Gaussian 09 GINC-KIMIK2065 CBGUSER 000093618 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2316.inp" -scrdir="/scratch/" chk=000093618.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000093618 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 8 10 29 5 8 21 5 6 15 16 17 18 7 19 20 22 23 24 9 10 11 12 13 25 14 26 14 27 28 1.2283 1.363 0.9726 1.4368 1.3904 1.0146 1.5252 1.5304 1.0971 1.0967 1.0953 1.0955 1.5207 1.0962 1.0958 1.0947 1.0945 1.0946 1.4857 1.3801 1.3809 1.395 1.3948 1.0853 1.3948 1.0867 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 8 5 5 5 6 6 15 3 3 3 4 4 17 4 4 4 7 7 19 6 6 6 22 22 23 1 1 3 8 8 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 8 21 21 6 15 16 15 16 16 4 17 18 17 18 18 7 19 20 19 20 20 22 23 24 23 24 24 3 9 9 10 11 11 9 12 12 13 25 25 14 26 26 14 27 27 13 28 28 109.0669 122.6972 116.6992 120.5192 112.5962 109.6595 108.6695 109.2893 109.4475 107.0215 112.4221 107.3818 109.1733 110.3929 109.5968 107.7408 111.4114 109.8228 110.3712 109.1128 108.7447 107.2745 110.9857 110.255 111.0179 108.0883 108.3204 108.0675 124.6093 119.241 116.1398 119.8394 118.0602 122.1003 121.9268 119.1193 118.9539 118.94 123.2382 117.7872 119.9994 120.8032 119.1973 120.0039 120.0326 119.9616 120.0024 120.01 119.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 29 29 8 8 8 21 21 21 5 5 21 21 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 1 1 3 3 8 8 11 11 8 8 10 10 2 2 9 9 9 9 25 25 10 10 26 26 11 11 27 27 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 14 14 14 14 9 12 4 17 18 4 17 18 1 9 1 9 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 22 23 24 22 23 24 22 23 24 10 11 10 11 2 12 2 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -179.9757 -0.0445 90.0076 -148.3809 -31.8366 -93.3223 28.2892 144.8334 -0.0106 -178.8498 -176.5571 4.6037 61.123 -58.7563 -177.2737 -60.7903 179.3304 60.8129 -177.4589 62.6618 -55.8556 177.5361 56.5249 -61.546 -60.3412 178.6477 60.5767 56.5619 -64.4493 177.4798 60.2758 -179.9881 -60.2572 -178.299 -58.5628 61.168 -61.5891 58.1471 177.8779 31.0334 -148.9121 -150.0615 29.993 -0.0191 -179.9504 179.9242 -0.0071 179.9427 2.131 -0.0015 -177.8132 -179.9157 0.0186 0.0176 179.9519 -0.0004 -179.5072 177.9309 -1.5759 -0.0196 179.8723 -179.955 -0.0631 0.0109 -179.881 179.5181 -0.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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= 6555 NPrTT= 33235 LenC2= 5987 LenP2D= 20013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.73D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00340 0.00414 0.00480 0.00511 0.00559 0.01542 0.01849 0.01933 0.02155 0.02157 0.02159 0.02160 0.02200 0.02236 0.02281 0.02305 0.03476 0.03587 0.04292 0.04724 0.04844 0.04880 0.05500 0.05539 0.05627 0.08361 0.08598 0.09834 0.12211 0.12379 0.12896 0.15260 0.15910 0.15997 0.16000 0.16000 0.16007 0.16018 0.16035 0.16218 0.21753 0.21879 0.21965 0.22043 0.22081 0.22400 0.23634 0.24397 0.24938 0.25335 0.28291 0.29432 0.30055 0.30577 0.33994 0.34044 0.34098 0.34145 0.34180 0.34237 0.34279 0.34295 0.34381 0.34905 0.35227 0.35271 0.35379 0.35593 0.40219 0.42527 0.43316 0.45263 0.46156 0.46752 0.47487 0.48732 0.50503 0.51631 0.52861 0.90533 RFO step: Lambda=-6.35664600D-09. 1 2 3 0.00924504 0.00003158 0.00000000 0.00001574 0.00000016 0.00000016 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 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 D66 D67 2.39408 2.64551 1.87019 2.78424 2.62738 1.92925 2.92445 2.92007 2.09265 2.09661 2.09289 2.08684 2.91809 2.09763 2.09675 2.09037 2.08904 2.09062 2.85983 2.68655 2.67780 2.67636 2.67060 2.07206 2.66777 2.07495 2.66996 2.06840 2.06999 1.93658 2.13041 2.08652 2.06537 1.99044 1.89706 1.88576 1.91803 1.90646 1.86151 1.98028 1.89558 1.85832 1.92169 1.91478 1.89028 1.96572 1.90747 1.91006 1.91182 1.90597 1.85978 1.93549 1.94724 1.93631 1.88278 1.87728 1.88202 2.14078 2.15394 1.98789 2.12271 2.09213 2.06632 2.04778 2.13155 2.10327 2.12052 2.07210 2.09002 2.09616 2.09185 2.09516 2.08294 2.09815 2.10204 2.09708 2.08644 2.09967 -3.08320 0.09495 1.72340 -2.41673 -0.38458 -1.46419 0.67886 2.71101 0.02258 -3.08362 -3.07354 0.10345 1.12012 -1.00846 -3.08722 -1.02627 3.12834 1.04958 -3.03989 1.11471 -0.96404 3.12934 1.00019 -1.03033 -1.01891 3.13512 1.10461 1.01764 -1.11151 3.14116 1.04268 -3.14124 -1.04239 -3.11382 -1.01455 1.08430 -1.08315 1.01611 3.11496 0.96658 -2.10558 -2.21072 1.00032 0.11492 -3.06260 -3.09512 0.01055 3.06289 -0.04315 -0.01149 -3.11753 3.10276 -0.03221 -0.00114 -3.13611 0.00289 -3.12701 3.10858 -0.02132 -0.00771 3.13574 3.12726 -0.01248 0.00684 -3.13663 3.13671 -0.00675 0.00001 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 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 0.00001 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 0.00001 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 -0.00008 -0.00001 0.00002 -0.00011 0.00011 0.00003 -0.00005 0.00011 0.00004 0.00000 0.00009 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00009 0.00006 -0.00007 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00047 -0.00027 -0.00020 0.00006 0.00032 -0.00014 -0.00011 -0.00016 0.00003 0.00017 0.00041 -0.00055 -0.00026 0.00040 -0.00018 0.00003 -0.00004 0.00011 0.00000 -0.00012 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00003 0.00001 0.00028 -0.00005 -0.00022 -0.00011 0.00011 0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00003 -0.00102 -0.00109 0.01057 0.01065 0.01035 0.01072 0.01080 0.01050 -0.00002 -0.00022 -0.00016 -0.00036 -0.00064 -0.00109 -0.00095 -0.00078 -0.00123 -0.00110 -0.00090 -0.00136 -0.00122 -0.00133 -0.00132 -0.00137 -0.00095 -0.00094 -0.00100 -0.00107 -0.00106 -0.00112 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00009 -0.00010 -0.00010 -0.00014 0.00088 0.00060 0.00109 0.00081 -0.00045 -0.00038 -0.00017 -0.00010 0.00040 0.00033 0.00013 0.00007 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00006 0.00003 0.00000 0.00013 0.00008 0.00013 0.00008 -0.00010 -0.00006 -0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00005 -0.00006 0.00007 -0.00002 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00016 0.00004 0.00020 0.00010 0.00009 0.00017 0.00007 0.00006 -0.00008 -0.00008 -0.00006 -0.00006 0.00021 0.00029 0.00030 0.00020 0.00028 0.00030 0.00018 0.00026 0.00028 -0.00024 -0.00022 -0.00019 -0.00024 -0.00021 -0.00019 -0.00024 -0.00021 -0.00019 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 -0.00009 -0.00008 -0.00010 -0.00011 0.00053 0.00048 0.00053 0.00048 -0.00015 -0.00004 -0.00011 0.00001 -0.00004 0.00001 -0.00008 -0.00003 0.00016 0.00009 0.00005 -0.00003 0.00010 0.00005 0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00006 -0.00005 -0.00006 0.00000 -0.00001 -0.00006 -0.00001 0.00000 -0.00009 0.00009 0.00003 -0.00008 0.00012 0.00003 0.00001 0.00010 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00008 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00041 -0.00024 -0.00016 0.00003 0.00033 -0.00012 -0.00009 -0.00018 0.00003 0.00015 0.00039 -0.00051 -0.00032 0.00047 -0.00020 0.00007 -0.00007 0.00013 -0.00003 -0.00011 0.00000 0.00007 -0.00008 -0.00001 -0.00001 0.00003 0.00000 0.00025 -0.00006 -0.00018 -0.00014 0.00014 0.00002 -0.00006 0.00008 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00087 -0.00105 0.01077 0.01075 0.01045 0.01089 0.01087 0.01057 -0.00010 -0.00030 -0.00022 -0.00042 -0.00043 -0.00080 -0.00065 -0.00058 -0.00095 -0.00080 -0.00072 -0.00109 -0.00094 -0.00157 -0.00153 -0.00157 -0.00119 -0.00115 -0.00119 -0.00131 -0.00128 -0.00131 -0.00004 -0.00005 -0.00011 -0.00010 -0.00012 -0.00018 -0.00018 -0.00019 -0.00025 0.00141 0.00109 0.00162 0.00129 -0.00060 -0.00042 -0.00028 -0.00010 0.00035 0.00034 0.00005 0.00003 0.00021 0.00014 0.00003 -0.00005 0.00007 -0.00001 0.00009 0.00001 0.00010 0.00007 0.00017 0.00015 -0.00015 -0.00012 -0.00007 -0.00004 2.39403 2.64551 1.87020 2.78415 2.62747 1.92928 2.92437 2.92019 2.09268 2.09662 2.09299 2.08682 2.91807 2.09763 2.09678 2.09036 2.08904 2.09062 2.85988 2.68659 2.67772 2.67635 2.67063 2.07205 2.66779 2.07494 2.66994 2.06840 2.06999 1.93658 2.13082 2.08627 2.06521 1.99047 1.89738 1.88565 1.91794 1.90628 1.86154 1.98043 1.89597 1.85781 1.92137 1.91525 1.89008 1.96579 1.90740 1.91019 1.91180 1.90586 1.85978 1.93556 1.94716 1.93631 1.88278 1.87731 1.88202 2.14102 2.15388 1.98771 2.12257 2.09227 2.06634 2.04772 2.13163 2.10326 2.12052 2.07208 2.09003 2.09615 2.09186 2.09515 2.08293 2.09814 2.10206 2.09709 2.08641 2.09969 -3.08407 0.09389 1.73418 -2.40598 -0.37413 -1.45330 0.68973 2.72157 0.02248 -3.08392 -3.07376 0.10303 1.11969 -1.00926 -3.08787 -1.02685 3.12738 1.04878 -3.04061 1.11362 -0.96498 3.12777 0.99866 -1.03190 -1.02011 3.13397 1.10342 1.01632 -1.11279 3.13985 1.04264 -3.14129 -1.04250 -3.11392 -1.01467 1.08412 -1.08333 1.01591 3.11470 0.96799 -2.10449 -2.20910 1.00161 0.11432 -3.06302 -3.09539 0.01045 3.06325 -0.04281 -0.01144 -3.11750 3.10298 -0.03208 -0.00111 -3.13616 0.00297 -3.12701 3.10867 -0.02131 -0.00761 3.13581 3.12743 -0.01233 0.00669 -3.13674 3.13665 -0.00679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.038036 0.009243 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -9.278132e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 8 10 29 5 8 21 5 6 15 16 17 18 7 19 20 22 23 24 9 10 11 12 13 25 14 26 14 27 28 1.2669 1.3999 0.9897 1.4734 1.3903 1.0209 1.5476 1.5452 1.1074 1.1095 1.1075 1.1043 1.5442 1.11 1.1096 1.1062 1.1055 1.1063 1.5134 1.4217 1.417 1.4163 1.4132 1.0965 1.4117 1.098 1.4129 1.0945 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 8 5 5 5 6 6 15 3 3 3 4 4 17 4 4 4 7 7 19 6 6 6 22 22 23 1 1 3 8 8 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 8 21 21 6 15 16 15 16 16 4 17 18 17 18 18 7 19 20 19 20 20 22 23 24 23 24 24 3 9 9 10 11 11 9 12 12 13 25 25 14 26 26 14 27 27 13 28 28 110.9579 122.0636 119.5487 118.3369 114.0437 108.6935 108.0463 109.8948 109.2321 106.6566 113.4619 108.6088 106.4738 110.1049 109.709 108.3051 112.6277 109.29 109.4385 109.5395 109.204 106.5576 110.8954 111.5686 110.9427 107.8755 107.5604 107.8316 122.6576 123.4117 113.8976 121.6223 119.8704 118.3913 117.3291 122.1287 120.5087 121.497 118.7226 119.7492 120.1012 119.8541 120.0436 119.3435 120.2153 120.4377 120.1538 119.544 120.