Gaussian 09 GINC-KIMIK2077 CBGUSER 000149263 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.0663 0 1 AuxInfo=1/0/N:5,7,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.1/rA:12O1N2N2C3C3C3C3C3HHHH/rB:;s1;;s4;s2s3s4;s5;s2s7;s4;s5;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8385.inp" -scrdir="/scratch/" chk=000149263.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 000149263 1 2 3 4 5 6 7 8 9 10 11 12 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 4 4 4 5 5 7 7 8 3 6 8 6 5 6 9 7 10 8 11 12 1.2861 1.3518 1.352 1.3736 1.3904 1.3856 1.0857 1.3906 1.0858 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 5 5 6 4 4 7 2 2 3 5 5 8 2 2 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 6 6 9 9 7 10 10 3 4 4 8 11 11 7 12 12 116.369 119.8668 117.9042 119.95 122.1457 119.7337 120.1486 120.1178 116.6744 124.0467 119.279 117.9128 121.0083 121.0789 124.0336 115.1752 120.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 1 1 6 6 9 9 5 5 9 9 4 4 10 10 5 5 11 11 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 8 8 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 4 7 12 2 4 7 10 7 10 2 3 2 3 8 11 8 11 2 12 2 12 179.9437 -0.0189 -0.0001 -179.9937 0.0462 -179.9893 -0.0177 179.983 -179.9843 0.0164 0.028 -179.9338 179.9938 0.032 0.0007 -179.9959 180.0 0.0034 0.0088 -179.9979 -179.9946 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1554 LenP2D= 6091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.82D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02041 0.02215 0.02229 0.02240 0.02243 0.02251 0.02277 0.02295 0.02314 0.14560 0.16000 0.16041 0.16110 0.18792 0.22083 0.23860 0.25394 0.27150 0.28267 0.35321 0.35356 0.35452 0.35585 0.43700 0.45243 0.47605 0.49079 0.53982 0.57647 0.71088 RFO step: Lambda=-4.02217794D-05 EMin= 2.04063316D-02 1 2 3 0.00238188 0.00000703 0.00000000 0.00000503 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.40924 2.58105 2.56361 2.79828 2.67186 2.67830 2.06850 2.66887 2.06808 2.69213 2.06891 2.07220 2.03557 2.01569 2.06331 2.14843 2.07145 2.06469 2.10769 2.11081 2.13559 2.17081 1.97679 2.07796 2.11667 2.08855 2.15403 2.02981 2.09935 -3.14144 0.00014 0.00003 -3.14158 0.00055 -3.14103 0.00013 -3.14148 -3.14158 0.00000 -0.00022 3.14136 3.14148 -0.00012 0.00002 3.14154 -3.14155 -0.00004 -0.00011 3.14150 3.14156 -0.00002 -0.00109 -0.00145 0.00094 0.00178 -0.00048 -0.00083 -0.00024 0.00002 -0.00004 -0.00146 -0.00024 -0.00024 0.00034 0.00098 -0.00019 -0.00046 0.00064 0.00027 -0.00005 -0.00021 -0.00122 0.00009 0.00113 -0.00010 -0.00008 0.00018 -0.00041 -0.00003 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00148 -0.00259 0.00033 0.00701 0.00003 -0.00089 -0.00014 -0.00019 -0.00021 -0.00035 -0.00016 -0.00008 -0.00079 -0.00178 -0.00119 0.00279 -0.00159 -0.00020 0.00027 -0.00007 -0.00071 0.00217 -0.00145 0.00040 0.00097 -0.00137 -0.00040 0.00155 -0.00116 0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00127 -0.00208 0.00167 0.00319 -0.00095 -0.00106 -0.00051 0.00031 0.00012 -0.00247 -0.00046 -0.00060 0.00145 0.00475 -0.00066 -0.00373 0.00439 0.00101 0.00000 -0.00101 -0.00445 -0.00028 0.00473 -0.00011 -0.00123 0.00134 -0.00141 -0.00150 0.00292 -0.00016 -0.00010 0.00000 0.00005 -0.00007 -0.00012 -0.00007 -0.00007 0.00004 0.00004 0.00014 0.00019 0.00003 0.00008 -0.00002 0.00004 -0.00002 