Gaussian 09 GINC-KIMIK2035 CBGUSER 000271789 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.5066699999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25810.inp" -scrdir="/scratch/" chk=000271789.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271789 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 29 127 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 10 14 4 6 5 18 19 11 12 8 9 8 10 14 20 13 21 13 15 23 16 24 22 25 26 17 27 17 28 29 2.1071 1.7847 1.4651 1.3693 1.5037 1.105 1.1065 1.4031 1.4013 1.4138 1.4003 1.3913 1.4115 1.4979 1.0916 1.3991 1.0839 1.3907 1.3971 1.0879 1.3978 1.0917 1.0938 1.1151 1.1143 1.3993 1.0889 1.3982 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 3 5 5 18 4 4 11 3 3 8 8 8 10 6 6 7 6 6 13 1 1 7 5 5 15 5 5 16 9 9 10 2 2 2 7 7 25 11 11 17 12 12 17 15 15 16 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 6 5 18 19 18 19 19 11 12 12 8 9 9 10 14 14 7 20 20 13 21 21 7 13 13 15 23 23 16 24 24 10 22 22 7 25 26 25 26 26 17 27 27 17 28 28 16 29 29 118.0289 104.9205 108.1584 108.3875 112.82 111.4995 110.7451 119.2116 120.6682 120.1108 112.3334 125.7399 121.9266 118.6934 122.6275 118.678 119.3541 117.8746 122.7711 118.1116 122.1118 119.7766 121.326 117.125 121.5485 119.7176 120.5051 119.7773 119.8425 119.6122 120.5408 120.3648 119.0312 120.604 113.2812 106.7752 107.0594 110.9866 110.6912 107.7808 120.2342 119.8251 119.9403 120.1473 119.7916 120.0612 119.9457 119.9971 120.0571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 4 4 3 3 18 18 19 19 4 4 12 12 4 4 11 11 3 3 9 9 3 3 8 8 10 10 14 14 8 8 14 14 8 8 8 10 10 10 6 6 21 21 1 1 7 7 5 5 23 23 5 5 24 24 11 11 27 27 12 12 28 28 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 4 4 6 6 5 5 5 5 5 5 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 8 9 11 12 11 12 11 12 15 23 15 23 16 24 16 24 7 20 7 20 13 21 13 21 6 20 6 20 1 13 1 13 2 25 26 2 25 26 10 22 10 22 9 22 9 22 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -179.123 60.2265 -59.8965 -179.6223 0.4618 -151.2978 29.8167 -33.7798 147.3347 91.5844 -87.3011 -178.5248 1.5356 0.3671 -179.5725 178.8754 -1.8881 -0.0001 179.2364 -179.7535 0.404 0.1661 -179.6763 179.9708 -0.0689 0.0624 -179.9774 -0.3422 179.4922 -179.9576 -0.1232 -179.4415 0.3047 0.1893 179.9355 -4.7949 -124.8993 115.4635 175.5897 55.4853 -64.1519 -0.1063 179.8901 179.9325 -0.0711 179.6796 -0.3167 -0.0768 179.9268 -0.3952 179.8126 179.5448 -0.2474 -0.3408 179.6753 -179.57 0.446 0.0563 -179.8155 179.8482 -0.0236 0.3136 -179.8147 -179.7025 0.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 41705 LenC2= 7329 LenP2D= 23710. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 5.95D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00130 0.00820 0.01533 0.01548 0.01929 0.01976 0.02035 0.02061 0.02069 0.02072 0.02089 0.02093 0.02098 0.02107 0.02110 0.02116 0.02118 0.02122 0.02125 0.02152 0.02160 0.05753 0.06447 0.06929 0.07441 0.11574 0.13990 0.14120 0.14775 0.15305 0.15985 0.15999 0.15999 0.16000 0.16003 0.16008 0.16038 0.16076 0.20104 0.21985 0.21998 0.22464 0.22800 0.23609 0.24050 0.24231 0.24465 0.24692 0.25358 0.26727 0.28520 0.30594 0.32026 0.32104 0.32956 0.33099 0.34101 0.34415 0.34553 0.34772 0.34920 0.34952 0.35012 0.35202 0.35598 0.37515 0.38705 0.41273 0.41671 0.41935 0.44202 0.44864 0.45379 0.45780 0.45813 0.46105 0.46460 0.49082 0.50195 0.52123 RFO step: Lambda=-1.07850455D-08. 1 2 3 0.00194908 0.00000303 0.00000000 0.00000115 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 4.08847 3.55823 2.78698 2.64539 2.86439 2.09573 2.10094 2.67671 2.67668 2.67555 2.67460 2.66147 2.69294 2.86864 2.06567 2.67076 2.06552 2.65977 2.67047 2.07395 2.66919 2.06788 2.06697 2.08144 2.08157 2.67159 2.07055 2.67309 2.07070 2.07052 2.05264 1.89461 1.91788 1.89458 1.93264 1.93313 1.89071 2.08653 2.11342 2.08262 2.00540 2.17788 2.09990 2.05768 2.13934 2.08616 2.11598 2.07612 2.09108 2.07626 2.12903 2.07789 2.10830 2.05873 2.11615 2.10250 2.09308 2.08760 2.09780 2.08011 2.10508 2.10039 2.08564 2.09715 1.99143 1.83217 1.83249 1.94757 1.94763 1.90507 2.09532 2.09157 2.09625 2.10027 2.08923 2.09368 2.08778 2.09718 2.09821 -3.07706 1.09025 -0.97454 3.11228 -0.03362 -2.59802 0.58174 -0.49124 2.68852 1.60672 -1.49671 -3.09193 0.05409 0.01217 -3.12499 3.09950 -0.06292 -0.00401 3.11675 3.14128 0.00035 0.00379 -3.13714 -3.14044 -0.00259 -0.00338 3.13447 -0.00141 3.13952 3.14096 -0.00129 -3.14137 -0.00131 -0.00053 3.13953 -0.01078 -2.08388 2.06277 3.13161 1.05851 -1.07803 0.00070 -3.14155 -3.13726 0.00367 -3.14142 0.00084 0.00166 -3.13926 -0.01013 -3.14113 3.12705 -0.00396 -0.00620 3.13421 -3.12666 0.01375 -0.00015 -3.13466 3.13082 -0.00369 0.00829 -3.14039 -3.13212 0.00239 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00013 -0.00017 -0.00007 -0.00002 -0.00002 -0.00002 0.00002 0.00011 0.00001 -0.00013 0.00011 -0.00001 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00007 -0.00014 0.00005 -0.00005 -0.00001 0.00006 0.00009 0.00013 -0.00016 0.00003 0.00000 0.00009 -0.00009 0.00004 0.00003 -0.00007 0.00005 -0.00015 0.00010 0.00004 -0.00002 -0.00002 0.00003 0.00004 -0.00007 