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 29 29 8 8 8 21 21 21 5 5 21 21 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 1 1 3 3 8 8 11 11 8 8 10 10 2 2 9 9 9 9 25 25 10 10 26 26 11 11 27 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 14 14 14 9 12 4 17 18 4 17 18 1 9 1 9 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 22 23 24 22 23 24 22 23 24 10 11 10 11 2 12 2 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -176.6544 5.44 98.7437 -138.4684 -22.0348 -83.8922 38.8957 155.3292 1.2937 -176.6782 -176.101 5.927 64.1783 -57.7805 -176.8846 -58.8007 179.2405 60.1364 -174.1728 63.8684 -55.2357 179.2979 57.3067 -59.0334 -58.3795 179.6293 63.2892 58.3063 -63.6849 179.975 59.7414 -179.9798 -59.7245 -178.4085 -58.1297 62.1256 -62.0602 58.2186 178.4739 55.3808 -120.6407 -126.6647 57.3138 6.5846 -175.4741 -177.3371 0.6043 175.4909 -2.4724 -0.6582 -178.6216 177.7752 -1.8457 -0.0651 -179.6861 0.1658 -179.1643 178.1086 -1.2216 -0.4416 179.6649 179.1786 -0.7149 0.3918 -179.7155 179.7204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649646 0.000000 2.319851 4.132325 0.000000 3.544457 6.056754 2.462120 0.000000 2.870989 5.138020 1.436767 1.525154 0.000000 4.583120 6.859112 3.004961 1.530383 2.542012 0.000000 5.644840 8.004563 4.418356 2.520682 3.886844 1.520713 0.000000 1.228269 2.843189 1.390373 3.320800 2.481065 4.034895 5.267206 0.000000 2.344923 2.398340 2.441406 4.575698 3.797838 4.952525 6.149175 1.485676 0.000000 2.840592 1.363024 3.651901 5.767276 4.912144 6.283960 7.446967 2.480375 1.380083 0.000000 3.514569 3.667280 2.821117 4.820225 4.230814 4.757364 5.902193 2.458525 1.380927 2.416006 0.000000 4.211413 2.377931 4.791105 6.954111 6.141847 7.277656 8.402870 3.755936 2.390564 1.395030 2.789718 0.000000 4.692282 4.152653 4.192408 6.191215 5.611749 6.008961 7.070031 3.741405 2.390954 2.789739 1.394839 2.415865 0.000000 4.970828 3.653442 5.007390 7.133915 6.434476 7.160472 8.238319 4.246084 2.760526 2.416060 2.415914 1.394804 1.394763 0.000000 3.102222 5.675129 2.730711 1.097086 2.157670 2.157527 2.760109 3.134293 4.364651 5.456721 4.727916 6.652366 6.068718 6.912211 0.000000 4.286301 6.868268 3.387812 1.096650 2.144654 2.159228 2.732395 4.239991 5.579719 6.712569 5.894770 7.950041 7.272612 8.192511 1.763695 0.000000 3.829384 5.857975 2.050399 2.165612 1.095271 2.787425 4.183441 3.296957 4.453213 5.576701 4.727351 6.732254 6.047371 6.932389 3.069559 2.500323 0.000000 2.574276 4.878293 2.073205 2.155661 1.095464 3.482480 4.671186 2.621637 4.065709 4.950533 4.798549 6.280756 6.161538 6.795225 2.491514 2.444313 1.769424 0.000000 5.233061 7.406038 3.326291 2.163679 2.763168 1.096196 2.146127 4.570340 5.453515 6.801828 5.177486 7.764568 6.389789 7.587453 3.065763 2.520569 2.557912 3.754160 0.000000 4.345106 6.353188 2.708948 2.170332 2.810485 1.095790 2.141101 3.611089 4.249115 5.609054 3.848093 6.473321 5.024892 6.228686 2.500909 3.071085 3.159722 3.813497 1.765161 0.000000 3.213493 4.603489 1.014565 3.013264 2.098462 3.085831 4.554215 2.096470 2.602523 3.880568 2.519759 4.806190 3.793376 4.771223 3.444698 3.945589 2.274462 2.915265 3.183012 2.604639 0.000000 5.424292 7.766797 4.615611 2.781846 4.214512 2.168742 1.094735 5.197068 6.037366 7.254076 5.865157 8.197659 6.998442 8.085620 2.569765 3.084784 4.748934 4.875858 3.065062 2.498407 4.888723 0.000000 6.469498 8.680579 5.056876 3.471841 4.693376 2.159401 1.094523 5.951949 6.653471 7.985742 6.187691 8.816362 7.227908 8.483000 3.759553 3.740285 4.862417 5.579845 2.473637 2.465155 4.995969 1.772138 0.000000 6.169074 8.660242 5.010235 2.782124 4.189317 2.169036 1.094591 5.913376 6.947180 8.221412 6.819256 9.261127 8.042220 9.181978 3.130304 2.540449 4.375321 4.837043 2.501820 3.061373 5.225529 1.774793 1.771788 0.000000 3.835459 4.569172 2.564998 4.235900 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1.915698 4.331672 2.378536 4.555197 3.767936 6.619886 7.833267 6.798030 5.817778 8.358573 7.271354 5.495663 8.673288 9.599204 9.614337 5.314037 2.198044 5.622093 4.467113 0.000000 1.3052730 0.3462105 0.2917775 -9.91876 -9.91271 -9.91191 -9.91046 -9.90998 -9.90309 -9.88552 -9.88113 -9.87477 -0.99322 -0.95081 -0.84294 -0.79571 -0.72191 -0.70328 -0.68552 -0.65504 -0.59147 -0.58215 -0.55816 -0.53612 -0.51385 -0.50597 -0.47761 -0.44031 -0.43182 -0.41562 -0.40667 -0.39782 -0.38885 -0.37726 -0.37193 -0.35695 -0.33889 -0.33659 -0.32749 -0.32192 -0.31535 -0.30181 -0.30108 -0.29588 -0.28309 -0.27808 -0.23778 -0.20414 -0.20239 -0.18546 -0.05716 -0.03228 0.02197 0.03978 0.05424 0.08707 0.09565 0.10797 0.11680 0.12536 0.13240 0.13439 0.14218 0.14601 0.15356 0.16734 0.17842 0.18166 0.18483 0.19010 0.19898 0.20641 0.21892 0.22471 0.23198 0.24073 0.25200 0.26261 0.26636 0.27194 0.27620 0.28682 0.28772 0.29758 0.30525 0.31712 0.32460 0.33090 0.34179 0.35790 0.36293 0.36560 0.37675 0.37954 0.39136 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-0.01227 0.00055 0.00682 0.03948 -0.04662 -0.04380 0.00065 -0.00449 -0.00746 -0.07040 -0.02266 -0.00546 -0.01054 -0.00193 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13245 0.85923 0.97148 0.84636 1.29151 1.05679 1.05714 0.42861 0.24817 0.32574 1.13227 0.85942 0.95263 0.88347 1.11488 1.06276 1.29737 0.28349 0.28581 0.49952 1.15912 0.83118 0.82311 0.69043 0.99170 1.04470 1.09440 0.15782 0.26252 0.31578 1.17427 0.81422 0.72915 0.58747 0.90084 0.87229 0.90348 0.12394 0.07585 0.15773 1.17424 0.81425 0.73291 0.61587 0.80469 0.93573 0.92696 0.05767 0.19607 0.16902 1.17426 0.81428 0.72715 0.58168 0.89984 0.87761 0.89801 0.14498 0.10334 0.14170 1.17422 0.81434 0.72674 0.67210 0.90005 0.92037 0.90270 0.17863 0.21763 0.18457 1.17444 0.81398 0.79035 0.20938 0.88063 0.85205 0.79780 0.11620 0.09974 0.11009 1.17420 0.81382 0.75307 0.41404 0.91062 0.93262 0.82902 -0.08056 -0.14820 0.23529 1.17434 0.81383 0.77589 0.28122 0.97974 0.78965 0.81075 -0.03419 0.02907 0.17286 1.17433 0.81398 0.75224 0.53184 0.94592 0.92985 0.76726 0.17098 0.02520 0.24491 1.17428 0.81410 0.74715 0.52018 0.91793 0.92821 0.81328 0.12165 0.11504 0.27686 1.17434 0.81414 0.75107 0.51376 0.91402 0.94167 0.78182 -0.02821 0.16982 0.24341 1.17439 0.81412 0.75875 0.49569 0.94136 0.92236 0.75619 0.09877 0.02018 0.22706 0.51560 0.25108 0.51769 0.28482 0.52056 0.27382 0.51411 0.22866 0.51995 0.28867 0.51981 0.27503 0.50077 0.19243 0.51482 0.26792 0.51618 0.26864 0.51527 0.27409 0.52094 0.24068 0.51845 0.25886 0.52046 0.24591 0.51984 0.24574 0.49508 0.15174 1.2129 3.0195 -2.0254 3.8328 -62.9731 -85.8021 -85.6438 -3.0771 4.7752 1.0132 15.1666 -7.6624 -7.5041 -3.0771 4.7752 1.0132 111.4484 10.8306 -3.2367 31.2658 -31.5266 4.0195 3.3862 -5.1544 -7.9380 -4.5651 -3570.9139 -913.2569 -246.6003 -18.9251 87.0049 26.0632 -3.8399 20.5519 -7.8142 -721.1041 -721.7935 -211.0335 -21.7402 15.6583 -1.3612 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 0 178.12319999999994 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050732 0.000000 2.332185 3.901755 0.000000 3.703440 6.222755 2.526123 0.000000 2.862046 4.991328 1.473358 1.547552 0.000000 4.842614 7.004263 3.129663 1.545234 2.594471 0.000000 5.961321 8.338042 4.548778 2.570669 3.966046 1.544185 0.000000 1.266895 2.861907 1.390349 3.450703 2.505747 4.255786 5.513595 0.000000 2.450870 2.410066 2.434764 4.673018 3.831735 5.139546 6.350403 1.513358 0.000000 3.141558 1.399946 3.589255 5.950536 4.924685 6.496605 7.753269 2.562711 1.421660 0.000000 3.529877 3.700769 3.029862 4.902884 4.422835 4.992483 6.021537 2.536592 1.417031 2.438213 0.000000 4.475467 2.464663 4.791448 7.131511 6.201443 7.497682 8.686599 3.859233 2.463997 1.416271 2.814597 0.000000 4.759722 4.230541 4.389579 6.281480 5.810930 6.235726 7.177885 3.845764 2.469347 2.831764 1.413220 2.448072 0.000000 5.136591 3.744467 5.112555 7.270462 6.572163 7.385761 8.435333 4.356993 2.846026 2.450363 2.439339 1.411723 1.412881 0.000000 3.337770 6.103911 2.766532 1.107385 2.172497 2.186012 2.809043 3.279762 4.455790 5.755961 4.622504 6.898891 5.983207 6.992765 0.000000 4.372137 6.999928 3.451957 1.109476 2.165559 2.179017 2.798939 4.333468 5.662518 6.876472 5.986679 8.116425 7.375138 8.330582 1.778080 0.000000 3.770521 5.451905 2.106839 2.190843 1.107511 2.837345 4.270316 3.304549 4.489614 5.472485 5.079224 6.718726 6.402646 7.116817 3.094602 2.527804 0.000000 2.424053 4.771152 2.076792 2.183368 1.104309 3.535844 4.750692 2.563219 4.048926 4.962732 4.889147 6.332351 6.275814 6.887827 2.504048 2.463160 1.792856 0.000000 5.435555 7.347934 3.474428 2.180172 2.821264 1.110020 2.182480 4.774420 5.650801 6.927093 5.582408 7.936101 6.790594 7.877011 3.098759 2.531493 2.611580 3.811970 0.000000 4.656116 6.513157 2.805777 2.181745 2.836807 1.109551 2.177788 3.855028 4.450691 5.827373 4.090808 6.695258 5.249779 6.452191 2.539639 3.095546 3.173089 3.849822 1.779106 0.000000 3.225495 4.177509 1.020913 3.042908 2.167176 3.155712 4.613653 2.079137 2.537457 3.667640 2.817404 4.678341 4.047713 4.832578 3.413847 4.013690 2.422701 2.977177 3.334864 2.591315 0.000000 5.781820 8.284757 4.718348 2.834443 4.285670 2.196952 1.106177 5.443028 6.219870 7.634200 5.813177 8.520856 6.930650 8.213916 2.620917 3.160586 4.829360 