0.00004 0.00005 0.00001 0.00000 -0.00005 -0.00275 -0.00467 0.00199 0.01019 -0.00092 -0.00195 -0.00064 0.00012 -0.00009 -0.00282 -0.00061 -0.00068 0.00067 0.00297 -0.00185 -0.00094 0.00279 0.00081 0.00027 -0.00108 -0.00516 0.00189 0.00328 0.00029 -0.00026 -0.00003 -0.00181 0.00005 0.00176 -0.00013 -0.00008 0.00000 0.00005 -0.00011 -0.00015 -0.00007 -0.00007 0.00005 0.00006 0.00012 0.00016 0.00000 0.00004 0.00000 0.00006 0.00000 0.00006 0.00003 -0.00001 -0.00002 -0.00007 2.40649 2.57638 2.56560 2.80847 2.67094 2.67635 2.06785 2.66898 2.06799 2.68931 2.06829 2.07152 2.03624 2.01866 2.06146 2.14749 2.07424 2.06549 2.10796 2.10973 2.13043 2.17269 1.98006 2.07826 2.11641 2.08851 2.15222 2.02986 2.10110 -3.14157 0.00006 0.00004 -3.14153 0.00045 -3.14118 0.00006 -3.14155 -3.14153 0.00005 -0.00011 3.14152 3.14148 -0.00008 0.00003 -3.14159 -3.14155 0.00002 -0.00008 3.14149 3.14153 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001782 0.000554 0.008552 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.688843e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 4 4 4 5 5 7 7 8 3 6 8 6 5 6 9 7 10 8 11 12 1.2749 1.3658 1.3566 1.4808 1.4139 1.4173 1.0946 1.4123 1.0944 1.4246 1.0948 1.0966 -DE/DX = -0.0011|-DE/DX = -0.0015|-DE/DX = 0.0009|-DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 6 1 5 5 6 4 4 7 2 2 3 5 5 8 2 2 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 6 6 9 9 7 10 10 3 4 4 8 11 11 7 12 12 116.6298 115.4905 118.219 123.0959 118.6852 118.2978 120.7618 120.9405 122.3606 124.378 113.2615 119.0586 121.2765 119.6649 123.4169 116.2994 120.2837 -DE/DX = 0.0003|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 8 8 6 6 1 1 6 6 9 9 5 5 9 9 4 4 10 10 5 5 11 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 6 6 8 8 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 4 7 12 2 4 7 10 7 10 2 3 2 3 8 11 8 11 2 12 2 -179.9915 0.0079 0.0019 -179.9991 0.0317 -179.9677 0.0075 -179.9935 -179.9992 -0.0003 -0.0127 179.9867 179.9937 -0.0069 0.0012 -180.0031 -179.9977 -0.0021 -0.0063 179.9947 179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.0663 AuxInfo=1/0/N:5,7,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.1/rA:12O1N2N2C3C3C3C3C3HHHH/rB:;s1;;s4;s2s3s4;s5;s2s7;s4;s5;s7;s8;/rC:;;;;;;;;;;;; 0.000000 2.622585 0.000000 1.286097 2.319806 0.000000 3.556083 2.417573 2.380832 0.000000 4.680476 2.795246 3.636403 1.390395 0.000000 2.302259 1.351829 1.373627 1.385590 2.378289 0.000000 4.860744 2.417493 4.102053 2.405136 1.390556 2.728570 0.000000 3.973834 1.351987 3.542185 2.728796 2.378464 2.297568 1.385508 0.000000 3.931941 3.399695 2.649766 1.085690 2.149228 2.167812 3.389700 3.814447 0.000000 5.653342 3.881046 4.526050 2.151424 1.085800 3.370212 2.151243 3.370138 2.477757 0.000000 5.913085 3.390699 5.185497 3.395016 2.159074 3.812208 1.083952 2.155255 4.295539 2.493820 0.000000 4.565621 2.062304 4.380351 3.813044 3.374478 3.261423 2.153125 1.085000 4.898520 4.286139 2.500490 0.000000 5.4901604 1.6950190 1.2951558 -9.95505 -9.95321 -9.95218 -1.03435 -0.91326 -0.77787 -0.77483 -0.68062 -0.61245 -0.56822 -0.49638 -0.48018 -0.44446 -0.42565 -0.42508 -0.39460 -0.36887 -0.36645 -0.32368 -0.29585 -0.28027 -0.23512 -0.16620 -0.15902 -0.08809 -0.04558 0.07090 0.08438 0.10427 0.10860 0.13078 0.15404 0.15917 0.19900 0.21007 0.23430 0.23581 0.25624 