648046 -0.2797394 -0.4371039 0.0431474 -0.0636095 0.0435206 -0.248992 -0.5050491 0.2470003 -0.0920076 0.1347952 -1.1501374 0.2696447 -0.0564133 0.2785363 -0.4277865 -1.2330494 -0.4335619 0.068692 -0.2490508 -0.8415797 0.1312389 0.01018 0.1165617 -0.4022106 -0.1965856 -0.1099914 0.0240955 -0.265546 0.2197912 -0.1104306 0.0733126 -0.0979393 -0.0258297 1.682478 0.0617771 0.1087689 -0.1222393 -0.0340848 0.0241748 0.1670752 0.0387838 0.0741643 -0.1595673 0.0839931 -0.0296928 0.0308704 -0.0021712 -0.0348174 -0.0129008 -0.0306054 -0.1114715 -0.2042233 -0.1059405 0.0287787 0.1824837 -0.0282362 -0.0224242 -0.0624842 -0.0455187 -0.1357785 0.0275045 0.1325271 -0.0477971 0.0650031 0.065814 0.0163923 -0.0264299 0.0217119 0.092329 1.1802667 -0.1207378 0.1343607 -0.0339269 -0.0534717 0.0058914 0.106926 -0.0010157 -0.0174113 -0.1861262 0.0976167 -0.0352667 -0.0374359 0.0157393 -0.0492568 0.0074213 -0.0384465 -0.1179042 0.6397182 0.2916806 -0.067815 0.7951457 0.4607178 0.0231157 -0.2268555 -0.016953 0.3205952 1.6592476 0.2082713 0.0433014 0.1435691 1.6238638 -0.4144956 0.0636447 -0.4093489 0.4178399 0.0403343 -0.0557595 0.0105291 -0.0616248 0.0059737 0.0340787 0.0123805 0.0345516 0.1193896 0.0110484 -0.0685429 0.0111877 -0.0921711 0.0053107 0.0360119 0.0186619 0.0379113 0.131981 0.0388502 0.0278997 -0.083745 0.014603 0.0031138 -0.029694 -0.0932472 0.0235338 -0.0500151 0.0136368 0.0788833 0.0596968 0.0659055 -0.0051535 0.0147638 0.0775074 -0.0363675 -0.0166452 -0.0437689 -0.1374132 0.0334983 -0.0423168 -0.0478052 0.0375314 0.0034118 0.0299724 0.0723104 0.0491174 0.0420457 -0.0205988 0.0465682 0.0077842 0.0457603 -0.022025 0.0454085 0.1246944 -0.013055 0.0306134 0.0262135 -0.1257009 -0.0441945 -0.0474157 0.0320586 -0.0666098 0.008543 -0.0093547 0.0003658 -0.0328732 -0.1264702 0.0214847 0.014893 0.0507583 0.0566378 -0.0607161 0.2325045 -0.0537214 0.0087905 -0.0975721 0.3139875 -0.0005722 0.0227749 0.0029219 0.3375435 181.4249644|-0.2569031|127.9651042|8.5222722|-16.631037|81.3993435 0.000006910 0.000000961 0.000000369 -0.000009445 -0.000009317 0.000006492 0.000004359 -0.000002084 0.000000598 -0.000003853 -0.000001897 -0.000000605 0.000003649 0.000007229 -0.000003959 0.000000729 -0.000007998 0.000000515 -0.000002929 0.000005214 -0.000001986 -0.000014234 0.000007778 0.000000368 0.000001608 -0.000006640 0.000003172 -0.000007578 -0.000009589 0.000002454 0.000015589 0.000004518 -0.000000689 0.000012914 0.000014317 -0.000010177 -0.000006401 -0.000001076 0.000002148 0.000000369 -0.000000083 -0.000000169 0.000001093 -0.000002031 -0.000000860 0.000000124 0.000001712 -0.000001770 -0.000000470 0.000001415 -0.000000188 -0.000000272 0.000002185 -0.000000727 -0.000002574 -0.000000969 0.000000225 0.000000712 -0.000001946 0.000000735 -0.000002455 -0.000001468 0.000002965 0.000002156 -0.000000232 0.000001089 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.424,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H9ClO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.4239,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mcpa CONF4 gas 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 361 A 348 A 348 557 361 52 52 836.4535727557 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0184649294 0.000000 5.899127 0.000000 8.472916 2.594125 0.000000 9.128117 3.545006 2.251699 0.000000 4.034022 2.340366 4.663128 5.885113 0.000000 4.531259 1.371201 3.961758 4.741941 1.407900 0.000000 2.730691 3.615717 6.039604 7.121114 1.391117 2.402171 0.000000 4.025230 2.445004 4.938343 5.157869 2.437598 1.393620 2.782651 0.000000 5.258681 2.729790 4.317167 6.031024 1.505033 2.520445 2.533372 3.808726 0.000000 1.761749 4.138097 6.716578 7.399937 2.421059 2.769553 1.394662 2.399145 3.813303 0.000000 2.728079 3.701162 6.265631 6.550526 2.816575 2.417105 2.418250 1.397007 4.321423 1.384901 0.000000 6.755502 1.408383 2.406121 2.379107 3.643017 2.391285 4.791232 2.834755 4.134282 5.021670 4.230802 0.000000 8.192337 2.421363 1.342390 1.205156 4.751728 