4.948526 3.107981 2.541284 4.890209 0.000000 6.827548 8.995293 5.218132 3.535723 4.791512 2.204917 1.105475 6.239369 6.903824 8.306085 6.400850 9.125704 7.427266 8.739075 3.826187 3.815334 4.966335 5.677374 2.531094 2.526234 5.085346 1.787850 0.000000 6.431823 8.962838 5.149523 2.835091 4.279205 2.197650 1.106308 6.134709 7.134794 8.510455 6.950737 9.534175 8.166804 9.381918 3.168197 2.609634 4.483560 4.922881 2.547806 3.105001 5.327173 1.784937 1.787458 0.000000 3.703543 4.575604 2.851814 4.227962 4.063792 4.132182 5.029753 2.720820 2.168788 3.428916 1.096488 3.910821 2.176532 3.433298 3.921643 5.330734 4.757515 4.676446 4.812930 3.184201 2.621337 4.788229 5.370143 6.002028 0.000000 5.223528 2.717623 5.709464 8.098975 7.077339 8.525360 9.747902 4.741363 3.456430 2.181669 3.912575 1.098015 3.442864 2.179618 7.881721 9.047772 7.544732 7.119309 8.923616 7.749119 5.619705 9.593858 10.200346 10.572777 5.008829 0.000000 5.642517 5.324945 5.099140 6.726384 6.456847 6.467936 7.239530 4.714708 3.457399 3.926275 2.179937 3.442138 1.094549 2.182007 6.406156 7.832519 7.037295 7.023287 7.045279 5.416160 4.668922 6.947586 7.351039 8.287161 2.508224 4.349989 0.000000 6.206615 4.631931 6.185373 8.316521 7.649377 8.353163 9.350676 5.452021 3.941376 3.439729 3.436222 2.172066 2.181257 1.095391 8.026906 9.387903 8.169572 7.982222 8.834404 7.377488 5.849987 9.107756 9.584336 10.330609 4.344094 2.501613 2.520079 0.000000 3.959350 0.989664 4.879550 7.210948 5.962977 7.983612 9.318486 3.843913 3.251391 1.982525 4.417791 2.524172 4.697250 3.926259 7.080576 7.975766 6.381025 5.708350 8.309511 7.467703 5.100902 9.252854 9.959951 9.951830 5.376481 2.351377 5.777725 4.640837 0.000000 1.2434825 0.3307691 0.2750947 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 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= 6555 NPrTT= 33235 LenC2= 5936 LenP2D= 19757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.194041726747 -632.157894876200 0.036146850547 -632.385301276579 -0.227406400379 -632.418243173092 -0.032941896513 -632.534302985543 -0.116059812451 -632.538327003327 -0.004024017784 -632.539331859734 -0.001004856407 -632.539465327494 -0.000133467761 -632.539471565057 -0.000006237562 -632.539420490220 0.000051074836 -632.539420148062 0.000000342158 -632.539420710148 -0.000000562086 -632.539420747091 -0.000000036942 -632.539420780724 -0.000000033634 -632.539420782063 -0.000000001339 -632.539420782135 -0.000000000073 -632.539420782171 -0.000000000035 -632.539420782 17 6.304262038107e+02 -3.217246464476e+03 1.083501322679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77185260e-01 1.18796319e+00 -7.96843216e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021078153 -0.050311239 0.027137288 -0.014493059 -0.021730250 -0.001155750 0.015039571 0.003729426 -0.002392075 -0.001610479 0.003149415 -0.000548594 -0.008842618 -0.009737042 0.000225003 -0.002109917 -0.003504493 0.002083066 -0.002495843 0.005500315 0.001096265 0.006308462 0.032367715 -0.017678698 -0.042581048 -0.010587616 -0.011537920 0.023869191 0.003384689 0.004992954 0.012636590 0.024291284 -0.001327452 0.012408301 0.009246747 0.000449932 -0.002095318 0.018134968 -0.001922918 0.009487004 0.003475530 0.000043160 0.002810233 -0.002659997 0.005048616 -0.007014575 -0.003881323 -0.000183349 -0.005306371 -0.000175679 -0.006788213 0.002356859 -0.006305993 0.000965253 -0.001707931 0.001496458 -0.008774947 0.007640959 0.002955863 -0.000079774 0.005246371 0.002299004 -0.001288766 0.001264170 -0.001249009 0.006858396 -0.003317179 0.007311532 0.001399539 -0.006475704 -0.003449681 0.000126583 -0.007279888 -0.001207905 0.000247456 0.006660243 -0.004635349 0.001183134 0.000125300 0.006365281 -0.000456073 0.005484012 0.003137048 0.000225856 0.015070816 -0.007409698 0.002052029 0.050311239 0.011471562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.557183679759 -632.557678062149 -0.000494382390 -632.557668004141 0.000010058008 -632.557680259519 -0.000012255378 -632.557719419717 -0.000039160197 -632.557719424925 -0.000000005208 -632.557719678813 -0.000000253888 -632.557719710346 -0.000000031533 -632.557719737568 -0.000000027221 -632.557719740579 -0.000000003012 -632.557719740632 -0.000000000052 -632.557719740652 -0.000000000020 -632.557719741 12 6.293821047347e+02 -3.177816971216e+03 1.064410555657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.795560 -18.721320 -14.018761 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1.106279 1.239904 1.229373 1.990793 1.743474 2.311519 1.589830 1.608007 2.048568 1.496636 1.255752 1.351871 1.370273 1.465545 1.226835 1.097445 1.150537 1.061188 1.217903 1.343604 1.381604 1.445807 1.246348 2.041088 0.887111 1.248509 1.573911 0.961689 1.241766 1.482650 1.277108 1.232798 1.342263 1.379015 1.419161 1.453879 1.476766 1.345736 1.518008 1.531866 1.422085 1.659447 1.461840 1.401167 