0.29486 0.30650 0.30990 0.32366 0.32993 0.35584 0.37210 0.37412 0.38043 0.40175 0.41634 0.45606 0.46521 0.53041 0.53568 0.55099 0.56679 0.59667 0.60148 0.61157 0.62657 0.65768 0.70596 0.73463 0.78593 0.86025 0.88716 0.89658 0.91161 0.94246 1.07298 1.14579 1.23017 1.30336 1.37580 1.46973 1.60432 22.25573 22.45051 22.51920 22.60536 22.70525 31.42888 31.51421 41.45963 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 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 -18.80446 -14.08476 -14.02900 -9.98240 -9.96610 -9.95505 -9.95321 -9.95218 -1.03435 -0.91326 -0.77787 -0.77483 -0.68062 -0.61245 -0.56822 -0.49638 -0.48018 -0.44446 -0.42565 -0.42508 -0.39460 -0.36887 -0.36645 -0.32368 -0.29585 -0.28027 -0.23512 -0.16620 -0.15902 -0.08809 -0.04558 0.07090 0.08438 0.10427 0.10860 0.13078 0.15404 0.15917 0.19900 0.21007 0.23430 0.23581 0.25624 0.29486 0.30650 0.30990 0.32366 0.32993 0.35584 0.37210 0.37412 0.38043 0.40175 0.41634 0.45606 0.46521 0.53041 0.53568 0.55099 0.56679 0.59667 0.60148 0.61157 0.62657 0.65768 0.70596 0.73463 0.78593 0.86025 0.88716 0.89658 0.91161 0.94246 1.07298 1.14579 1.23017 1.30336 1.37580 1.46973 1.60432 22.25573 22.45051 22.51920 22.60536 22.70525 31.42888 31.51421 41.45963 0.58054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10046 0.03140 -0.00935 0.05240 0.04601 -0.00832 0.03320 0.02200 -0.02357 0.04399 -0.03793 0.00077 -0.00479 0.01351 -0.00003 -0.00906 0.00000 0.00000 -0.00537 -0.00443 0.00000 -0.00001 -0.00001 0.00000 -0.00913 0.00625 0.01704 -0.00530 0.04803 -0.00127 -0.00502 -0.02810 -0.00012 0.02083 0.00358 0.00000 0.00004 0.00913 0.00744 0.00885 0.00240 0.00000 -0.00431 0.00002 0.01725 0.00631 0.00442 -0.00694 0.00568 -0.00009 -0.02823 -0.00545 0.00318 0.00206 -0.00001 -0.00384 -0.00234 0.00000 -0.00364 0.01053 0.00485 0.00017 -0.00842 0.00023 -0.00614 -0.01001 -0.00228 -0.02399 0.01406 0.01830 -0.00818 0.14656 -0.00218 -0.00067 0.00001 0.00067 0.00022 -0.00816 0.00202 -1.73057 0.45935 0.00004 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.13347 0.04181 -0.01256 0.06991 0.06146 -0.01126 0.04437 0.02930 -0.03162 0.05891 -0.05070 0.00104 -0.00644 0.01814 -0.00004 -0.01191 0.00000 0.00000 -0.00730 -0.00639 0.00000 -0.00001 -0.00001 0.00000 -0.01275 0.00820 0.02278 -0.00748 0.06465 -0.00217 -0.00646 -0.03730 -0.00016 0.02774 0.00489 0.00000 0.00005 0.01159 0.01098 0.01279 0.00325 0.00000 -0.00612 0.00002 0.02444 0.00906 0.00596 -0.00842 0.00601 -0.00011 -0.03770 -0.00740 0.00401 0.00170 -0.00001 -0.00670 -0.00340 -0.00001 -0.00477 0.01599 0.00757 0.00102 -0.01346 0.00175 -0.01095 -0.01654 -0.00361 -0.03960 0.02294 0.03006 -0.01316 0.24496 0.00040 0.00013 0.00000 -0.00014 -0.00005 0.00571 -0.00144 1.88504 0.00852 -0.00013 -0.00001 -0.00007 -0.00021 -0.00019 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4.606007 2.186222 1.094379 3.432550 2.186686 3.447030 2.571434 0.000000 6.038631 3.421282 5.325164 3.432598 2.190598 3.847236 1.094818 2.184493 4.377595 2.543372 0.000000 4.759138 2.088304 4.578286 3.870886 3.442851 3.298927 2.192606 1.096562 4.962041 4.362844 2.519446 0.000000 5.2723926 1.6142278 1.2358519 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 6038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.02D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -376.977008231415 -377.001493917668 -0.024485686253 -377.011744609428 -0.010250691760 -376.400716516659 0.611028092770 -376.995598830729 -0.594882314071 -376.766343030221 0.229255800509 -377.064491376904 -0.298148346684 -377.067823923639 -0.003332546735 -377.068229729987 -0.000405806348 -377.068263880678 -0.000034150691 -377.068263978781 -0.000000098103 -377.068263763217 0.000000215564 -377.068264353427 -0.000000590209 -377.068264408511 -0.000000055084 -377.068203832437 0.000060576074 -377.068203939960 -0.000000107523 -377.068203937852 0.000000002108 -377.068203937560 0.000000000293 -377.068203940304 -0.000000002744 -377.068203940847 -0.000000000542 -377.068203940925 -0.000000000078 -377.068203940933 -0.000000000008 -377.068203940933 0.000000000000 -377.068203940933 0.000000000000 -377.068203941 24 3.759292961462e+02 -1.535835868532e+03 4.551121570757e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 402653184 MDV= 394940837 LenX= 394940837 LenY= 394932652 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46837806e+00 5.42898355e-01 -9.03891673e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 7 7 6 6 6 6 6 1 1 1 1 -0.009582070 0.000333600 -0.000015085 -0.016060830 -0.017946045 0.000009977 0.066153280 0.038086399 0.000033494 -0.003296925 0.023107772 0.000038793 -0.014831790 0.014114870 -0.000018920 -0.015838991 -0.036191608 -0.000029171 -0.016955051 0.005793735 -0.000000508 0.016589926 -0.025231714 -0.000015783 0.006651415 0.003683041 -0.000009667 -0.003760992 0.004747443 -0.000001206 -0.006277693 -0.002713827 0.000009293 -0.002790278 -0.007783666 -0.000001218 0.066153280 0.017050636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -377.080791319080 -377.080922870637 -0.000131551556 -377.080835262904 0.000087607732 -377.081004088096 -0.000168825191 -377.081042559705 -0.000038471609 -377.081042713422 -0.000000153717 -377.080974318479 0.000068394943 -377.080974378039 -0.000000059560 -377.080974353327 0.000000024713 -377.080974398801 -0.000000045474 -377.080974403471 -0.000000004671 -377.080974403801 -0.000000000329 -377.080974403837 -0.000000000036 -377.080974403841 -0.000000000004 -377.080974404 14 3.754116328448e+02 -1.522160148975e+03 4.486192088339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 402653184 MDV= 394940837 LenX= 394940837 LenY= 394932652 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= 3916 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 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 -18.813026 -14.102444 -14.032722 -9.983755 -9.971173 -9.958115 -9.954599 -9.953670 -1.044911 -0.902015 -0.767524 -0.750513 -0.660552 -0.604564 -0.563180 -0.489921 -0.469052 -0.446656 -0.419927 -0.414229 -0.392895 -0.368170 -0.367052 -0.339095 -0.292546 -0.273802 -0.234469 -0.180024 -0.156985 -0.088866 -0.059045 0.058321 0.085087 0.099701 0.104192 0.121050 0.137429 0.161657 0.193170 0.198387 0.226735 0.239273 0.239958 0.297153 0.298805 0.306009 0.310560 0.326961 0.348481 0.369563 0.371491 0.379837 0.389821 0.415130 0.430425 0.449277 0.521006 0.523242 0.543696 0.547208 0.571418 0.605930 0.616714 0.621823 0.639025 0.690729 0.716754 0.781862 0.861096 0.874814 0.901825 0.910899 0.947126 1.067779 1.136933 1.211971 1.301661 1.350166 1.456756 1.588491 22.258835 22.443795 22.511450 22.584998 22.680864 31.402432 31.503484 41.446951 29.117161 22.046748 22.045789 