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00005 0.00002 -0.00003 0.00002 -0.00005 0.00005 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00105 0.00111 0.00101 -0.00140 -0.00156 0.00301 0.00296 0.00298 0.00293 0.00313 0.00307 0.00002 0.00001 0.00007 0.00006 0.00002 -0.00004 -0.00004 -0.00010 -0.00006 -0.00027 0.00009 -0.00012 0.00012 0.00006 -0.00005 -0.00010 -0.00006 0.00015 0.00014 0.00035 0.00018 -0.00001 -0.00002 -0.00020 -0.00210 -0.00216 -0.00216 -0.00190 -0.00195 -0.00195 -0.00002 -0.00003 0.00004 0.00003 -0.00013 -0.00012 0.00005 0.00006 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00007 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00003 -0.00004 -0.00009 0.00002 0.00010 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00068 0.00066 0.00076 -0.00046 -0.00035 0.00069 0.00082 0.00067 0.00081 0.00072 0.00085 0.00005 0.00008 -0.00009 -0.00005 -0.00006 -0.00008 0.00008 0.00006 0.00002 0.00002 -0.00009 -0.00008 -0.00003 -0.00001 0.00009 0.00011 0.00002 0.00001 0.00007 0.00007 0.00003 0.00004 -0.00003 -0.00001 -0.00036 -0.00037 -0.00035 -0.00030 -0.00031 -0.00029 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00001 0.00015 -0.00014 -0.00005 -0.00002 -0.00002 -0.00002 0.00003 0.00008 0.00000 -0.00009 0.00007 0.00001 0.00002 0.00003 0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00005 -0.00010 0.00001 -0.00014 0.00001 0.00016 0.00007 0.00017 -0.00017 0.00000 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00006 0.00004 -0.00009 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00005 0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00173 0.00177 0.00177 -0.00186 -0.00190 0.00370 0.00378 0.00365 0.00373 0.00385 0.00393 0.00007 0.00009 -0.00001 0.00000 -0.00004 -0.00012 0.00004 -0.00004 -0.00004 -0.00024 0.00000 -0.00020 0.00009 0.00005 0.00004 0.00000 -0.00004 0.00016 0.00021 0.00042 0.00020 0.00003 -0.00004 -0.00021 -0.00246 -0.00252 -0.00251 -0.00220 -0.00226 -0.00225 -0.00005 -0.00005 -0.00001 -0.00001 -0.00015 -0.00015 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 4.08840 3.55824 2.78713 2.64526 2.86433 2.09571 2.10092 2.67669 2.67672 2.67563 2.67460 2.66138 2.69301 2.86865 2.06569 2.67079 2.06554 2.65974 2.67051 2.07395 2.66917 2.06791 2.06698 2.08142 2.08159 2.67159 2.07055 2.67313 2.07070 2.07053 2.05259 1.89450 1.91789 1.89443 1.93265 1.93329 1.89077 2.08669 2.11325 2.08262 2.00543 2.17791 2.09983 2.05770 2.13937 2.08611 2.11602 2.07602 2.09114 2.07629 2.12902 2.07787 2.10830 2.05878 2.11610 2.10250 2.09305 2.08763 2.09782 2.08013 2.10504 2.10041 2.08560 2.09717 1.99141 1.83222 1.83246 1.94759 1.94763 1.90504 2.09531 2.09158 2.09624 2.10024 2.08927 2.09368 2.08780 2.09717 2.09819 -3.07533 1.09202 -0.97277 3.11042 -0.03553 -2.59432 0.58552 -0.48759 2.69225 1.61057 -1.49278 -3.09186 0.05418 0.01216 -3.12498 3.09946 -0.06304 -0.00398 3.11671 3.14124 0.00010 0.00379 -3.13734 -3.14035 -0.00254 -0.00334 3.13448 -0.00145 3.13968 3.14118 -0.00088 -3.14117 -0.00127 -0.00058 3.13932 -0.01324 -2.08640 2.06026 3.12940 1.05625 -1.08028 0.00066 3.14158 -3.13727 0.00365 -3.14157 0.00069 0.00167 -3.13925 -0.01013 -3.14113 3.12702 -0.00398 -0.00625 3.13418 -3.12663 0.01380 -0.00016 -3.13466 3.13081 -0.00369 0.00832 -3.14037 -3.13211 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006703 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.803156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 10 14 4 6 5 18 19 11 12 8 9 8 10 14 20 13 21 13 15 23 16 24 22 25 26 17 27 17 28 29 2.1635 1.8829 1.4748 1.3999 1.5158 1.109 1.1118 1.4165 1.4164 1.4158 1.4153 1.4084 1.425 1.518 1.0931 1.4133 1.093 1.4075 1.4132 1.0975 1.4125 1.0943 1.0938 1.1015 1.1015 1.4137 1.0957 1.4145 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 3 5 5 18 4 4 11 3 3 8 8 8 10 6 6 7 6 6 13 1 1 7 5 5 15 5 5 16 9 9 10 2 2 2 7 7 25 11 11 17 12 12 17 15 15 16 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 6 5 18 19 18 19 19 11 12 12 8 9 9 10 14 14 7 20 20 13 21 21 7 13 13 15 23 23 16 24 24 10 22 22 7 25 26 25 26 26 17 27 27 17 28 28 16 29 29 117.6078 108.553 109.8867 108.5513 110.7321 110.7602 108.3295 119.5491 121.0901 119.3252 114.9007 124.7835 120.3154 117.8962 122.5754 119.5284 121.237 118.9527 119.8103 118.9612 121.9844 119.0541 120.797 117.9567 121.2463 120.4645 119.9245 119.6104 120.1952 119.1818 120.6121 120.3436 119.4986 120.1577 114.1008 104.9755 104.9939 111.5877 111.5909 109.1524 120.0532 119.8379 120.1062 120.3366 119.7042 119.9593 119.6208 120.1596 120.