3.705000 6.034327 4.340401 4.828407 6.439257 5.732289 1.517135 0.000000 2.855364 4.483255 6.747157 8.025864 2.145095 3.389044 1.083161 3.865728 2.745412 2.147238 3.393056 5.747187 6.896816 0.000000 4.866099 2.736853 4.903996 4.644536 3.423916 2.162891 3.864097 1.081560 4.682181 3.372105 2.138045 2.551539 4.041752 4.947097 0.000000 5.931752 2.697569 3.882128 5.692377 2.152055 2.823885 3.256003 4.145144 1.093470 4.447086 4.813883 4.007290 4.505880 3.510934 4.902546 0.000000 5.931497 2.698078 3.883298 5.692412 2.152054 2.824125 3.255801 4.145307 1.093475 4.446936 4.813879 4.007593 4.506284 3.510597 4.902775 1.751273 0.000000 5.193071 3.808876 5.327528 7.112334 2.152785 3.429038 2.638455 4.589190 1.090994 4.029929 4.833382 5.216367 5.908116 2.395074 5.550432 1.776102 1.776089 0.000000 2.870459 4.593546 7.088817 7.097156 3.898668 3.399557 3.399590 2.156429 5.403523 2.146855 1.082102 4.892302 6.409181 4.285341 2.462705 5.875527 5.875521 5.896151 0.000000 6.748688 2.082611 3.111404 2.656995 4.024986 2.720644 5.030735 2.820597 4.681596 5.079734 4.155067 1.097298 2.112873 6.026120 2.338224 4.434506 4.771877 5.729915 4.683132 0.000000 6.748480 2.082612 3.112190 2.656444 4.024691 2.720524 5.030437 2.820664 4.681225 5.079540 4.155029 1.097279 2.112936 6.025763 2.338557 4.771261 4.434300 5.729593 4.683179 1.772392 0.000000 9.442710 3.560744 0.969830 2.304350 5.613498 4.929965 6.995543 5.874273 5.169586 7.686372 7.216734 3.226816 1.872595 7.676185 5.769901 4.678377 4.679425 6.135737 8.016062 3.843256 3.843918 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.419,-.4089,0;-1.4437,.246,-.0001;-3.9496,.9167,-.0013;-4.6734,-1.2154,.0012;.7067,1.1698,.0002;-.0928,.0109,-.0001;2.0892,1.0155,.0002;.4843,-1.2577,-.0004;.0561,2.5269,.0005;2.664,-.2552,0;1.8747,-1.3932,-.0003;-2.3217,-.8551,.0001;-3.7733,-.414,.0001;2.7269,1.8911,.0004;-.1242,-2.1518,-.0005;-.5874,2.6498,-.875;-.587,2.6497,.8763;.8049,3.3203,.0004;2.3283,-2.3757,-.0005;-2.1838,-1.4874,-.8861;-2.1835,-1.4872,.8863;-4.9061,1.0771,-.0012; 2.0129189 0.2823094 0.2483470 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= 348 RedAO= T EigKep= 1.20D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 7.98D-07 NBFU= 347 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= 358 358 358 358 358 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1034.46353341307 -1034.46353341 1 1.031130074720e+03 -4.108127414318e+03 1.206098698359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324353281 LenY= 11324222519 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. PT50.400S 2024-09-12T06:50:39.000 -101.55362 -19.19689 -19.17807 -19.13809 -10.33374 -10.26690 -10.25231 -10.23870 -10.20037 -10.19543 -10.19485 -10.19272 -10.17495 -9.46815 -7.23273 -7.22294 -7.22273 -1.14142 -1.09603 -1.05025 -0.89903 -0.85040 -0.79609 -0.78387 -0.73231 -0.70126 -0.65652 -0.62556 -0.60052 -0.56255 -0.53074 -0.52507 -0.50735 -0.49433 -0.48438 -0.46078 -0.45942 -0.43400 -0.43168 -0.42174 -0.40995 -0.39875 -0.39521 -0.37966 -0.37215 -0.35657 -0.34835 -0.31772 -0.31758 -0.30978 -0.27017 -0.23533 -0.03406 -0.02273 -0.01735 -0.01404 0.00094 0.00806 0.01280 0.02148 0.03480 0.03509 0.03652 0.05413 0.05673 0.06239 0.06400 0.06771 0.07713 0.08140 0.08896 0.09738 0.10286 0.11295 0.11604 0.11853 0.11856 0.12243 0.13100 0.13465 0.14139 0.14602 0.15306 0.15884 0.16391 0.16868 0.17126 0.18131 0.18147 0.18561 0.19231 0.19946 0.20258 0.20274 0.20643 0.20749 0.21514 0.21905 0.22352 0.23204 0.23498 0.24319 0.24803 0.25094 0.25896 0.26230 0.27352 0.27839 0.27891 0.27986 0.28616 0.30012 0.30347 0.31274 0.31473 0.32291 0.33279 0.34194 0.34268 0.35263 0.36949 0.37398 0.38289 0.39731 0.41849 0.42826 0.44334 0.45205 0.46544 0.46756 0.46828 0.47290 0.49748 0.50901 0.51896 0.53255 0.53802 0.54788 0.54831 0.56279 0.58101 0.58153 0.59835 0.60592 0.60767 0.60802 0.61065 0.63882 0.63910 0.64419 0.66166 0.66349 0.67424 0.68724 0.69994 0.70162 0.70395 0.71712 0.73047 0.74998 0.77573 0.80779 0.83242 0.83834 0.84560 