15.953929 15.955982 15.956167 15.955544 15.954815 2.602581 1.878644 1.725022 1.866744 1.996515 1.600824 1.848113 1.263273 1.561542 1.810889 1.557401 1.404168 1.394596 1.525402 1.484844 2.091438 1.325742 1.365858 1.909483 2.506602 2.222249 1.573289 1.796719 1.954669 1.355066 1.438062 1.238585 1.746982 1.748965 2.325323 1.201224 1.450813 1.766684 1.288599 1.267009 1.895660 1.320739 2.062846 1.352915 1.422153 1.812089 2.221154 1.469149 1.522497 2.472792 2.259049 2.344575 2.404038 1.948959 2.315557 2.180125 2.606144 2.907250 2.240564 2.108305 2.006573 2.251701 2.410645 2.207808 2.445360 2.887799 2.809816 2.748843 2.673502 2.620865 2.695131 2.588477 2.856107 3.599863 3.230812 3.834511 4.882170 57.409837 57.409718 57.400003 57.392850 57.384475 80.069553 80.068066 105.847587 3.754116328448D+02 PT300.600S 2017-07-30T21:12:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C H H H H -0.176619 0.044220 0.008923 -0.285605 -0.148117 0.000062 -0.156570 -0.330655 0.276566 0.257105 0.252206 0.258485 0.00000 -9.95811 -9.95460 -9.95367 -1.04491 -0.90202 -0.76752 -0.75051 -0.66055 -0.60456 -0.56318 -0.48992 -0.46905 -0.44666 -0.41993 -0.41423 -0.39290 -0.36817 -0.36705 -0.33910 -0.29255 -0.27380 -0.23447 -0.18002 -0.15698 -0.08887 -0.05904 0.05832 0.08509 0.09970 0.10419 0.12105 0.13743 0.16166 0.19317 0.19839 0.22673 0.23927 0.23996 0.29715 0.29880 0.30601 0.31056 0.32696 0.34848 0.36956 0.37149 0.37984 0.38982 0.41513 0.43042 0.44928 0.52101 0.52324 0.54370 0.54721 0.57142 0.60593 0.61671 0.62182 0.63903 0.69073 0.71675 0.78186 0.86110 0.87481 0.90182 0.91090 0.94713 1.06778 1.13693 1.21197 1.30166 1.35017 1.45676 1.58849 22.25884 22.44379 22.51145 22.58500 22.68086 31.40243 31.50348 41.44695 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 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 -18.81303 -14.10244 -14.03272 -9.98376 -9.97117 -9.95811 -9.95460 -9.95367 -1.04491 -0.90202 -0.76752 -0.75051 -0.66055 -0.60456 -0.56318 -0.48992 -0.46905 -0.44666 -0.41993 -0.41423 -0.39290 -0.36817 -0.36705 -0.33910 -0.29255 -0.27380 -0.23447 -0.18002 -0.15698 -0.08887 -0.05904 0.05832 0.08509 0.09970 0.10419 0.12105 0.13743 0.16166 0.19317 0.19839 0.22673 0.23927 0.23996 0.29715 0.29880 0.30601 0.31056 0.32696 0.34848 0.36956 0.37149 0.37984 0.38982 0.41513 0.43042 0.44928 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13279 0.85883 0.99991 0.92808 1.19826 1.20503 0.86391 0.34655 0.31153 0.31943 1.15979 0.83028 0.89574 0.74044 1.04787 1.05872 0.80761 0.05283 0.09145 0.26456 1.16040 0.82952 0.95379 0.84303 0.89675 1.11077 0.69503 0.08439 0.20057 0.22738 1.17443 0.81412 0.76455 0.52591 0.92281 0.95568 0.72005 0.01097 0.14992 0.21870 1.17445 0.81419 0.76301 0.50430 0.93242 0.93523 0.72914 0.03945 0.03828 0.22678 1.17445 0.81404 0.78584 0.34231 0.87452 0.88250 0.78988 0.01870 0.10947 0.22473 1.17445 0.81415 0.76347 0.52070 0.94962 0.91661 0.72897 0.13587 -0.08079 0.23110 1.17445 0.81421 0.77335 0.49677 0.86493 0.97042 0.73904 0.11675 0.15115 0.21370 0.50719 0.22463 0.51294 0.23426 0.51177 0.24594 0.51368 0.23459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C H H H H -0.164317 0.050705 -0.001620 -0.257147 -0.157243 -0.016438 -0.154139 -0.314781 0.268177 0.252798 0.242284 0.251722 0.00000 -2.29711254e+00 5.29086446e-01 2.28645825e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8387 