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 4 4 3 3 18 18 19 19 4 4 12 12 4 4 11 11 3 3 9 9 3 3 8 8 10 10 14 14 8 8 14 14 8 8 8 10 10 10 6 6 21 21 1 1 7 7 5 5 23 23 5 5 24 24 11 11 27 27 12 12 28 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 4 4 6 6 5 5 5 5 5 5 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 8 9 11 12 11 12 11 12 15 23 15 23 16 24 16 24 7 20 7 20 13 21 13 21 6 20 6 20 1 13 1 13 2 25 26 2 25 26 10 22 10 22 9 22 9 22 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -176.3024 62.4666 -55.8373 178.3205 -1.9266 -148.8556 33.3311 -28.1459 154.0408 92.0584 -85.7549 -177.1548 3.0993 0.6974 -179.0486 177.5881 -3.6051 -0.23 178.5767 179.982 0.0199 0.2171 -179.745 -179.9342 -0.1484 -0.1938 179.592 -0.0808 179.881 179.964 -0.0742 -179.9872 -0.0748 -0.0306 179.8818 -0.6177 -119.3973 118.188 179.4278 60.6482 -61.7665 0.0403 180.0023 -179.7519 0.2101 -179.99 0.0482 0.0952 -179.8666 -0.5802 -179.9735 179.1665 -0.2268 -0.3552 179.5772 -179.1447 0.7877 -0.0088 -179.603 179.3828 -0.2114 0.4751 -179.931 -179.4571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5066699999998 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042333 0.000000 6.231862 5.006626 0.000000 7.128210 6.466183 1.465061 0.000000 8.489130 7.103401 2.354131 1.503689 0.000000 4.868030 4.400715 1.369330 2.430416 3.648674 0.000000 3.086272 2.746251 3.604326 4.846280 5.958383 2.421384 0.000000 4.382158 2.992466 2.311998 3.674149 4.646220 1.413833 1.391282 0.000000 4.342458 5.340730 2.464920 2.879981 4.343986 1.400279 2.836466 2.460412 0.000000 2.107119 4.070317 4.124774 5.067481 6.394510 2.762078 1.411537 2.411198 2.420422 0.000000 9.587729 8.405157 3.623228 2.507791 1.403077 4.838796 7.193202 5.914759 5.335629 7.524425 0.000000 8.843651 6.685727 2.689492 2.524688 1.401251 4.029728 6.056935 4.683141 5.019540 6.745826 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03542 0.96395 0.73238 1.05583 1.05658 0.31016 0.80242 0.85374 0.00952 0.03576 0.03168 0.74381 1.22406 0.97386 1.01147 1.08410 0.91749 1.79909 1.78649 1.80310 0.22755 0.22849 0.22752 0.87735 0.71832 0.92568 0.87203 0.62111 0.96840 1.13229 0.85934 0.94317 0.90431 0.98827 1.15456 1.30708 0.17234 0.34522 0.46632 1.17436 0.81405 0.74499 0.68237 0.81407 0.82341 0.97365 0.07713 0.10915 0.21206 1.17435 0.81392 0.75641 0.39068 0.89774 0.89035 0.82013 -0.14200 -0.12338 0.08721 1.17441 0.81397 0.77986 0.26675 0.78606 0.96392 0.80778 -0.06908 -0.11880 0.19549 1.17435 0.81394 0.75895 0.32027 0.92301 0.89796 0.78553 -0.25113 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0.51915 0.24740 1.8510 2.5153 0.1151 3.1251 -113.3928 -117.3686 -124.0099 -0.9382 0.8372 3.5052 4.8643 0.8885 -5.7528 -0.9382 0.8372 3.5052 331.8672 58.8142 -18.8165 126.6621 -0.4995 7.5938 98.8241 6.0998 -6.0020 16.7058 -9660.5317 -1821.0798 -247.6451 2.9896 116.7858 -51.3877 -71.8019 42.8371 -91.0914 -2032.1509 -1840.2918 -343.9300 31.4332 -1.5521 45.1696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5066699999998 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204807 0.000000 6.369123 5.126335 0.000000 7.242409 6.593566 1.474807 0.000000 8.659307 7.329124 2.427999 1.515768 0.000000 4.972627 4.496313 1.399882 2.459314 3.735215 0.000000 3.141446 2.860803 3.688372 4.917541 6.112300 2.460957 0.000000 4.451592 3.091348 2.373458 3.727188 4.791785 1.415838 1.408391 0.000000 4.431073 5.453093 2.494681 2.894654 4.387923 1.415339 2.860663 2.455758 0.000000 2.163525 4.205893 4.205601 5.126697 6.513226 2.809777 1.425043 2.427419 2.447097 0.000000 9.735102 8.630673 3.691049 2.534082 1.416453 4.916998 7.336423 6.053023 5.361878 7.623622 0.000000 9.101626 7.019429 2.823356 2.553664 1.416439 4.182328 6.306717 4.925271 5.122471 6.950361 2.444973 0.000000 3.084965 5.322703 3.754268 4.306581 5.792640 2.436755 2.468316 2.814382 1.413304 1.407487 6.769321 6.456928 0.000000 3.324679 1.882935 4.938329 6.280121 7.346462 3.867850 1.518021 2.567129 4.378252 2.543122 8.611906 7.351643 3.847151 0.000000 11.053484 9.528787 4.837166 3.837679 2.456225 6.153346 8.520037 7.179722 6.715345 8.918270 1.413151 2.826741 8.127122 9.712781 0.000000 10.497674 8.093354 4.208483 3.848040 2.452319 5.580562 7.647880 6.254460 6.523823 8.347547 2.820611 1.412476 7.866999 8.611220 2.444675 0.000000 11.401219 9.292785 5.048012 4.354256 2.839337 6.434213 8.659646 7.269212 7.215567 9.240790 2.448821 2.452408 8.611502 9.715887 1.413747 1.414540 0.000000 7.213661 7.026970 2.125485 1.109013 2.172006 2.772049 5.147159 4.090046 2.870433 5.177650 2.671378 3.431893 4.226521 6.557858 4.070306 4.602047 4.861454 0.000000 7.112927 6.959090 2.110546 1.111770 2.174451 2.705196 5.062741 4.021832 2.787327 5.082701 3.081370 3.056415 4.133456 6.475636 4.334717 4.317065 4.837620 1.800398 0.000000 5.311498 2.575888 2.553699 4.025526 4.787904 2.167461 2.170053 1.093107 3.437641 3.425148 6.090508 4.645126 3.907349 2.788805 7.063764 5.858529 6.968200 4.516440 4.466051 0.000000 5.246734 6.509410 2.801765 2.606255 4.106306 2.199262 3.953473 3.458040 1.093027 3.429202 4.869479 5.064372 2.166225 5.470786 6.261108 6.412663 6.926008 2.384133 2.318810 4.354514 0.000000 3.124131 6.315052 4.656162 4.966388 6.480087 3.428203 3.457259 3.908167 2.171678 2.173532 7.329601 7.265486 1.093794 4.716153 8.719291 8.664273 9.315716 4.755243 4.663866 5.001140 2.482707 0.000000 9.651945 9.071605 4.044443 2.736929 2.182157 5.079997 7.506884 6.325074 5.266690 7.615069 1.097487 3.441209 6.629376 8.860467 2.175796 3.918023 3.440438 2.447544 3.209836 6.518262 4.615809 7.057645 0.000000 8.469957 6.110819 2.494442 2.754996 2.171455 3.716015 5.588646 4.228121 4.810644 6.354522 3.433082 1.094275 6.036841 6.526062 3.920882 2.183272 3.446940 3.760034 3.156349 3.846880 4.961657 6.926124 4.340774 