0.84676 0.85520 0.86684 0.88382 0.88663 0.90263 0.92297 0.93345 0.94542 0.95530 0.96659 0.97676 0.97861 0.98991 0.99213 1.02392 1.03933 1.04347 1.06112 1.07524 1.09605 1.11882 1.12054 1.13832 1.15636 1.17407 1.20667 1.22533 1.23307 1.24183 1.26025 1.27924 1.29800 1.31341 1.33648 1.36921 1.40930 1.42083 1.42401 1.43904 1.45856 1.46996 1.48034 1.50510 1.52177 1.53019 1.53988 1.55776 1.56509 1.57243 1.59942 1.60883 1.62330 1.62605 1.65053 1.65558 1.66150 1.68032 1.70522 1.71483 1.74200 1.75962 1.78309 1.78534 1.81794 1.87134 1.88020 1.90189 1.90856 1.92388 1.94518 1.96145 1.97196 1.98254 1.99098 2.01452 2.02998 2.04434 2.07186 2.08233 2.11818 2.13719 2.18659 2.19882 2.23298 2.26778 2.27295 2.29118 2.29933 2.34945 2.35494 2.38161 2.42105 2.45069 2.47377 2.48532 2.51392 2.52155 2.54323 2.55461 2.56099 2.56259 2.59355 2.61867 2.64940 2.65931 2.68826 2.71775 2.72140 2.73508 2.75479 2.78424 2.78519 2.79730 2.82497 2.83276 2.86594 2.89232 2.91311 2.91330 2.95471 3.00811 3.01159 3.03844 3.07379 3.08013 3.12889 3.14821 3.15699 3.17329 3.19637 3.22638 3.22959 3.28048 3.35474 3.36133 3.39131 3.44185 3.55872 3.57781 3.60227 3.67107 3.74434 3.77057 3.78201 3.78225 3.80481 3.86468 4.02892 4.03351 4.05701 4.16281 4.21866 4.24040 4.34096 4.83986 4.91996 5.00869 5.03172 5.15416 5.32970 5.47568 5.53083 5.80119 5.91135 9.77960 23.55338 23.77639 23.84813 23.89811 23.91835 23.97434 24.02928 24.08541 24.15657 25.83119 26.13496 26.60106 49.83405 49.96388 49.98737 215.77012 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 Cl O O O C C C C C C C C C H H H H H H H H H 0.376112 -0.070757 -0.201347 -0.299150 0.413731 -0.661714 -0.375517 0.002416 -0.494365 0.802495 -0.947644 -0.090598 0.023525 0.136537 0.134573 0.159993 0.159996 0.140030 0.147862 0.183910 0.183962 0.275952 -0.00000 -1.4771 0.8735 -0.0015 1.7161 -93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062 -8.3315 7.2447 1.0868 -6.8088 0.0117 0.0062 -49.4016 3.2247 0.0011 7.2617 65.1380 -0.0693 -17.9441 -0.0776 -0.0073 -0.0140 -4347.1952 -757.1525 -104.7177 -344.1713 0.3939 -27.5044 0.0080 0.0020 -0.0087 -855.2932 -722.1051 -152.3888 0.0662 0.0310 1.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction mcpa CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1034.4635334 RMSD=5.810e-09 Dipole=-0.5770505,0.3180894,-0.147251 Quadrupole=-6.2245699,4.8149932,1.4095767,-4.8947346,0.9970928,-1.6529223 PG=C01 [X(C9H9Cl1O3)] 0 4.3530941346 -0.3018339537 0.4509214475 0 -1.4880457546 0.2273099047 -0.1821558655 0 -3.9819759139 0.8258455657 -0.5714518592 0 -4.7186209991 -1.218357489 0.0190857457 0 0.6624212894 1.1432159424 -0.3001413831 0 -0.1427006595 0.0250468172 -0.0109030178 0 2.0398853133 1.0185957033 -0.1509140338 0 0.4239504703 -1.1752858793 0.4136977251 0 0.0230595192 2.4268598535 -0.7568675777 0 2.6042076147 -0.183867487 0.2741784539 0 1.8093978197 -1.2819255645 0.557895496 0 -2.3711981053 -0.8369128583 0.084327358 0 -3.8155397195 -0.4398517023 -0.1563366392 0 2.6817037487 1.8639571186 -0.3669466795 0 -0.1889730285 -2.0378435869 0.6375097393 0 -0.5514202685 2.2703412661 -1.6740109363 0 -0.6836853665 2.7968716171 -0.0090095604 0 0.7752357782 3.1955562256 -0.9401862949 0 2.2548780213 -2.2114530905 0.8872446183 0 -2.1708305813 -1.7040548055 -0.5575291553 0 -2.3049125243 -1.1708874208 1.1274424432 0 -4.9345743394 0.963261187 -0.690795855 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H9ClO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.4239,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum mcpa CONF4 gas 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 361 A 348 A 348 557 361 52 52 836.4535727557 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0184649294 0.000000 5.899127 0.000000 8.472916 2.594125 0.000000 9.128117 3.545006 2.251699 0.000000 4.034022 2.340366 4.663128 5.885113 0.000000 4.531259 1.371201 3.961758 4.741941 1.407900 0.000000 2.730691 3.615717 6.039604 7.121114 1.391117 2.402171 0.000000 4.025230 2.445004 4.938343 5.157869 