1.3448 0.0006 5.9915 -47.7205 -42.7493 -46.3507 1.4812 0.0017 -0.0010 -2.1137 2.8576 -0.7439 1.4812 0.0017 -0.0010 -40.5888 1.9385 -0.0091 -12.3081 -1.7560 0.0058 8.6429 -1.2412 -0.0012 -0.0013 -811.2927 -271.6880 -46.7228 -12.9739 0.0738 -6.5742 0.0011 0.0484 0.0026 -175.9254 -142.0243 -62.9380 -0.0070 0.0138 -3.4636 0 -377.0809744 5.606E-9 9.995E-4 -1.5714787,2.1245288,-0.5530502,1.1012599,0.001228,-0.00071 C01 [X(C5H4N2O1)] -2.2971125 0.5290864 0.0002286 @ -0.000436010 0.001100969 0.000002364 0.001615458 0.001768668 -0.000006104 0.002489647 -0.001669791 0.000001008 0.000587029 -0.000726727 -0.000007609 0.000677729 0.000121707 0.000003543 -0.003281610 -0.000002729 0.000002812 0.000803105 -0.001043750 0.000003904 -0.002317539 0.000245265 0.000000056 -0.000597822 -0.000032011 0.000000029 -0.000041844 -0.000095564 0.000000820 0.000203106 0.000163558 -0.000001881 0.000298751 0.000170405 0.000001057 104.0663 AuxInfo=1/0/N:5,7,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.1/rA:12O1N2N2C3C3C3C3C3HHHH/rB:;s1;;s4;s2s3s4;s5;s2s7;s4;s5;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000149263 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.0663 0 1 AuxInfo=1/0/N:5,7,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.1/rA:12O1N2N2C3C3C3C3C3HHHH/rB:;s1;;s4;s2s3s4;s5;s2s7;s4;s5;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13138.inp" -scrdir="/scratch/" chk=000149263-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 000149263 1 2 3 4 5 6 7 8 9 10 11 12 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 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 (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| 0.003305 0.001002 0.015314 0.005350 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.891634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 321.0483276148 88 208 88 28 28 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:5,7,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.1/rA:12O1N2N2C3C3C3C3C3HHHH/rB:;s1;;s4;s2s3s4;s5;s2s7;s4;s5;s7;s8;/rC:;;;;;;;;;;;; 0.000000 2.760516 0.000000 1.274915 2.494654 0.000000 3.566594 2.461767 2.420563 0.000000 4.755346 2.859516 3.731610 1.413886 0.000000 2.333039 1.365832 1.480787 1.417293 2.429578 0.000000 4.971698 2.449202 4.230577 2.426292 1.412303 2.753557 0.000000 4.112474 1.356602 3.704361 2.774501 2.445113 2.316654 1.424612 0.000000 3.827963 3.423901 2.558982 1.094603 2.210743 2.167068 3.443282 3.866344 0.000000 5.717879 3.953892 4.606007 2.186221 1.094379 3.432549 2.186685 3.447030 2.571433 0.000000 6.038631 3.421283 5.325164 3.432597 2.190598 3.847236 1.094818 2.184492 4.377595 2.543372 0.000000 4.759137 2.088304 4.578286 3.870885 3.442851 3.298927 2.192606 1.096561 4.962041 4.362843 2.519446 0.000000 C5H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:5,7,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.1/rA:12O1N2N2C3C3C3C3C3HHHH/rB:;s1;;s4;s2s3s4;s5;s2s7;s4;s5;s7;s8;/rC:;;;;;;;;;;;; 5.2723919 1.6142280 1.2358520 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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 6038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.02D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -376.979100385839 -377.003918469866 -0.024818084026 -377.025400871715 -0.021482401849 -376.159340444075 0.866060427639 -376.974720906414 -0.815380462339 -377.065530387956 -0.090809481542 -377.080163747867 -0.014633359910 -377.080832617688 -0.000668869821 -377.080971671783 -0.000139054095 -377.080975562661 -0.000003890877 -377.080975925721 -0.000000363061 -377.080949462742 0.000026462979 -377.080949477348 -0.000000014606 -377.080949496015 -0.000000018667 -377.080949516367 -0.000000020352 -377.080949519855 -0.000000003488 -377.080949520293 -0.000000000438 -377.080949520303 -0.000000000011 -377.080949520310 -0.000000000007 -377.080949520 19 3.754117841995e+02 -1.522160442157e+03 4.486193808226e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 402653184 MDV= 394940693 LenX= 394940693 LenY= 394932508 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8603115. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.31D-15 2.56D-09 XBig12= 3.93D+02 1.72D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.31D-15 2.56D-09 XBig12= 1.38D+02 3.30D+00. 36 vectors produced by pass 2 Test12= 4.31D-15 2.56D-09 XBig12= 9.28D-01 1.51D-01. 36 vectors produced by pass 3 Test12= 4.31D-15 2.56D-09 XBig12= 6.86D-04 5.36D-03. 31 vectors produced by pass 4 Test12= 4.31D-15 2.56D-09 XBig12= 2.23D-07 6.11D-05. 7 vectors produced by pass 5 Test12= 4.31D-15 2.56D-09 XBig12= 1.43D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 4.31D-15 2.56D-09 XBig12= 1.13D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 184 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.494 -1.519 71.485 -0.009 0.001 27.907 258.959 -18.908 158.982 -0.033 0.009 42.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164.700S 2017-07-30T21:13:05.000+02:00 -18.81303 -14.10244 -14.03271 -9.98375 -9.97116 -9.95811 -9.95459 -9.95366 -1.04491 -0.90201 -0.76752 -0.75051 -0.66055 -0.60456 -0.56318 -0.48991 -0.46905 -0.44665 -0.41993 -0.41423 -0.39289 -0.36817 -0.36705 -0.33909 -0.29254 -0.27380 -0.23446 -0.18002 -0.15698 -0.08886 -0.05904 0.05833 0.08510 0.09970 0.10419 0.12105 0.13743 0.16166 0.19318 0.19840 0.22674 0.23928 0.24001 0.29719 0.29880 0.30601 0.31056 0.32696 0.34858 0.36956 0.37150 0.37984 0.38982 0.41514 0.43044 0.44930 0.52101 0.52325 0.54370 0.54720 0.57142 0.60594 0.61672 0.62182 0.63901 0.69073 0.71677 0.78187 0.86109 0.87482 0.90183 0.91090 0.94713 1.06781 1.13694 1.21198 1.30167 1.35017 1.45678 1.58847 22.25884 22.44380 22.51146 22.58501 22.68087 31.40243 31.50349 41.44695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C H H H H -0.164321 0.050681 -0.001621 -0.257166 -0.157226 -0.016401 -0.154162 -0.314750 0.268174 0.252786 0.242288 0.251718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N C C C C C -0.164321 0.050681 -0.001621 0.011008 0.095559 -0.016401 0.088126 -0.063032 0.00000 -2.27829792e+00 6.04914540e-01 2.28200901e-04 1.06494240e+02 -1.51872845e+00 7.14850489e+01 -9.26034647e-03 1.08846939e-03 2.79070922e+01 -11.9318 -2.5772 -0.0014 -0.0012 -0.0009 28.5616 84.0464 210.5772 227.9178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.9906 210.5365 227.9178 396.0037 423.0439 455.8937 604.0535 678.8225 733.4481 784.9992 785.2759 912.9969 952.2326 972.1989 1010.0724 1024.8327 1076.3209 1117.2275 1159.7864 1290.6773 1321.8952 1373.4357 1411.5969 1435.8642 1555.5770 1560.2438 3132.7629 3150.3016 3164.1137 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