0.000000 3.172383 2.414641 5.613930 6.908663 7.995242 4.508255 2.178978 3.292663 4.883735 2.869722 9.303391 7.943530 4.203656 1.101452 10.403163 9.204287 10.362327 7.263717 6.952742 3.548849 5.953926 4.957077 9.572546 7.056456 0.000000 3.190155 2.414952 5.605962 6.912258 8.013986 4.503795 2.179068 3.285913 4.883015 2.877361 9.204860 8.115799 4.208018 1.101518 10.333438 9.371882 10.411745 7.040717 7.183699 3.536775 5.951685 4.963396 9.372433 7.356967 1.795172 0.000000 11.901128 10.541744 5.800069 4.709500 3.446467 7.071858 9.462762 8.146854 7.526627 9.791172 2.176763 3.922404 8.928883 10.685568 1.095686 3.439548 2.180183 4.762347 5.170378 8.069894 6.978894 9.447880 2.500581 5.016499 11.399575 11.262600 0.000000 10.972493 8.135841 4.852912 4.726275 3.442737 6.171717 8.031987 6.656060 7.223199 8.853868 3.916345 2.174780 8.506953 8.850830 3.438508 1.095765 2.179384 5.558715 5.145616 6.120577 7.221498 9.359785 5.013728 2.512735 9.391537 9.654408 4.346714 0.000000 12.470652 10.160834 6.111290 5.449860 3.935009 7.503149 9.685617 8.286966 8.308792 10.309159 3.442432 3.445304 9.702363 10.690894 2.180746 2.182089 1.095673 5.936760 5.909672 7.921227 8.017964 10.410542 4.345369 4.353626 11.333288 11.390641 2.513828 2.513198 0.000000 0.6152717 0.0937557 0.0820982 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 41705 LenC2= 7271 LenP2D= 23422. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.38D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1086.24868283228 -1086.31852620996 -0.069843377687 -1086.44438039155 -0.125854181581 -1086.43690433583 0.007476055718 -1086.46269151490 -0.025787179077 -1086.46596791900 -0.003276404097 -1086.46599597700 -0.000028058000 -1086.46601793004 -0.000021953037 -1086.46601845514 -0.000000525098 -1086.46601860028 -0.000000145140 -1086.46601860952 -0.000000009247 -1086.46601861108 -0.000000001560 -1086.46601861117 -0.000000000090 -1086.46601861118 -0.000000000012 -1086.46601861 14 1.074796981435e+03 -4.814085091290e+03 1.518506787979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.28219935e-01 9.89613855e-01 4.52943723e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 53 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017484270 0.003022559 0.000344788 0.013016222 -0.034943974 -0.003314343 0.012035992 -0.001473901 -0.000367553 -0.003667496 -0.008155205 -0.000331769 -0.003352873 0.010707926 0.003294716 -0.006137395 -0.010975539 -0.000752461 -0.005673033 -0.002738817 -0.000102525 0.004787808 0.006575144 0.000396360 0.003869066 0.001837219 0.000057644 -0.000076938 0.001589263 -0.000098328 -0.000638701 0.002909287 0.001112021 -0.006917740 -0.004943376 -0.005574900 -0.001054577 0.013747998 0.000578902 -0.026240559 0.016450965 0.002549265 0.009381804 0.004505578 0.004115845 0.000238297 -0.007969593 -0.004717331 0.010055307 -0.004214931 -0.000131974 0.003553504 0.004361783 -0.000043499 -0.000093408 0.004307988 -0.000218213 -0.002290175 -0.000851869 -0.000333315 0.003566625 0.004872624 0.000084211 -0.000650838 -0.000233623 -0.000029240 -0.001201363 0.005211927 0.002974541 -0.000948860 -0.000155148 0.000199744 0.004374507 0.000180223 0.006372679 0.002728474 0.000652712 -0.006087757 0.003844922 0.001785679 0.002124063 0.000505483 -0.003877918 -0.002068658 0.004470216 -0.002184979 -0.000032913 0.034943974 0.007004834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.47623928134 -1086.47630019458 -0.000060913242 -1086.47630024612 -0.000000051543 -1086.47630040507 -0.000000158947 -1086.47630047225 -0.000000067183 -1086.47630047681 -0.000000004562 -1086.47630047703 -0.000000000217 -1086.47630047707 -0.000000000039 -1086.47630047707 0.000000000001 -1086.47630048 9 1.074009542643e+03 -4.771902586384e+03 1.497869779449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694637 -18.804524 -9.980551 -9.970668 -9.968447 -9.961658 -9.947557 -9.931358 -9.925285 -9.924694 -9.917901 -9.914265 -9.913050 -9.911555 -9.911169 -9.908657 -9.173389 -6.999259 -6.985553 -6.985110 -0.982393 -0.809832 -0.785379 -0.772998 -0.724133 -0.707271 -0.694461 -0.679848 -0.648795 -0.626941 -0.621648 -0.560392 -0.557200 -0.544245 -0.524444 -0.490414 -0.470728 -0.447113 -0.436671 -0.429921 -0.422944 -0.417100 -0.408582 -0.398976 -0.393307 -0.380800 -0.377589 -0.362345 -0.354770 -0.339695 -0.328605 -0.324982 -0.312796 -0.308981 -0.301005 -0.293146 -0.263057 -0.259364 -0.249947 -0.244897 -0.241673 -0.231589 -0.227030 -0.202506 -0.075886 -0.056013 -0.047674 -0.045019 -0.043407 -0.033030 0.025102 0.040480 0.043435 0.045123 0.080380 0.081604 0.087072 0.093075 0.106280 0.115590 0.128093 0.138080 0.140570 0.146410 0.151469 0.156090 0.157325 0.167776 0.175853 0.187315 0.194787 0.208026 0.216211 0.222890 0.231733 0.241108 0.250582 0.255951 0.266013 0.272556 0.276546 0.283205 0.293998 0.296161 0.301032 0.322002 0.332730 0.335736 0.340887 0.351520 0.354124 0.357567 0.360781 0.366586 0.373738 0.378939 0.384603 0.389716 0.391204 0.399802 0.400084 0.401314 0.413851 0.427147 0.428919 0.434309 0.440096 0.447067 0.473007 0.479499 0.482652 0.491349 0.507660 0.522835 0.525044 0.588823 0.600402 0.605652 0.608561 0.614922 0.623397 