2.437598 1.393620 2.782651 0.000000 5.258681 2.729790 4.317167 6.031024 1.505033 2.520445 2.533372 3.808726 0.000000 1.761749 4.138097 6.716578 7.399937 2.421059 2.769553 1.394662 2.399145 3.813303 0.000000 2.728079 3.701162 6.265631 6.550526 2.816575 2.417105 2.418250 1.397007 4.321423 1.384901 0.000000 6.755502 1.408383 2.406121 2.379107 3.643017 2.391285 4.791232 2.834755 4.134282 5.021670 4.230802 0.000000 8.192337 2.421363 1.342390 1.205156 4.751728 3.705000 6.034327 4.340401 4.828407 6.439257 5.732289 1.517135 0.000000 2.855364 4.483255 6.747157 8.025864 2.145095 3.389044 1.083161 3.865728 2.745412 2.147238 3.393056 5.747187 6.896816 0.000000 4.866099 2.736853 4.903996 4.644536 3.423916 2.162891 3.864097 1.081560 4.682181 3.372105 2.138045 2.551539 4.041752 4.947097 0.000000 5.931752 2.697569 3.882128 5.692377 2.152055 2.823885 3.256003 4.145144 1.093470 4.447086 4.813883 4.007290 4.505880 3.510934 4.902546 0.000000 5.931497 2.698078 3.883298 5.692412 2.152054 2.824125 3.255801 4.145307 1.093475 4.446936 4.813879 4.007593 4.506284 3.510597 4.902775 1.751273 0.000000 5.193071 3.808876 5.327528 7.112334 2.152785 3.429038 2.638455 4.589190 1.090994 4.029929 4.833382 5.216367 5.908116 2.395074 5.550432 1.776102 1.776089 0.000000 2.870459 4.593546 7.088817 7.097156 3.898668 3.399557 3.399590 2.156429 5.403523 2.146855 1.082102 4.892302 6.409181 4.285341 2.462705 5.875527 5.875521 5.896151 0.000000 6.748688 2.082611 3.111404 2.656995 4.024986 2.720644 5.030735 2.820597 4.681596 5.079734 4.155067 1.097298 2.112873 6.026120 2.338224 4.434506 4.771877 5.729915 4.683132 0.000000 6.748480 2.082612 3.112190 2.656444 4.024691 2.720524 5.030437 2.820664 4.681225 5.079540 4.155029 1.097279 2.112936 6.025763 2.338557 4.771261 4.434300 5.729593 4.683179 1.772392 0.000000 9.442710 3.560744 0.969830 2.304350 5.613498 4.929965 6.995543 5.874273 5.169586 7.686372 7.216734 3.226816 1.872595 7.676185 5.769901 4.678377 4.679425 6.135737 8.016062 3.843256 3.843918 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.419,-.4089,0;-1.4437,.246,-.0001;-3.9496,.9167,-.0013;-4.6734,-1.2154,.0012;.7067,1.1698,.0002;-.0928,.0109,-.0001;2.0892,1.0155,.0002;.4843,-1.2577,-.0004;.0561,2.5269,.0005;2.664,-.2552,0;1.8747,-1.3932,-.0003;-2.3217,-.8551,.0001;-3.7733,-.414,.0001;2.7269,1.8911,.0004;-.1242,-2.1518,-.0005;-.5874,2.6498,-.875;-.587,2.6497,.8763;.8049,3.3203,.0004;2.3283,-2.3757,-.0005;-2.1838,-1.4874,-.8861;-2.1835,-1.4872,.8863;-4.9061,1.0771,-.0012; 2.0129189 0.2823094 0.2483470 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= 348 RedAO= T EigKep= 1.20D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 7.98D-07 NBFU= 347 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= 358 358 358 358 358 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1034.46353341307 -1034.46353341 1 1.031130074720e+03 -4.108127414318e+03 1.206098698359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324353281 LenY= 11324222519 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. 1 Singlet-A 4.7846 259.13 0.0338 0.000 51 54 -0.13050 51 55 0.20398 52 53 0.64675 52 54 -0.11905 -1034.28770244 2 Singlet-A 5.1300 241.68 0.0203 0.000 51 55 -0.11480 52 53 0.16113 52 54 0.62815 52 55 0.22983 3 Singlet-A 5.3811 230.41 0.0026 0.000 52 56 0.66240 52 57 0.21822 4 Singlet-A 5.5164 224.76 0.1274 0.000 51 53 -0.26211 51 54 0.10931 52 54 -0.18052 52 55 0.61392 5 Singlet-A 5.6211 220.57 0.0000 0.000 52 56 -0.18182 52 57 0.56457 52 58 0.17115 52 59 0.32707 6 Singlet-A 5.8707 211.19 0.0001 0.000 50 53 0.43858 50 54 0.44561 50 55 0.31173 7 Singlet-A 5.9054 209.95 0.0012 0.000 52 56 0.13642 52 57 -0.29527 52 58 0.52589 52 59 0.31711 8 Singlet-A 5.9521 208.30 0.0022 0.000 52 57 -0.18548 52 58 -0.42080 52 59 0.52036 9 Singlet-A 6.0904 203.57 0.1351 0.000 51 53 0.50621 51 54 0.38372 51 55 0.25809 52 54 -0.10372 52 55 0.12200 10 Singlet-A 6.3052 196.64 0.0012 0.000 52 60 0.68625 PT2618.800S 2024-09-12T06:56:11.000 -101.55362 -19.19689 -19.17807 -19.13809 -10.33374 -10.26690 -10.25231 -10.23870 -10.20037 -10.19543 -10.19485 -10.19272 -10.17495 -9.46815 -7.23273 -7.22294 -7.22273 -1.14142 -1.09603 -1.05025 -0.89903 -0.85040 -0.79609 -0.78387 -0.73231 -0.70126 -0.65652 -0.62556 -0.60052 -0.56255 -0.53074 -0.52507 -0.50735 -0.49433 -0.48438 -0.46078 -0.45942 -0.43400 -0.43168 -0.42174 -0.40995 -0.39875 -0.39521 -0.37966 -0.37215 -0.35657 -0.34835 -0.31772 -0.31758 -0.30978 -0.27017 -0.23533 -0.03406 -0.02273 -0.01735 -0.01404 0.00094 0.00806 0.01280 0.02148 0.03480 0.03509 0.03652 0.05413 0.05673 0.06239 0.06400 0.06771 0.07713 0.08140 0.08896 0.09738 0.10286 0.11295 0.11604 0.11853 0.11856 0.12243 0.13100 0.13465 0.14139 0.14602 0.15306 0.15884 0.16391 0.16868 0.17126 0.18131 0.18147 0.18561 0.19231 0.19946 0.20258 0.20274 0.20643 0.20749 0.21514 0.21905 0.22352 0.23204 0.23498 0.24319 0.24803 0.25094 0.25896 0.26230 0.27352 0.27839 0.27891 0.27986 0.28616 0.30012 0.30347 0.31274 0.31473 0.32291 0.33279 0.34194 0.34268 0.35263 0.36949 0.37398 0.38289 0.39731 0.41849 0.42826 0.44334 0.45205 0.46544 0.46756 0.46828 0.47290 0.49748 0.50901 0.51896 0.53255 0.53802 0.54788 0.54831 0.56279 0.58101 0.58153 0.59835 0.60592 0.60767 0.60802 0.61065 0.63882 0.63910 0.64419 0.66166 0.66349 0.67424 0.68724 0.69994 0.70162 0.70395 0.71712 0.73047 0.74998 0.77573 0.80779 0.83242 0.83834 0.84560 0.84676 0.85520 0.86684 0.88382 0.88663 0.90263 0.92297 0.93345 0.94542 0.95530 0.96659 0.97676 0.97861 0.98991 0.99213 1.02392 1.03933 1.04347 1.06112 1.07524 1.09605 1.11882 1.12054 1.13832 1.15636 1.17407 1.20667 1.22533 1.23307 1.24183 1.26025 1.27924 1.29800 1.31341 1.33648 1.36921 1.40930 1.42083 1.42401 1.43904 1.45856 1.46996 1.48034 1.50510 1.52177 1.53019 1.53988 1.55776 1.56509 1.57243 1.59942 1.60883 1.62330 1.62605 1.65053 1.65558 1.66150 1.68032 1.70522 1.71483 1.74200 1.75962 1.78309 1.78534 1.81794 1.87134 1.88020 1.90189 1.90856 1.92388 1.94518 1.96145 1.97196 1.98254 1.99098 2.01452 2.02998 2.04434 2.07186 2.08233 2.11818 2.13719 2.18659 2.19882 2.23298 2.26778 2.27295 2.29118 2.29933 2.34945 2.35494 2.38161 2.42105 2.45069 2.47377 2.48532 2.51392 2.52155 2.54323 2.55461 2.56099 2.56259 2.59355 2.61867 2.64940 2.65931 2.68826 2.71775 2.72140 2.73508 2.75479 2.78424 2.78519 2.79730 2.82497 2.83276 2.86594 2.89232 2.91311 2.91330 2.95471 3.00811 3.01159 3.03844 3.07379 3.08013 3.12889 3.14821 3.15699 3.17329 3.19637 3.22638 3.22959 3.28048 3.35474 3.36133 3.39131 3.44185 3.55872 3.57781 3.60227 3.67107 3.74434 3.77057 3.78201 3.78225 3.80481 3.86468 4.02892 4.03351 4.05701 4.16281 4.21866 4.24040 4.34096 4.83986 4.91996 5.00869 5.03172 5.15416 5.32970 5.47568 5.53083 5.80119 5.91135 9.77960 23.55338 23.77639 23.84813 23.89811 23.91835 23.97434 24.02928 24.08541 24.15657 25.83119 26.13496 26.60106 49.83405 49.96388 49.98737 215.77012 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 Cl O O O C C C C C C C C C H H H H H H H H H 0.376112 -0.070757 -0.201347 -0.299150 0.413731 -0.661714 -0.375517 0.002416 -0.494365 0.802495 -0.947644 -0.090598 0.023525 0.136537 0.134573 0.159993 0.159996 0.140030 0.147862 0.183910 0.183962 0.275952 -0.00000 -1.4771 0.8735 -0.0015 1.7161 -93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062 -8.3315 7.2447 1.0868 -6.8088 0.0117 0.0062 -49.4016 3.2247 0.0011 7.2617 65.1380 -0.0693 -17.9441 -0.0776 -0.0073 -0.0140 -4347.1952 -757.1525 -104.7177 -344.1713 0.3939 -27.5044 0.0080 0.0020 -0.0087 -855.2932 -722.1051 -152.3888 0.0662 0.0310 1.