1.546310 1.536382 1.886447 1.917636 1.501232 1.623566 2.014134 1.945758 2.066495 1.952934 1.721726 1.971335 2.389510 2.338931 2.073524 1.898003 2.306760 2.193183 2.118749 1.993912 2.255213 2.399535 2.220952 2.177911 2.792699 2.353929 2.080017 2.273361 2.464265 2.465864 2.448879 2.551184 2.636693 2.285540 2.653275 2.860658 2.828147 2.936243 2.851245 2.859551 3.037841 2.939942 2.982044 2.946726 2.886405 2.990556 2.968289 2.641183 2.611871 2.664351 2.592720 2.665736 2.836617 2.623515 2.825003 2.724618 2.648341 2.752599 2.625122 3.017489 2.681968 2.931060 3.113245 3.083758 5.027890 5.182899 57.409947 57.414650 57.407822 57.405573 57.399255 57.404938 57.389482 57.390340 57.376268 57.394763 57.382689 80.074633 105.846172 105.844183 6.293821047347D+02 PT2137.600S 2017-06-30T04:36:37.000+02:00 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.217477 -0.371614 -0.370760 -0.339245 -0.427412 -0.362849 -0.691338 0.155337 0.166072 0.206827 -0.356517 -0.428687 -0.275834 -0.208885 0.233319 0.197495 0.205621 0.257230 0.191381 0.205155 0.306800 0.217265 0.215184 0.210639 0.238376 0.222690 0.233629 0.234422 0.353178 0.00000 -9.92609 -9.92117 -9.91856 -9.91776 -9.91716 -9.90984 -9.89468 -9.89110 -9.88315 -0.97660 -0.93401 -0.83493 -0.78353 -0.71785 -0.69705 -0.67955 -0.65327 -0.59002 -0.57501 -0.55796 -0.53247 -0.50956 -0.50142 -0.47527 -0.43600 -0.42818 -0.41341 -0.39835 -0.39440 -0.38566 -0.37247 -0.36369 -0.35545 -0.34175 -0.33526 -0.32735 -0.32189 -0.31511 -0.30460 -0.29885 -0.29325 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41.51648 41.57438 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 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 -18.79556 -18.72132 -14.01876 -9.99373 -9.97833 -9.92609 -9.92117 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13253 0.85917 0.97446 0.86285 1.27989 1.03597 1.05743 0.44153 0.27341 0.32903 1.13231 0.85942 0.95089 0.89776 1.11030 1.04834 1.29429 0.30876 0.29797 0.50625 1.15919 0.83116 0.82737 0.69907 0.97935 1.05584 1.06770 0.14555 0.30883 0.29158 1.17432 0.81426 0.72754 0.60412 0.88924 0.86798 0.89593 0.11310 0.07892 0.16541 1.17431 0.81427 0.73133 0.63720 0.78538 0.91520 0.93473 0.04972 0.15930 0.18998 1.17431 0.81431 0.72549 0.59912 0.88883 0.87069 0.89000 0.13827 0.09353 0.15446 1.17426 0.81437 0.72510 0.68619 0.89105 0.90830 0.90037 0.17884 0.20868 0.19836 1.17452 0.81402 0.78768 0.26189 0.86713 0.83071 0.79258 0.10665 0.10543 0.10441 1.17430 0.81390 0.74975 0.45550 0.89342 0.90899 0.81805 -0.09781 -0.10427 0.22363 1.17446 0.81386 0.77324 0.36048 0.95724 0.76499 0.80253 -0.00483 0.03010 0.17795 1.17441 0.81403 0.75373 0.54412 0.93903 0.90231 0.76409 0.19733 0.02637 0.24053 1.17433 0.81415 0.74571 0.53017 0.90876 0.91175 0.81351 0.12752 0.08919 0.27428 1.17438 0.81419 0.75167 0.51791 0.90134 0.93071 0.78315 -0.02469 0.15863 0.24410 1.17443 0.81416 0.75823 0.51638 0.93304 0.90908 0.75596 0.08048 0.03356 0.22287 0.51170 0.26836 0.51205 0.29369 0.51429 0.27994 0.50771 0.23391 0.51392 0.29505 0.51454 0.29288 0.49570 0.19202 0.51046 0.27558 0.51124 0.27376 0.51049 0.27933 0.51507 0.23534 0.51288 0.26719 0.51536 0.25336 0.51546 0.25482 0.48449 0.15903 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.246270 -0.406301 -0.365653 -0.330821 -0.391419 -0.349031 -0.685529 0.154980 0.164548 0.149976 -0.355936 -0.389367 -0.251392 -0.198188 0.219945 0.194259 0.205773 0.258386 0.191033 0.192573 0.312281 0.213967 0.215000 0.210188 0.249592 0.219934 0.231279 0.229713 0.356482 0.00000 3.59313497e-01 1.15486692e+00 -1.04226259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9133 2.9354 -2.6492 4.0582 -61.6033 -85.7350 -87.5450 -2.2402 -0.3989 5.5372 16.6911 -7.4406 -9.2506 -2.2402 -0.3989 5.5372 106.7743 11.1213 -11.9387 30.3294 -31.9596 -17.1912 1.6058 -1.5633 -8.4720 5.6269 -3728.4419 -979.8340 -229.3760 -11.6186 -11.0244 37.4399 -13.7762 28.1639 -44.5973 -753.9788 -755.3856 -223.3313 9.8372 9.4888 1.0944 0 -632.5577197 8.417E-9 8.471E-6 12.4094605,-5.5318837,-6.8775768,-1.6655351,-0.2965492,4.1167782 C01 [X(C11H15N1O2)] 0.3593135 1.1548669 -1.0422626 @ -0.000006559 -0.000002018 0.000008804 -0.000003143 0.000003019 0.000021446 0.000017933 -0.000005359 -0.000018802 0.000011288 -0.000006883 -0.000003051 -0.000003517 -0.000000214 0.000024721 -0.000006829 0.000002858 -0.000003317 0.000002061 -0.000002503 -0.000008277 0.000008242 0.000003242 0.000003832 -0.000033390 0.000024534 0.000014830 0.000018015 -0.000013832 -0.000009898 0.000010611 -0.000012650 -0.000005930 -0.000003969 0.000005990 0.000003713 0.000003560 0.000006966 -0.000000054 -0.000000280 0.000003721 0.000003293 -0.000001302 0.000002166 -0.000002358 -0.000001566 -0.000002539 0.000001360 -0.000001650 -0.000005624 0.000001096 -0.000000648 -0.000007805 0.000000971 0.000001783 -0.000005331 -0.000007487 0.000001761 0.000000398 -0.000005963 -0.000004249 