0.642760 0.653828 0.663824 0.682983 0.705406 0.712517 0.734866 0.752456 0.759119 0.810510 0.844847 0.864672 0.879543 0.890766 0.903051 0.911374 0.917030 0.955472 0.963968 0.983526 0.990050 1.005529 1.024988 1.031417 1.042315 1.070887 1.074040 1.103799 1.124774 1.160036 1.161916 1.189466 1.227998 1.259857 1.261184 1.303990 1.310474 1.339455 1.449302 1.475343 1.794334 5.895897 5.917688 5.934939 8.706634 13.239082 22.263502 22.327009 22.507992 22.513679 22.548411 22.550759 22.589388 22.598487 22.642521 22.654679 22.673593 22.687753 22.767904 22.773755 41.555275 217.596227 137.017062 29.115841 15.956452 15.957780 15.957022 15.956996 15.955531 15.954900 15.954772 15.954523 15.953058 15.954971 15.956026 15.956058 15.956076 15.954718 21.398266 20.479531 20.497153 20.497967 2.523450 1.592868 1.538268 2.239782 1.591340 1.906998 1.492296 1.603170 1.281318 1.796352 1.344109 1.550077 1.470663 1.532301 1.522922 1.408016 1.097973 1.356406 1.154517 1.322410 0.995963 1.359595 1.439634 1.266437 1.448606 1.423796 1.199947 1.767767 1.094462 1.639429 1.135302 1.089196 1.494428 1.388068 1.363471 1.966366 2.271087 2.211981 0.985646 0.687665 1.235668 1.136048 1.184597 1.509673 1.292279 1.401988 1.565567 1.468609 1.407791 2.522880 0.465633 0.211472 0.379340 1.916560 1.638156 1.435460 1.338454 1.473063 1.311627 1.200219 1.129825 1.203776 1.270859 1.228674 1.353010 1.443917 1.515970 1.437601 1.536623 1.418083 1.565947 1.429499 1.064034 1.105500 1.228850 1.135473 1.502672 1.247563 1.426491 1.281240 1.364793 1.536070 1.556216 1.274348 1.553069 1.876658 1.420357 1.673544 1.388943 2.007290 1.933808 1.720003 1.484594 1.481767 1.560449 1.484260 1.835856 2.147673 1.549980 1.731617 1.805413 1.726183 2.321324 2.194214 1.943540 1.700007 2.023502 1.964328 1.833859 1.595357 1.931943 2.168774 1.573267 2.192894 2.062840 2.580561 2.373902 2.515400 2.691939 2.479618 3.300420 2.479896 1.896152 2.598405 2.377100 3.150907 2.981483 2.329961 1.171605 2.952709 2.671496 2.716404 2.943977 2.586052 2.838627 2.841595 2.685826 2.940778 2.925244 2.940033 2.899518 2.751418 3.133297 2.975650 3.012162 2.987350 2.672427 2.577518 2.853875 2.640004 2.497970 2.545699 2.549988 2.712202 2.635250 2.783213 2.802056 2.723243 2.847573 2.933710 2.893558 5.386759 16.520024 16.570831 16.518209 34.737663 2.928929 57.401508 57.407564 57.400649 57.409631 57.405868 57.405096 57.393355 57.392629 57.385467 57.384992 57.395410 57.397409 57.381516 57.382290 105.841784 561.786186 1.074009542643D+03 PT2857.700S 2018-03-15T11:46:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 I Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.112566 -0.009912 -0.272893 -0.425242 0.434589 0.399649 0.595347 -0.505186 -0.380313 -0.581515 -0.438916 -0.374618 -0.118085 -0.774150 -0.225723 -0.225206 -0.242360 0.226724 0.226258 0.286593 0.264934 0.247269 0.236266 0.265393 0.289005 0.292268 0.231140 0.232669 0.233449 0.00000 -9.96166 -9.94756 -9.93136 -9.92529 -9.92469 -9.91790 -9.91427 -9.91305 -9.91156 -9.91117 -9.90866 -9.17339 -6.99926 -6.98555 -6.98511 -0.98239 -0.80983 -0.78538 -0.77300 -0.72413 -0.70727 -0.69446 -0.67985 -0.64880 -0.62694 -0.62165 -0.56039 -0.55720 -0.54424 -0.52444 -0.49041 -0.47073 -0.44711 -0.43667 -0.42992 -0.42294 -0.41710 -0.40858 -0.39898 -0.39331 -0.38080 -0.37759 -0.36234 -0.35477 -0.33969 -0.32861 -0.32498 -0.31280 -0.30898 -0.30100 -0.29315 -0.26306 -0.25936 -0.24995 -0.24490 -0.24167 -0.23159 -0.22703 -0.20251 -0.07589 -0.05601 -0.04767 -0.04502 -0.04341 -0.03303 0.02510 0.04048 0.04343 0.04512 0.08038 0.08160 0.08707 0.09307 0.10628 0.11559 0.12809 0.13808 0.14057 0.14641 0.15147 0.15609 0.15732 0.16778 0.17585 0.18732 0.19479 0.20803 0.21621 0.22289 0.23173 0.24111 0.25058 0.25595 0.26601 0.27256 0.27655 0.28320 0.29400 0.29616 0.30103 0.32200 0.33273 0.33574 0.34089 0.35152 0.35412 0.35757 0.36078 0.36659 0.37374 0.37894 0.38460 0.38972 0.39120 0.39980 0.40008 0.40131 0.41385 0.42715 0.42892 0.43431 0.44010 0.44707 0.47301 0.47950 0.48265 0.49135 0.50766 0.52283 0.52504 0.58882 0.60040 0.60565 0.60856 0.61492 0.62340 0.64276 0.65383 0.66382 0.68298 0.70541 0.71252 0.73487 0.75246 0.75912 0.81051 0.84485 0.86467 0.87954 0.89077 0.90305 0.91137 0.91703 0.95547 0.96397 0.98353 0.99005 1.00553 1.02499 1.03142 1.04232 1.07089 1.07404 1.10380 1.12477 1.16004 1.16192 1.18947 1.22800 1.25986 1.26118 1.30399 1.31047 1.33945 1.44930 1.47534 1.79433 5.89590 5.91769 5.93494 8.70663 13.23908 22.26350 22.32701 22.50799 22.51368 22.54841 22.55076 22.58939 22.59849 22.64252 22.65468 22.67359 22.68775 22.76790 22.77376 41.55527 217.59623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03665 0.96108 0.72658 1.04787 1.05766 0.33250 0.80252 0.85881 0.00958 0.03549 0.03182 0.74383 1.22403 0.97417 1.01165 1.08516 0.92343 1.79956 1.78457 1.80326 0.22783 0.22909 0.22779 0.87950 0.68807 0.92439 0.90672 0.63337 0.98831 1.13233 0.85933 0.94437 0.91354 0.97014 1.14935 1.30945 0.18168 0.34832 0.46807 1.17438 0.81408 0.74256 0.68574 0.81057 0.81974 0.97099 0.07520 0.12001 0.20614 1.17438 0.81395 0.75504 0.41097 0.88944 0.88117 0.81867 -0.14801 -0.10710 0.07972 1.17445 0.81400 0.77742 0.29187 