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum mcpa CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1034.4635334 RMSD=5.563e-09 PG=C01 [X(C9H9Cl1O3)] 0 4.3530941346 -0.3018339537 0.4509214475 0 -1.4880457546 0.2273099047 -0.1821558655 0 -3.9819759139 0.8258455657 -0.5714518592 0 -4.7186209991 -1.218357489 0.0190857457 0 0.6624212894 1.1432159424 -0.3001413831 0 -0.1427006595 0.0250468172 -0.0109030178 0 2.0398853133 1.0185957033 -0.1509140338 0 0.4239504703 -1.1752858793 0.4136977251 0 0.0230595192 2.4268598535 -0.7568675777 0 2.6042076147 -0.183867487 0.2741784539 0 1.8093978197 -1.2819255645 0.557895496 0 -2.3711981053 -0.8369128583 0.084327358 0 -3.8155397195 -0.4398517023 -0.1563366392 0 2.6817037487 1.8639571186 -0.3669466795 0 -0.1889730285 -2.0378435869 0.6375097393 0 -0.5514202685 2.2703412661 -1.6740109363 0 -0.6836853665 2.7968716171 -0.0090095604 0 0.7752357782 3.1955562256 -0.9401862949 0 2.2548780213 -2.2114530905 0.8872446183 0 -2.1708305813 -1.7040548055 -0.5575291553 0 -2.3049125243 -1.1708874208 1.1274424432 0 -4.9345743394 0.963261187 -0.690795855 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H9ClO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.3531,-.3018,.4509;-1.488,.2273,-.1822;-3.982,.8258,-.5715;-4.7186,-1.2184,.0191;.6624,1.1432,-.3001;-.1427,.025,-.0109;2.0399,1.0186,-.1509;.4239,-1.1753,.4137;.0231,2.4269,-.7569;2.6042,-.1839,.2742;1.8094,-1.2819,.5579;-2.3712,-.8369,.0843;-3.8155,-.4399,-.1563;2.6817,1.864,-.3669;-.189,-2.0378,.6375;-.5514,2.2703,-1.674;-.6837,2.7969,-.009;.7752,3.1956,-.9402;2.2549,-2.2115,.8872;-2.1708,-1.7041,-.5575;-2.3049,-1.1709,1.1274;-4.9346,.9633,-.6908; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mcpa CONF4 gas 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 674 A 596 A 596 870 674 52 52 836.4535727557 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0184649294 0.000000 5.899127 0.000000 8.472916 2.594125 0.000000 9.128117 3.545006 2.251699 0.000000 4.034022 2.340366 4.663128 5.885113 0.000000 4.531259 1.371201 3.961758 4.741941 1.407900 0.000000 2.730691 3.615717 6.039604 7.121114 1.391117 2.402171 0.000000 4.025230 2.445004 4.938343 5.157869 2.437598 1.393620 2.782651 0.000000 5.258681 2.729790 4.317167 6.031024 1.505033 2.520445 2.533372 3.808726 0.000000 1.761749 4.138097 6.716578 7.399937 2.421059 2.769553 1.394662 2.399145 3.813303 0.000000 2.728079 3.701162 6.265631 6.550526 2.816575 2.417105 2.418250 1.397007 4.321423 1.384901 0.000000 6.755502 1.408383 2.406121 2.379107 3.643017 2.391285 4.791232 2.834755 4.134282 5.021670 4.230802 0.000000 8.192337 2.421363 1.342390 1.205156 4.751728 3.705000 6.034327 4.340401 4.828407 6.439257 5.732289 1.517135 0.000000 2.855364 4.483255 6.747157 8.025864 2.145095 3.389044 1.083161 3.865728 2.745412 2.147238 3.393056 5.747187 6.896816 0.000000 4.866099 2.736853 4.903996 4.644536 3.423916 2.162891 3.864097 1.081560 4.682181 3.372105 2.138045 2.551539 4.041752 4.947097 0.000000 5.931752 2.697569 3.882128 5.692377 2.152055 2.823885 3.256003 4.145144 1.093470 4.447086 4.813883 4.007290 4.505880 3.510934 4.902546 0.000000 5.931497 2.698078 3.883298 5.692412 2.152054 2.824125 3.255801 4.145307 1.093475 4.446936 4.813879 4.007593 4.506284 3.510597 4.902775 1.751273 0.000000 5.193071 3.808876 5.327528 7.112334 2.152785 3.429038 2.638455 4.589190 1.090994 4.029929 4.833382 5.216367 5.908116 2.395074 5.550432 1.776102 1.776089 0.000000 2.870459 4.593546 7.088817 7.097156 3.898668 3.399557 3.399590 2.156429 5.403523 2.146855 1.082102 4.892302 6.409181 4.285341 2.462705 5.875527 5.875521 5.896151 0.000000 6.748688 2.082611 3.111404 2.656995 4.024986 2.720644 5.030735 2.820597 4.681596 5.079734 4.155067 1.097298 2.112873 6.026120 2.338224 4.434506 4.771877 5.729915 4.683132 0.000000 6.748480 2.082612 3.112190 2.656444 4.024691 2.720524 5.030437 2.820664 4.681225 5.079540 4.155029 1.097279 2.112936 6.025763 2.338557 4.771261 4.434300 5.729593 4.683179 1.772392 0.000000 9.442710 3.560744 0.969830 2.304350 5.613498 4.929965 6.995543 5.874273 5.169586 7.686372 7.216734 3.226816 1.872595 7.676185 5.769901 4.678377 4.679425 6.135737 8.016062 3.843256 3.843918 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;2;3;4;14;15;16;17;18;19;20;21;22/rA:22nCl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:4.419,-.4089,0;-1.4437,.246,-.0001;-3.9496,.9167,-.0013;-4.6734,-1.2154,.0012;.7067,1.1698,.0002;-.0928,.0109,-.0001;2.0892,1.0155,.0002;.4843,-1.2577,-.0004;.0561,2.5269,.0005;2.664,-.2552,0;1.8747,-1.3932,-.0003;-2.3217,-.8551,.0001;-3.7733,-.414,.0001;2.7269,1.8911,.0004;-.1242,-2.1518,-.0005;-.5874,2.6498,-.875;-.587,2.6497,.8763;.8049,3.3203,.0004;2.3283,-2.3757,-.0005;-2.1838,-1.4874,-.8861;-2.1835,-1.4872,.8863;-4.9061,1.0771,-.0012; 