Gaussian 09 GINC-KIMIK2028 CBGUSER 000234626 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.07909999999998 0 1 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26883.inp" -scrdir="/scratch/" chk=000234626.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 9 10 10 10 8 9 7 9 13 5 8 14 18 19 11 8 11 12 10 15 16 17 1.2174 1.2167 1.4697 1.4115 1.0203 1.418 1.3905 1.0222 1.0314 1.0313 1.1534 1.5517 1.4681 1.142 1.4957 1.1043 1.0997 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 5 5 8 4 4 18 3 3 3 8 8 11 1 1 4 2 2 3 9 9 9 15 15 16 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 8 14 14 18 19 19 8 11 12 11 12 12 4 7 7 3 10 10 15 16 17 16 17 17 119.8343 116.2635 123.1146 122.5401 112.436 124.929 109.9303 109.5901 105.6898 108.7499 110.456 108.5491 109.2399 110.8843 108.9583 121.661 123.0557 115.2784 119.609 125.7773 114.6075 109.9622 112.5629 112.5469 106.9247 106.8467 107.6808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 6 6 11 11 7 7 18 18 -1 -2 180.7405 estimate D2E/DX2|estimate D2E/DX2 180.2648 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 9 9 9 13 13 13 7 7 13 13 8 8 14 14 5 5 14 14 3 3 11 11 12 12 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 11 12 8 11 12 2 10 2 10 18 19 18 19 1 7 1 7 1 4 1 4 1 4 15 16 17 15 16 17 -125.2736 114.8565 -4.5438 44.8791 -74.9908 165.6089 -2.8144 178.0335 -172.2635 8.5844 -56.0018 59.7437 120.6153 -123.6393 -1.3272 179.4523 -177.5126 3.2669 -18.9804 160.228 101.6424 -79.1493 -138.2608 40.9476 -0.991 118.1076 -119.9809 178.1004 -62.8011 59.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3184 LenP2D= 11217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00089 0.00317 0.00463 0.00886 0.01297 0.01824 0.01836 0.03374 0.03917 0.03984 0.05715 0.06557 0.06687 0.07190 0.07793 0.07981 0.10223 0.14689 0.15059 0.15479 0.15736 0.16096 0.16256 0.16822 0.17657 0.21620 0.22141 0.23681 0.23888 0.24947 0.26078 0.28193 0.29672 0.30236 0.32847 0.33301 0.33717 0.33877 0.35576 0.36289 0.39163 0.41813 0.42575 0.43879 0.44385 0.44633 0.47140 0.81530 0.95880 1.23650 RFO step: Lambda=-6.54531922D-08. 1 2 3 0.00295725 0.00000870 0.00000000 0.00000847 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38734 2.39531 2.75469 2.63052 1.93734 2.67996 2.60218 1.93298 1.94441 1.94345 2.25433 2.95999 2.80983 2.09947 2.87418 2.08407 2.08419 2.08624 2.09810 2.02314 2.14011 2.14860 2.01427 2.11921 1.93899 1.93656 1.94674 1.88916 1.97243 1.87434 1.91712 1.93813 1.87284 2.16547 2.11690 2.00082 2.11359 2.15212 2.01743 1.90350 1.97931 1.90148 1.90720 1.87147 1.89785 3.13419 3.14086 -2.49826 1.65755 -0.40447 0.42614 -1.70123 2.51993 -0.06243 3.08878 -2.97183 0.17938 -1.08216 1.09411 2.00957 -2.09735 -0.02878 3.11223 -3.11758 0.02343 -0.15593 2.98623 2.00506 -1.13597 -2.20927 0.93289 0.91159 3.04115 -1.12589 -2.23986 -0.11030 2.00585 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00003 -0.00011 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00014 0.00014 0.00000 -0.00014 0.00002 0.00002 0.00000 -0.00005 -0.00007 0.00004 -0.00008 -0.00002 -0.00008 -0.00008 0.00007 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00008 -0.00022 0.00015 -0.00022 0.00022 -0.00002 -0.00046 0.00005 0.00041 0.00000 0.00017 0.00012 0.00011 0.00013 0.00036 0.00035 0.00037 -0.00066 -0.00166 -0.00092 -0.00192 0.00356 0.00339 0.00176 0.00159 -0.00068 -0.00087 0.00123 0.00105 -0.00039 -0.00021 -0.00035 -0.00017 -0.00038 -0.00020 0.00591 0.00531 0.00598 0.00693 0.00634 0.00700 -0.00002 -0.00005 0.00000 0.00007 0.00003 0.00006 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00013 -0.00004 0.00000 0.00005 0.00009 0.00004 -0.00003 -0.00002 0.00007 -0.00014 0.00009 0.00019 0.00003 0.00002 -0.00002 0.00008 -0.00004 -0.00009 0.00005 -0.00001 0.00005 -0.00004 -0.00007 0.00020 -0.00013 0.00015 -0.00023 0.00000 0.00010 0.00014 -0.00014 -0.00008 -0.00013 0.00042 0.00048 0.00037 0.00091 0.00097 0.00086 0.00064 0.00075 0.00011 0.00021 0.00423 0.00447 0.00225 0.00250 -0.00096 -0.00106 0.00112 0.00102 -0.00061 -0.00052 -0.00066 -0.00056 -0.00067 -0.00058 -0.00046 -0.00037 -0.00071 -0.00057 -0.00048 -0.00082 -0.00003 0.00003 0.00003 -0.00004 0.00001 0.00010 0.00003 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00010 0.00000 -0.00010 0.00012 0.00006 -0.00003 -0.00007 0.00000 -0.00010 0.00001 0.00018 -0.00004 -0.00006 0.00005 0.00009 -0.00003 -0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 -0.00035 0.00019 0.00027 -0.00008 0.00004 0.00054 0.00058 0.00050 0.00127 0.00132 0.00123 -0.00002 -0.00091 -0.00081 -0.00171 0.00779 0.00787 0.00401 0.00408 -0.00164 -0.00193 0.00236 0.00207 -0.00101 -0.00073 -0.00101 -0.00073 -0.00105 -0.00077 0.00545 0.00494 0.00527 0.00637 0.00586 0.00618 2.38732 2.39533 2.75472 2.63048 1.93735 2.68007 2.60221 1.93299 1.94443 1.94348 2.25434 2.95999 2.80979 2.09946 2.87418 2.08417 2.08419 2.08614 2.09822 2.02320 2.14008 2.14853 2.01427 2.11911 1.93900 1.93673 1.94669 1.88910 1.97248 1.87443 1.91710 1.93808 1.87284 2.16544 2.11694 2.00080 2.11360 2.15210 2.01745 1.90344 1.97930 1.90147 1.90685 1.87166 1.89812 3.13411 3.14090 -2.49772 1.65814 -0.40397 0.42741 -1.69992 2.52116 -0.06245 3.08787 -2.97265 0.17767 -1.07436 1.10198 2.01358 -2.09326 -0.03042 3.11030 -3.11522 0.02550 -0.15694 2.98550 2.00406 -1.13669 -2.21032 0.93211 0.91704 3.04609 -1.12062 -2.23350 -0.10444 2.01203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000014 0.009557 0.002957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.580953e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 5 6 7 7 7 9 10 10 10 8 9 7 9 13 5 8 14 18 19 11 8 11 12 10 15 16 17 1.2633 1.2675 1.4577 1.392 1.0252 1.4182 1.377 1.0229 1.0289 1.0284 1.1929 1.5664 1.4869 1.111 1.5209 1.1028 1.1029 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 5 5 8 4 4 18 3 3 3 8 8 11 1 1 4 2 2 3 9 9 9 15 15 16 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 8 14 14 18 19 19 8 11 12 11 12 12 4 7 7 3 10 10 15 16 17 16 17 17 120.2125 115.9175 122.619 123.1057 115.4093 121.4218 111.096 110.9566 111.5397 108.2409 113.0121 107.3916 109.8431 111.0467 107.3059 124.0721 121.2892 114.6387 121.1 123.3075 115.5901 109.0626 113.4063 108.947 109.2746 107.2273 108.7389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 6 11 7 18 -1 179.5759 -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 9 9 9 13 13 13 7 7 13 13 8 8 14 14 5 5 14 14 3 3 11 11 12 12 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 8 11 12 8 11 12 2 10 2 10 18 19 18 19 1 7 1 7 1 4 1 4 1 4 15 16 17 15 16 -143.1396 94.9707 -23.1743 24.4162 -97.4735 144.3814 -3.577 176.9742 -170.2735 10.2778 -62.0029 62.688 115.1398 -120.1692 -1.6487 178.3179 -178.6242 1.3424 -8.9342 171.0982 114.8816 -65.086 -126.5818 53.4505 52.23 174.2451 -64.5086 -128.3348 -6.