0.77831 0.95130 0.80636 -0.07357 -0.11261 0.19843 1.17439 0.81399 0.75778 0.35901 0.91291 0.88777 0.78404 -0.22831 -0.21681 0.18854 1.17432 0.81398 0.74677 0.58112 0.90040 0.94928 0.78588 0.09082 0.21808 0.23945 1.17431 0.81415 0.74750 0.53380 0.92044 0.91405 0.80622 0.05446 0.11409 0.28147 1.17450 0.81394 0.73692 0.72779 0.76478 0.91858 0.84655 0.11439 0.13601 0.30133 1.17439 0.81407 0.75082 0.55234 0.91221 0.88585 0.81502 0.06661 0.22215 0.23195 1.17439 0.81402 0.75222 0.56416 0.93585 0.87527 0.80017 0.12249 0.12338 0.21661 1.17440 0.81404 0.75621 0.52311 0.90629 0.94001 0.76339 -0.08281 0.12266 0.21758 1.17441 0.81405 0.72458 0.87641 0.89433 0.72403 0.98655 0.18460 0.09116 0.26274 1.17442 0.81415 0.75589 0.51817 0.92250 0.87416 0.80601 0.09397 0.06887 0.19434 1.17442 0.81414 0.75622 0.51942 0.90867 0.88943 0.80395 -0.03579 0.18179 0.20616 1.17443 0.81417 0.75615 0.52936 0.93106 0.87089 0.79900 0.12529 0.07384 0.16410 0.51366 0.26227 0.51069 0.26536 0.50542 0.20958 0.51551 0.22479 0.51354 0.23929 0.51617 0.25499 0.51297 0.22734 0.50536 0.20018 0.50531 0.19962 0.51597 0.25594 0.51576 0.25562 0.51569 0.25398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 I Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.099458 -0.054735 -0.276581 -0.419405 0.431779 0.394036 0.566704 -0.500098 -0.360490 -0.534786 -0.425399 -0.378559 -0.134879 -0.732863 -0.222485 -0.218420 -0.238284 0.224076 0.223955 0.285007 0.259698 0.247175 0.228837 0.259690 0.294459 0.295073 0.228084 0.228620 0.230334 0.00000 7.41999370e-01 1.07164706e+00 -2.94812391e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8860 2.7239 -0.0749 3.3139 -111.8216 -118.9604 -124.3403 -1.6989 1.0930 4.3968 6.5525 -0.5863 -5.9662 -1.6989 1.0930 4.3968 346.8509 57.1926 -20.2932 133.3337 1.1376 3.2859 103.8218 4.2713 -7.7388 17.5765 -10074.3986 -1899.5904 -254.7180 0.3664 116.3385 -47.4154 -49.3943 45.1848 -68.2695 -2158.6729 -1933.6366 -356.9959 54.6638 4.0476 50.5981 0 -1086.4763005 5.275E-9 1.059E-5 4.871642,-0.4359267,-4.4357153,-1.263056,0.812645,3.2689062 C01 [X(C14H12Cl1I1O1)] 0.7419994 1.0716471 -0.0294812 @ 0.000001657 -0.000009011 0.000000024 -0.000000842 0.000013720 -0.000002744 -0.000020736 0.000001638 0.000038826 0.000001092 0.000008041 -0.000026730 -0.000007088 -0.000006559 -0.000000214 0.000043435 -0.000008853 -0.000018248 0.000029632 -0.000009146 -0.000004591 -0.000031876 0.000009832 0.000000960 -0.000003017 -0.000008822 0.000007393 -0.000005028 0.000013396 -0.000005211 0.000002108 0.000003007 0.000000698 -0.000001043 0.000006942 -0.000000280 -0.000010832 -0.000007091 0.000000550 -0.000002433 -0.000034043 -0.000004184 -0.000000776 0.000008170 0.000003011 0.000004273 0.000001111 -0.000000904 0.000001011 0.000001682 -0.000002082 0.000002144 -0.000001354 0.000002886 -0.000008425 0.000002480 0.000003982 0.000003159 -0.000006355 -0.000003885 -0.000000602 0.000005207 0.000001521 -0.000000610 -0.000000700 0.000000975 -0.000003111 0.000005411 0.000002867 -0.000000258 0.000001627 -0.000000317 -0.000000990 0.000002439 0.000004089 0.000002768 -0.000003854 0.000001924 0.000000802 0.000004790 0.000001188 0.000002268 0.000002007 -0.000001494 0.000003316 0.000004287 -0.000000009 346.5066699999998 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271789 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12ClIO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.5066699999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26572.inp" -scrdir="/scratch/" chk=000271789-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271789 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 29 127 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000057 0.098044 0.031729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.067132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.5469167939 203 463 203 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5066699999998 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204807 0.000000 6.369123 5.126335 0.000000 7.242409 6.593566 1.474806 0.000000 8.659307 7.329124 2.427999 1.515768 0.000000 4.972627 4.496313 1.399882 2.459313 3.735215 0.000000 3.141446 2.860804 3.688372 4.917541 6.112300 2.460957 0.000000 4.451592 3.091348 2.373458 3.727188 4.791786 1.415839 1.408390 0.000000 4.431073 5.453094 2.494681 2.894653 4.387923 1.415340 2.860663 2.455759 0.000000 2.163525 4.205893 4.205602 5.126696 6.513227 2.809777 1.425043 2.427420 2.447098 0.000000 9.735103 8.630673 3.691049 2.534083 1.416454 4.916998 7.336423 6.053023 5.361878 7.623623 0.000000 9.101627 7.019429 2.823356 2.553665 1.416439 4.182327 6.306717 4.925271 5.122471 6.950362 2.444974 0.000000 3.084964 5.322703 3.754268 4.306581 5.792640 2.436755 2.468315 2.814382 1.413304 1.407487 6.769322 6.456928 0.000000 3.324679 1.882936 4.938328 6.280120 7.346462 3.867850 1.518021 2.567128 4.378252 2.543122 8.611906 7.351643 3.847150 0.000000 11.053484 9.528787 4.837165 3.837680 2.456224 6.153345 8.520037 7.179722 6.715344 8.918270 1.413150 2.826741 8.127121 9.712780 0.000000 10.497674 8.093354 4.208482 3.848041 2.452320 5.580562 7.647880 6.254460 6.523824 8.347548 