2.0129189 0.2823094 0.2483470 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= 596 RedAO= T EigKep= 1.15D-06 NBF= 596 NBsUse= 593 1.00D-06 EigRej= 9.43D-07 NBFU= 593 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= 662 662 662 662 662 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1034.46623305472 -1034.50924966583 -0.043016611115 -1034.50920419648 0.000045469348 -1034.50953150383 -0.000327307343 -1034.50957713638 -0.000045632549 -1034.50958064985 -0.000003513473 -1034.50958155483 -0.000000904983 -1034.50958157365 -0.000000018823 -1034.50958157693 -0.000000003280 -1034.50958157765 -0.000000000714 -1034.50958157766 -0.000000000015 -1034.50958157763 0.000000000036 -1034.50958158 12 1.030925095225e+03 -4.108177633413e+03 1.206307848783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323700693 LenY= 11323245743 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. PT2740.400S 2024-09-12T07:01:55.000 -101.55178 -19.19641 -19.17819 -19.13563 -10.32994 -10.26395 -10.25053 -10.23679 -10.19930 -10.19368 -10.19313 -10.19129 -10.17434 -9.46639 -7.23025 -7.22158 -7.22134 -1.13717 -1.09311 -1.04579 -0.89636 -0.84799 -0.79424 -0.78177 -0.73064 -0.70014 -0.65403 -0.62343 -0.59886 -0.56055 -0.52892 -0.52366 -0.50596 -0.49234 -0.48245 -0.45917 -0.45868 -0.43262 -0.43163 -0.42071 -0.40908 -0.39811 -0.39519 -0.37855 -0.37196 -0.35570 -0.34732 -0.31745 -0.31690 -0.30807 -0.27010 -0.23506 -0.03465 -0.02261 -0.01741 -0.01465 -0.00008 0.00702 0.01111 0.02060 0.03363 0.03411 0.03446 0.05254 0.05667 0.06166 0.06242 0.06474 0.07553 0.08000 0.08821 0.09612 0.10096 0.11074 0.11437 0.11486 0.11525 0.12070 0.13007 0.13294 0.13953 0.14316 0.14923 0.15714 0.15953 0.16642 0.16764 0.17621 0.17780 0.18144 0.18663 0.19360 0.19460 0.19598 0.19793 0.20091 0.20931 0.21338 0.21629 0.22130 0.22675 0.23576 0.23876 0.24510 0.25119 0.25480 0.26912 0.27058 0.27140 0.27263 0.27440 0.27621 0.29142 0.29146 0.29606 0.30309 0.30735 0.30745 0.31558 0.32218 0.32344 0.33172 0.34958 0.35411 0.35762 0.36614 0.36909 0.37992 0.38506 0.39270 0.39861 0.40231 0.40389 0.40545 0.42221 0.43117 0.43392 0.43972 0.44453 0.45811 0.46819 0.46839 0.47788 0.48743 0.49769 0.50005 0.50691 0.51255 0.52080 0.53308 0.53662 0.54020 0.54309 0.54522 0.55331 0.56192 0.56530 0.56898 0.57687 0.58077 0.58590 0.59110 0.59907 0.60171 0.61852 0.62575 0.63005 0.63187 0.64097 0.65044 0.65590 0.67187 0.68096 0.68563 0.68683 0.70078 0.70168 0.70884 0.72263 0.72680 0.74011 0.74841 0.75947 0.76835 0.77158 0.78950 0.79287 0.80279 0.81159 0.81691 0.84511 0.86192 0.86382 0.87525 0.87970 0.88188 0.89124 0.90079 0.91009 0.92816 0.92988 0.93787 0.94485 0.96220 0.97011 0.99191 0.99944 1.00089 1.00489 1.03432 1.04767 1.04850 1.05770 1.06832 1.07087 1.07865 1.09457 1.09811 1.09916 1.10876 1.11475 1.11906 1.12731 1.13295 1.15077 1.15610 1.16357 1.16827 1.17456 1.17600 1.18992 1.19329 1.19862 1.20704 1.21907 1.22633 1.23009 1.23795 1.24445 1.24778 1.25533 1.25812 1.28044 1.28677 1.29492 1.30292 1.30526 1.32046 1.32444 1.33640 1.33939 1.35069 1.35148 1.36892 1.37279 1.37953 1.38171 1.39560 1.40975 1.41683 1.41971 1.42301 1.44036 1.44653 1.44880 1.45350 1.47653 1.48511 1.49514 1.50524 1.51082 1.53487 1.54704 1.54851 1.55473 1.56977 1.59694 1.61527 1.62234 1.62957 1.65987 1.67340 1.67931 1.70844 1.72279 1.72964 1.75623 1.76567 1.77285 1.80045 1.80330 1.85091 1.86191 1.87101 1.90463 1.91652 1.94055 1.94663 1.97293 1.97757 1.99894 2.00724 2.03342 2.03849 2.05703 2.06814 2.07378 2.08139 2.08897 2.10868 2.12506 2.13035 2.14318 2.16237 2.18310 2.19388 2.20113 2.21542 2.23480 2.24628 2.27297 2.28045 2.29263 2.32928 2.34943 2.37305 2.38342 2.41596 2.42017 2.43835 2.47268 2.51290 2.52740 2.54372 2.58106 2.60498 2.63119 