0.000003348 0.000004493 -0.000003847 0.000003702 -0.000009395 -0.000000295 -0.000000480 -0.000013613 -0.000002234 -0.000001015 -0.000008105 -0.000001495 0.000000455 -0.000000409 0.000001072 -0.000000898 0.000007346 -0.000004246 0.000003040 -0.000005086 0.000000048 0.000002293 -0.000002790 0.000002849 0.000001416 0.000008632 178.12319999999994 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000093618 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3091.inp" -scrdir="/scratch/" chk=000093618-Freq.chk nprocshared=4 mem=3GB #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 000093618 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000218 0.000056 0.097267 0.031928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.475458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.4665612793 170 396 170 52 52 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 0 178.12319999999994 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050732 0.000000 2.332185 3.901755 0.000000 3.703440 6.222755 2.526123 0.000000 2.862046 4.991328 1.473358 1.547553 0.000000 4.842614 7.004262 3.129663 1.545234 2.594471 0.000000 5.961320 8.338041 4.548778 2.570668 3.966047 1.544185 0.000000 1.266895 2.861907 1.390350 3.450703 2.505748 4.255786 5.513595 0.000000 2.450871 2.410065 2.434764 4.673018 3.831735 5.139546 6.350404 1.513358 0.000000 3.141558 1.399946 3.589255 5.950536 4.924684 6.496605 7.753269 2.562710 1.421659 0.000000 3.529878 3.700769 3.029862 4.902884 4.422836 4.992483 6.021537 2.536592 1.417032 2.438213 0.000000 4.475467 2.464664 4.791449 7.131512 6.201444 7.497682 8.686599 3.859234 2.463997 1.416271 2.814597 0.000000 4.759723 4.230541 4.389579 6.281480 5.810931 6.235725 7.177885 3.845764 2.469348 2.831764 1.413220 2.448072 0.000000 5.136592 3.744468 5.112556 7.270463 6.572163 7.385761 8.435333 4.356994 2.846026 2.450363 2.439340 1.411723 1.412881 0.000000 3.337769 6.103910 2.766532 1.107385 2.172497 2.186013 2.809043 3.279762 4.455790 5.755961 4.622503 6.898891 5.983207 6.992765 0.000000 4.372137 6.999927 3.451956 1.109475 2.165558 2.179017 2.798938 4.333468 5.662518 6.876471 5.986679 8.116425 7.375138 8.330582 1.778080 0.000000 3.770521 5.451905 2.106839 2.190844 1.107511 2.837345 4.270317 3.304549 4.489613 5.472484 5.079224 6.718726 6.402646 7.116817 3.094603 2.527804 0.000000 2.424053 4.771152 2.076792 2.183368 1.104309 3.535843 4.750691 2.563219 4.048926 4.962732 4.889147 6.332352 6.275814 6.887828 2.504048 2.463159 1.792855 0.000000 5.435555 7.347934 3.474428 2.180172 2.821265 1.110019 2.182479 4.774420 5.650801 6.927093 5.582408 7.936101 6.790594 7.877012 3.098760 2.531493 2.611581 3.811969 0.000000 4.656116 6.513157 2.805777 2.181746 2.836808 1.109551 2.177789 3.855029 4.450691 5.827372 4.090808 6.695258 5.249779 6.452191 2.539640 3.095546 3.173089 3.849822 1.779107 0.000000 3.225495 4.177508 1.020913 3.042909 2.167176 3.155712 4.613653 2.079138 2.537457 3.667639 2.817404 4.678341 4.047712 4.832578 3.413848 4.013690 2.422702 2.977178 3.334864 2.591315 0.000000 5.781820 8.284757 4.718348 2.834442 4.285670 2.196952 1.106177 5.443028 6.219870 7.634199 5.813176 8.520856 6.930650 8.213916 2.620916 3.160585 4.829360 4.948526 3.107980 2.541284 4.890208 0.000000 6.827548 8.995293 5.218132 3.535723 4.791512 2.204918 1.105475 6.239369 6.903824 8.306085 6.400850 9.125704 7.427266 8.739075 3.826187 3.815334 4.966335 5.677374 2.531094 2.526234 5.085346 1.787851 0.000000 6.431824 8.962839 5.149523 2.835092 4.279205 2.197651 1.106309 6.134710 7.134795 8.510455 6.950738 9.534175 8.166805 9.381919 3.168198 2.609634 4.483561 4.922881 2.547806 3.105002 5.327173 1.784938 1.787458 0.000000 3.703543 4.575603 2.851815 4.227963 4.063792 4.132182 5.029753 2.720821 2.168788 3.428916 1.096487 3.910820 2.176531 3.433298 3.921644 5.330734 4.757515 4.676447 4.812930 3.184201 2.621337 4.788229 5.370143 6.002029 0.000000 5.223529 2.717623 5.709464 8.098975 7.077339 8.525360 9.747902 4.741363 3.456429 2.181669 3.912575 1.098015 3.442864 2.179618 7.881721 9.047772 7.544732 7.119309 8.923616 7.749119 5.619705 9.593858 10.200346 10.572778 5.008829 0.000000 5.642517 5.324945 5.099140 6.726384 6.456846 6.467935 7.239530 4.714708 3.457399 3.926275 2.179936 3.442138 1.094548 2.182007 6.406155 7.832518 7.037295 7.023287 7.045278 5.416160 4.668921 6.947585 7.351039 8.287162 2.508223 4.349989 0.000000 6.206615 4.631931 6.185374 8.316521 7.649377 8.353163 9.350675 5.452021 3.941376 3.439730 3.436222 2.172065 2.181257 1.095391 8.026906 9.387903 8.169572 7.982222 8.834404 7.377488 5.849987 9.107756 9.584336 10.330609 4.344093 2.501613 2.520079 0.000000 3.959350 0.989663 4.879550 7.210948 5.962976 7.983611 9.318486 3.843912 3.251390 1.982525 4.417790 2.524173 4.697250 3.926259 7.080576 7.975765 6.381024 5.708350 8.309511 7.467703 5.100902 9.252853 9.959951 9.951830 5.376480 2.351377 