2.820612 1.412476 7.866999 8.611220 2.444674 0.000000 11.401219 9.292785 5.048012 4.354257 2.839337 6.434213 8.659646 7.269213 7.215567 9.240791 2.448821 2.452409 8.611503 9.715886 1.413747 1.414539 0.000000 7.213661 7.026970 2.125484 1.109013 2.172006 2.772049 5.147159 4.090046 2.870433 5.177651 2.671379 3.431893 4.226522 6.557858 4.070306 4.602047 4.861454 0.000000 7.112927 6.959090 2.110546 1.111770 2.174451 2.705196 5.062741 4.021832 2.787326 5.082701 3.081371 3.056415 4.133456 6.475635 4.334717 4.317065 4.837620 1.800399 0.000000 5.311498 2.575888 2.553700 4.025527 4.787904 2.167461 2.170054 1.093107 3.437641 3.425148 6.090508 4.645126 3.907348 2.788805 7.063764 5.858529 6.968200 4.516440 4.466051 0.000000 5.246735 6.509411 2.801765 2.606254 4.106306 2.199262 3.953473 3.458041 1.093027 3.429203 4.869479 5.064372 2.166226 5.470786 6.261108 6.412663 6.926008 2.384133 2.318810 4.354514 0.000000 3.124131 6.315052 4.656163 4.966388 6.480087 3.428203 3.457258 3.908168 2.171679 2.173531 7.329602 7.265487 1.093794 4.716153 8.719291 8.664274 9.315717 4.755243 4.663866 5.001140 2.482708 0.000000 9.651945 9.071604 4.044443 2.736928 2.182157 5.079996 7.506884 6.325074 5.266689 7.615069 1.097487 3.441209 6.629375 8.860466 2.175796 3.918023 3.440439 2.447544 3.209836 6.518261 4.615809 7.057646 0.000000 8.469957 6.110819 2.494442 2.754997 2.171455 3.716015 5.588646 4.228122 4.810644 6.354523 3.433083 1.094275 6.036841 6.526062 3.920882 2.183272 3.446940 3.760034 3.156349 3.846880 4.961657 6.926125 4.340774 0.000000 3.172383 2.414642 5.613931 6.908663 7.995243 4.508256 2.178978 3.292663 4.883736 2.869722 9.303392 7.943531 4.203656 1.101452 10.403163 9.204288 10.362327 7.263717 6.952742 3.548850 5.953926 4.957077 9.572546 7.056456 0.000000 3.190156 2.414952 5.605963 6.912258 8.013986 4.503796 2.179069 3.285913 4.883015 2.877361 9.204861 8.115800 4.208018 1.101519 10.333438 9.371883 10.411746 7.040717 7.183699 3.536775 5.951685 4.963396 9.372433 7.356968 1.795172 0.000000 11.901128 10.541744 5.800069 4.709501 3.446467 7.071858 9.462762 8.146854 7.526627 9.791173 2.176763 3.922405 8.928883 10.685568 1.095687 3.439548 2.180184 4.762348 5.170379 8.069894 6.978893 9.447881 2.500582 5.016500 11.399576 11.262601 0.000000 10.972492 8.135840 4.852911 4.726276 3.442737 6.171716 8.031987 6.656060 7.223199 8.853868 3.916345 2.174780 8.506952 8.850829 3.438508 1.095765 2.179384 5.558715 5.145616 6.120577 7.221498 9.359785 5.013728 2.512735 9.391537 9.654408 4.346715 0.000000 12.470652 10.160834 6.111289 5.449861 3.935009 7.503149 9.685617 8.286967 8.308792 10.309160 3.442432 3.445304 9.702363 10.690893 2.180747 2.182089 1.095673 5.936760 5.909672 7.921227 8.017964 10.410543 4.345369 4.353626 11.333289 11.390642 2.513829 2.513198 0.000000 C14H12ClIO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5066699999998 AuxInfo=1/0/N:17,15,16,11,12,9,13,8,14,4,5,7,6,10,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29IClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;;s6s7;s6;s1s7;s5;s5;s9s10;s2s7;s11;s12;s15s16;s4;s4;s8;s9;s13;s11;s12;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6152716 0.0937557 0.0820982 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 41705 LenC2= 7271 LenP2D= 23422. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.38D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1086.27546633700 -1086.33750939000 -0.062043053003 -1086.45511290794 -0.117603517940 -1086.44848540431 0.006627503626 -1086.47216331372 -0.023677909410 -1086.47631073361 -0.004147419886 -1086.47633151916 -0.000020785554 -1086.47635361652 -0.000022097362 -1086.47635427673 -0.000000660207 -1086.47635441173 -0.000000134998 -1086.47635442137 -0.000000009639 -1086.47635442361 -0.000000002241 -1086.47635442371 -0.000000000100 -1086.47635442369 0.000000000019 -1086.47635442 14 1.074009367645e+03 -4.771902116606e+03 1.497869477743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 939524096 MDV= 724999523 LenX= 724999523 LenY= 724957873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523599 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633185. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.88D-15 1.11D-09 XBig12= 5.16D+02 1.09D+01. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.88D-15 1.11D-09 XBig12= 1.03D+02 1.81D+00. 87 vectors produced by pass 2 Test12= 9.88D-15 1.11D-09 XBig12= 6.66D-01 2.05D-01. 87 vectors produced by pass 3 Test12= 9.88D-15 1.11D-09 XBig12= 5.16D-04 3.33D-03. 69 vectors produced by pass 4 Test12= 9.88D-15 1.11D-09 XBig12= 1.19D-07 3.67D-05. 12 vectors produced by pass 5 Test12= 9.88D-15 1.11D-09 XBig12= 8.33D-12 3.33D-07. 2 vectors produced by pass 6 Test12= 9.88D-15 1.11D-09 XBig12= 1.76D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.076 11.078 181.577 -6.862 12.665 82.811 484.992 32.794 357.843 -17.730 35.005 135.