2.64745 2.65256 2.71824 2.72199 2.75627 2.76366 2.77001 2.77301 2.78715 2.80099 2.82572 2.83566 2.83852 2.84993 2.86050 2.86700 2.86997 2.87668 2.89424 2.89557 2.92240 2.93762 2.94337 2.94850 2.94872 2.96870 2.98506 2.98959 3.04109 3.05181 3.05969 3.07467 3.10825 3.12050 3.12165 3.16437 3.16991 3.20954 3.21174 3.22412 3.23336 3.23828 3.23931 3.25367 3.27471 3.28053 3.28726 3.30184 3.31840 3.32204 3.34422 3.35737 3.37140 3.37862 3.40911 3.43222 3.44398 3.44430 3.48600 3.48822 3.50759 3.51539 3.53701 3.54146 3.55581 3.59491 3.59600 3.61238 3.64513 3.66778 3.66913 3.68827 3.70171 3.71777 3.72483 3.74986 3.75554 3.80034 3.81701 3.84079 3.85772 3.88671 3.91784 3.93457 3.93992 3.94768 3.98534 4.02505 4.05172 4.07316 4.09641 4.10258 4.12316 4.13301 4.14476 4.19507 4.20709 4.23285 4.25808 4.27862 4.27992 4.29852 4.30448 4.33270 4.34441 4.35697 4.36250 4.38785 4.39426 4.43066 4.43870 4.46093 4.46269 4.46614 4.49879 4.50822 4.52687 4.53656 4.59690 4.59893 4.60767 4.62737 4.66185 4.70596 4.71980 4.76016 4.83110 4.85937 4.87685 4.92538 5.02466 5.02963 5.06667 5.06715 5.12655 5.12838 5.15685 5.15844 5.23031 5.24170 5.25977 5.26961 5.31308 5.34552 5.35310 5.35701 5.38804 5.44277 5.46162 5.46182 5.47287 5.52474 5.54612 5.57335 5.61440 5.66520 5.68693 5.70613 5.78766 5.79156 5.81682 5.86696 5.88124 5.89625 5.90787 5.93519 5.97317 5.98716 5.99230 6.12638 6.24673 6.31727 6.43569 6.57967 6.63715 6.79895 6.86234 6.92128 7.06972 7.07186 7.09606 7.11345 7.13608 7.16418 7.18349 7.24401 7.28834 7.29779 7.30409 7.32728 7.34989 7.36467 7.40044 7.41802 7.43529 7.44878 7.47772 7.55083 7.57257 7.59966 7.62373 7.64956 7.65833 7.77413 7.85123 7.87151 7.88847 7.92257 7.94085 7.96182 8.04202 8.06066 8.08175 8.10508 8.21239 8.27415 8.29541 8.32333 8.39097 8.43827 8.48110 8.59305 8.75862 9.37884 10.03902 14.30957 14.35409 14.38427 14.43065 14.43602 14.44507 14.54631 14.55557 14.66775 14.70169 14.82194 15.01171 15.05623 15.14554 15.22160 24.00664 24.39034 24.43731 24.94384 24.96548 25.02538 25.35611 25.39227 25.77185 26.04888 26.99513 28.10668 50.14436 50.25708 50.45904 216.04962 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 Cl O O O C C C C C C C C C H H H H H H H H H -0.231208 -0.692405 -0.521562 -0.720845 0.460405 0.436641 -0.349327 -0.487158 -0.460310 0.374958 -0.225210 0.199957 0.719479 0.133253 0.138362 0.162812 0.162825 0.128066 0.144460 0.181873 0.181886 0.263048 -0.00000 -1.4212 0.9808 -0.0016 1.7268 -94.1174 -78.1715 -84.0571 -6.9248 0.0117 0.0058 -8.6688 7.2772 1.3916 -6.9248 0.0117 0.0058 -47.3125 3.3089 0.0010 6.5694 64.5978 -0.0685 -17.4850 -0.0818 -0.0074 -0.0131 -4351.6066 -758.2283 -103.8838 -338.1657 0.3865 -27.4687 0.0068 0.0022 -0.0086 -851.3749 -720.1942 -152.0316 0.0617 0.0311 1.7580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS ALCAMI 2024-09-12T00:00:00.000 0 Single Point mcpa CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1034.5095816 RMSD=7.736e-09 Dipole=-0.5548299,0.3586707,-0.1583333 Quadrupole=-6.4737251,4.8545362,1.6191889,-4.985764,0.987959,-1.6012348 PG=C01 [X(C9H9Cl1O3)] 0 4.3530941346 -0.3018339537 0.4509214475 0 -1.4880457546 0.2273099047 -0.1821558655 0 -3.9819759139 0.8258455657 -0.5714518592 0 -4.7186209991 -1.218357489 0.0190857457 0 0.6624212894 1.1432159424 -0.3001413831 0 -0.1427006595 0.0250468172 -0.0109030178 0 2.0398853133 1.0185957033 -0.1509140338 0 0.4239504703 -1.1752858793 0.4136977251 0 0.0230595192 2.4268598535 -0.7568675777 0 2.6042076147 -0.183867487 0.2741784539 0 1.8093978197 -1.2819255645 0.557895496 0 -2.3711981053 -0.8369128583 0.084327358 0 -3.8155397195 -0.4398517023 -0.1563366392 0 2.6817037487 1.8639571186 -0.3669466795 0 -0.1889730285 -2.0378435869 0.6375097393 0 -0.5514202685 2.2703412661 -1.6740109363 0 -0.6836853665 2.7968716171 -0.0090095604 0 0.7752357782 3.1955562256 -0.9401862949 0 2.2548780213 -2.2114530905 0.8872446183 0 -2.1708305813 -1.7040548055 -0.5575291553 0 -2.3049125243 -1.1708874208 1.1274424432 0 -4.9345743394 0.963261187 -0.690795855