5.777725 4.640837 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,6,4,13,14,11,12,5,9,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:29O1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s3;s8;s2s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2434824 0.3307691 0.2750947 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= 6555 NPrTT= 33235 LenC2= 5936 LenP2D= 19757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.232144261960 -632.123494433900 0.108649828060 -632.383650126281 -0.260155692381 -632.428183928082 -0.044533801801 -632.545626400151 -0.117442472070 -632.556442643699 -0.010816243548 -632.557475107924 -0.001032464225 -632.557663663522 -0.000188555597 -632.557677126207 -0.000013462685 -632.557710376631 -0.000033250424 -632.557709247999 0.000001128632 -632.557710730461 -0.000001482462 -632.557710743354 -0.000000012893 -632.557710780671 -0.000000037317 -632.557710783246 -0.000000002575 -632.557710783360 -0.000000000114 -632.557710783364 -0.000000000004 -632.557710783372 -0.000000000008 -632.557710783 18 6.293820604500e+02 -3.177816606636e+03 1.064410274124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148978. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.69D+02 8.82D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 8.88D+01 1.76D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 4.53D-01 6.90D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 1.78D-04 1.20D-03. 49 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 2.17D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 2.68D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 1.18D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.409 4.501 141.611 -0.929 -0.813 82.843 268.294 5.147 283.319 0.654 -14.578 149.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195S 2017-06-30T04:41:51.000+02:00 -18.79556 -18.72132 -14.01877 -9.99374 -9.97834 -9.92609 -9.92118 -9.91857 -9.91777 -9.91717 -9.90985 -9.89467 -9.89109 -9.88315 -0.97660 -0.93401 -0.83494 -0.78354 -0.71784 -0.69705 -0.67955 -0.65327 -0.59002 -0.57502 -0.55796 -0.53247 -0.50956 -0.50142 -0.47528 -0.43600 -0.42818 -0.41341 -0.39835 -0.39441 -0.38565 -0.37246 -0.36370 -0.35546 -0.34175 -0.33526 -0.32735 -0.32189 -0.31511 -0.30461 -0.29886 -0.29325 -0.28400 -0.28211 -0.23667 -0.20685 -0.20456 -0.19093 -0.05618 -0.03763 -0.00204 0.03063 0.05839 0.08333 0.08904 0.09327 0.10021 0.12172 0.12788 0.12830 0.13555 0.14000 0.14339 0.15923 0.16264 0.16764 0.17220 0.18304 0.19127 0.19827 0.20989 0.21565 0.21773 0.23230 0.24052 0.25493 0.26445 0.26662 0.26963 0.27548 0.28440 0.28972 0.29885 0.30555 0.31453 0.32949 0.33650 0.35082 0.35499 0.35640 0.36649 0.38036 0.38541 0.38663 0.39013 0.40417 0.41104 0.41898 0.42167 0.42987 0.44656 0.46001 0.46943 0.48292 0.49185 0.49861 0.50673 0.54570 0.55720 0.57819 0.60579 0.61811 0.63399 0.65489 0.67744 0.69592 0.72425 0.73247 0.74023 0.78133 0.80795 0.84426 0.85863 0.87092 0.88808 0.89390 0.92532 0.93162 0.94668 0.95045 0.99025 1.01191 1.02371 1.02860 1.06149 1.07553 1.08516 1.11003 1.12496 1.13516 1.13838 1.16772 1.18978 1.20129 1.22291 1.25828 1.26914 1.37718 1.43690 1.46043 1.71177 1.72909 22.27505 22.48917 22.51355 22.56499 22.57692 22.58846 22.64093 22.65111 22.66395 22.67241 22.77042 31.47892 41.51648 41.57438 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.246251 -0.406286 -0.365699 -0.330989 -0.391195 -0.349011 -0.685400 0.154974 0.164447 0.149995 -0.355825 -0.389358 -0.251436 -0.198173 0.219977 0.194262 0.205728 0.258344 0.191020 0.192559 0.312287 0.213932 0.214976 0.210155 0.249552 0.219932 0.231290 0.229713 0.356482 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 O O N C C C C C C C C C C C -0.246251 -0.049804 -0.053412 0.083249 0.072878 0.034568 -0.046337 0.154974 0.164447 0.149995 -0.106273 -0.169426 -0.020147 0.031540 0.00000 3.31689778e-01 1.04762918e+00 -1.15821546e+00 1.71408742e+02 4.50087418e+00 1.41611418e+02 -9.29369857e-01 -8.12972991e-01 8.28428516e+01 -8.7970 -0.0010 -0.0007 -0.0006 3.6254 9.5531 15.4792 36.2209 46.7030 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 15.1537 36.2132 46.6442 72.3204 92.5782 123.0772 166.1908 200.3162 224.8853 228.4992 283.5105 287.7085 335.7193 349.2271 380.0340 433.4428 482.8744 519.8598 530.5450 553.8499 568.4219 641.7426 699.6673 730.9148 754.7279 758.0033 759.7699 809.4198 841.4853 850.6260 856.1136 934.5353 943.0433 971.0937 975.2490 1026.6237 1039.4617 1059.6520 1085.9631 1117.7213 1133.2065 1152.4984 1154.8587 1172.5950 1226.4296 1249.3812 1250.8908 1269.4451 1287.8096 1289.5899 1311.6212 1349.1778 1367.5268 1388.7617 1390.5213 1427.5829 1446.6828 1459.6321 1472.6052 1475.4336 1476.7557 1486.7969 1492.2466 1590.6867 1608.5547 1614.5331 2958.2226 2973.9640 2977.1024 2991.4476 3003.0295 3043.3632 3069.7869 3071.5874 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