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.800S 2018-03-15T11:53:47.000+01:00 -100.69465 -18.80453 -9.98056 -9.97066 -9.96845 -9.96167 -9.94755 -9.93136 -9.92528 -9.92469 -9.91790 -9.91426 -9.91305 -9.91155 -9.91117 -9.90866 -9.17340 -6.99927 -6.98557 -6.98512 -0.98239 -0.80984 -0.78538 -0.77301 -0.72413 -0.70727 -0.69446 -0.67985 -0.64880 -0.62694 -0.62165 -0.56040 -0.55720 -0.54424 -0.52444 -0.49042 -0.47073 -0.44711 -0.43667 -0.42993 -0.42295 -0.41710 -0.40858 -0.39897 -0.39330 -0.38080 -0.37758 -0.36235 -0.35477 -0.33970 -0.32861 -0.32498 -0.31279 -0.30898 -0.30101 -0.29315 -0.26307 -0.25937 -0.24996 -0.24492 -0.24167 -0.23159 -0.22703 -0.20251 -0.07589 -0.05602 -0.04767 -0.04501 -0.04341 -0.03304 0.02511 0.04048 0.04343 0.04513 0.08038 0.08161 0.08708 0.09308 0.10628 0.11560 0.12809 0.13808 0.14057 0.14641 0.15147 0.15609 0.15733 0.16778 0.17586 0.18732 0.19480 0.20803 0.21623 0.22289 0.23172 0.24114 0.25059 0.25598 0.26602 0.27259 0.27661 0.28323 0.29402 0.29623 0.30105 0.32201 0.33273 0.33574 0.34086 0.35152 0.35414 0.35757 0.36078 0.36659 0.37374 0.37894 0.38460 0.38972 0.39120 0.39982 0.40010 0.40131 0.41384 0.42716 0.42892 0.43433 0.44008 0.44705 0.47302 0.47951 0.48266 0.49135 0.50767 0.52285 0.52509 0.58881 0.60040 0.60564 0.60853 0.61491 0.62340 0.64272 0.65376 0.66384 0.68300 0.70540 0.71251 0.73486 0.75246 0.75910 0.81053 0.84484 0.86468 0.87955 0.89077 0.90306 0.91139 0.91703 0.95547 0.96399 0.98354 0.99006 1.00553 1.02498 1.03144 1.04232 1.07090 1.07404 1.10381 1.12481 1.16005 1.16189 1.18948 1.22803 1.25986 1.26121 1.30401 1.31049 1.33947 1.44931 1.47535 1.79433 5.89585 5.91767 5.93493 8.70662 13.23906 22.26350 22.32701 22.50799 22.51368 22.54841 22.55076 22.58939 22.59849 22.64252 22.65468 22.67360 22.68775 22.76791 22.77376 41.55527 217.59621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 I Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.099492 -0.054741 -0.276636 -0.419068 0.431829 0.393903 0.566841 -0.500262 -0.360481 -0.534866 -0.425481 -0.378688 -0.134740 -0.732838 -0.222470 -0.218373 -0.238335 0.224003 0.223873 0.285020 0.259699 0.247155 0.228872 0.259713 0.294454 0.295069 0.228082 0.228613 0.230363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I Cl O C C C C C C C C C C C C C C 0.099492 -0.054741 -0.276636 0.028807 0.431829 0.393903 0.566841 -0.215242 -0.100782 -0.534866 -0.196608 -0.118975 0.112415 -0.143316 0.005612 0.010240 -0.007973 0.00000 6.51015720e-01 -1.12383286e+00 1.11731259e-01 2.99076204e+02 1.10775414e+01 1.81576689e+02 -6.86153860e+00 1.26647735e+01 8.28107311e+01 -3.1963 -1.6059 -0.0004 0.0018 0.0018 6.1863 9.5084 23.4291 42.4471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0274 23.3706 42.4291 48.5520 82.2810 105.6058 112.7997 124.5530 166.3792 202.0291 219.6308 260.6906 297.0795 304.0588 368.9881 400.9444 438.6600 454.9402 493.0711 538.2770 558.6593 559.8860 616.3303 635.0318 688.8313 700.4899 702.8218 740.5039 750.5893 801.5245 825.2067 854.5902 872.0090 902.6251 915.0088 927.3928 943.5354 978.5478 985.4011 990.0337 996.4285 1005.6627 1013.0702 1028.0427 1086.7778 1129.4367 1164.2332 1171.4689 1173.1409 1187.4979 1202.9738 1216.0429 1227.2858 1270.0209 1274.9936 1315.9234 1353.2085 1370.7431 1390.0311 1412.9314 1439.8721 1440.7611 1445.2631 1471.6020 1487.0897 1565.2929 1596.8082 1609.8454 1618.9569 2937.9029 3000.8000 3042.2822 3113.4646 3114.9394 3129.2314 3142.5233 3156.6834 3158.1299 3169.8234 3172.0516 3177.7800 4.0261 6.2200 4.7866 5.0527 4.3206 4.4382 14.9852 7.5671 9.8652 3.3274 4.0537 4.3452 7.2607 6.7120 5.9090 2.8223 2.9869 3.4105 3.9532 6.0545 3.6156 6.3904 6.4585 6.6752 3.1949 3.7215 2.8164 2.0180 3.1419 1.3951 3.9218 1.2510 1.4666 3.5936 1.5309 1.4154 1.4900 1.3888 6.3660 5.9840 1.3580 2.9298 2.0929 2.1513 1.5623 1.7764 1.0805 1.6815 1.0690 1.1121 1.2327 1.7313 1.8437 2.1641 1.2698 1.3665 1.9008 4.2841 4.1559 2.2795 1.6130 1.8505 2.4487 1.1449 2.2628 6.6015 6.2134 6.8549 6.0845 1.0577 1.1031 1.0566 1.1081 1.0877 1.0867 1.0925 1.0881 1.0963 1.0996 1.0910 1.0963 0.0002 0.0020 0.0051 0.0070 0.0172 0.0292 0.1123 0.0692 0.1609 0.0800 0.1152 0.1740 0.3776 0.3656 0.4740 0.2673 0.3386 0.4159 0.5663 1.0336 0.6649 1.1803 1.4455 1.5860 0.8932 1.0759 0.8197 0.6520 1.0429 0.5281 1.5735 0.5383 0.6571 1.7250 0.7552 0.7172 0.7816 0.7836 3.6420 3.4557 0.7944 1.7458 1.2656 1.3396 1.0872 1.3351 0.8629 1.3596 0.8668 0.9240 1.0511 1.5084 1.6362 2.0566 1.2162 1.3942 2.0508 4.7426 4.7312 2.6813 1.9703 2.2632 3.0136 1.4609 2.9482 9.5297 9.3344 10.4669 9.3961 5.3787 5.8524 5.7620 6.3289 6.2182 6.2697 6.3567 6.3884 6.4421 6.5098 6.4680 6.5225 0.4033 0.0508 0.5768 0.5579 1.2856 6.8142 0.5012 1.8078 0.9446 2.3306 4.8929 3.2388 3.9428 2.3598 1.1520 0.8585 6.5578 8.3425 7.3285 1.1164 4.6938 7.5985 0.4349 27.6389 1.1271 22.3091 59.1366 34.0459 48.0927 46.9454 4.9040 0.2092 9.9238 17.8480 1.2039 7.6247 15.9106 0.1588 107.7702 0.0622 0.2252 38.1063 16.0849 7.2540 6.6308 61.1708 0.0349 93.6932 1.5922 2.2962 2.2748 94.1759 12.2455 204.6714 27.7956 9.9762 9.1683 25.4652 19.9170 34.3285 78.1124 5.6641 98.5643 7.9413 13.2102 60.2239 0.6383 56.8630 4.1391 27.8054 28.2816 6.1301 2.2518 9.6091 0.5623 25.8164 6.6599 33.0282 11.7893 1.8723 11.6971 53 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 -0.01 0.01 0.09 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 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