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.542754 0.000000 2.742015 2.273655 0.000000 2.278768 4.723369 3.696555 0.000000 2.796918 5.999686 4.896031 1.418030 0.000000 4.211504 4.656542 3.421735 3.956169 5.137813 0.000000 2.439433 2.752945 1.469702 2.486761 3.831614 2.621411 0.000000 1.217447 3.939114 2.456407 1.390495 2.462817 3.464954 1.551709 0.000000 3.919348 1.216663 1.411481 4.663448 5.884236 4.420576 2.493263 3.587291 0.000000 4.745094 2.417715 2.446981 5.932593 7.043849 5.527748 3.819430 4.731068 1.495735 0.000000 3.289479 3.718336 2.413161 3.123912 4.415017 1.153410 1.468060 2.462583 3.466426 4.677062 0.000000 3.268583 2.262339 2.128825 2.684833 4.071595 3.178024 1.141955 2.230520 2.540782 4.024202 2.132735 0.000000 2.480609 3.200863 1.020274 4.009358 5.034539 3.709335 2.127920 2.635727 2.146330 2.645430 2.828921 3.024380 0.000000 3.216901 4.736839 4.080798 1.022180 2.040111 3.847309 2.698905 2.146143 4.905471 6.296251 3.126674 2.556156 4.577020 0.000000 5.710859 2.584618 3.382432 6.713290 7.844663 6.334063 4.628791 5.610193 2.141166 1.104325 5.500603 4.607177 3.719867 6.985832 0.000000 4.505061 3.140334 2.786383 5.978611 6.924173 6.094136 4.170754 4.743791 2.169976 1.099692 5.175294 4.488317 2.700839 6.490619 1.770855 0.000000 5.125536 3.149485 2.759818 6.438440 7.575518 5.395097 4.169804 5.162244 2.170004 1.099982 4.721996 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13245 0.85924 0.97320 0.82899 1.23848 1.10120 1.07068 0.42654 0.35016 0.23107 1.13244 0.85927 0.97150 0.83647 1.30398 1.03948 1.07127 0.44335 0.37653 0.19897 1.15918 0.83117 0.82410 0.71925 0.93603 1.19249 0.97677 0.10606 0.48901 0.16261 1.15918 0.83119 0.82876 0.69667 0.98037 1.07990 1.02703 0.20517 0.34366 0.22237 1.15949 0.83092 0.85985 0.78195 0.97581 0.90841 1.13160 0.30401 0.15677 0.38128 1.16037 0.82963 0.95093 0.72693 0.84969 1.06249 0.82854 0.19803 0.15296 0.19683 1.17424 0.81414 0.72507 0.64869 0.83315 0.85383 0.95248 0.00664 0.05680 0.14646 1.17450 0.81409 0.79180 0.21809 0.84807 0.81124 0.84568 0.09547 0.14332 0.05578 1.17455 0.81417 0.80034 0.20050 0.87841 0.73335 0.88261 0.05752 0.14414 0.04281 1.17414 0.81432 0.72499 0.71709 0.90030 0.93496 0.92541 0.18578 0.20742 0.21451 1.17457 0.81374 0.78137 0.28637 0.81868 0.93690 0.80157 0.21588 0.11027 0.22244 0.48024 0.20964 0.48703 0.17578 0.48939 0.16882 0.50298 0.23453 0.50572 0.24699 0.50549 0.24507 0.49817 0.19525 0.49841 0.19510 -0.2673 -2.7696 1.4270 3.1271 -59.5247 -74.0458 -66.4136 -4.0984 -8.3316 0.1163 7.1367 -7.3844 0.2477 -4.0984 -8.3316 0.1163 -17.4402 -56.7204 21.5515 -6.5130 -8.4910 46.0816 9.9386 6.5277 9.4258 -5.3723 -1708.8417 -754.3611 -273.8629 99.8935 60.2505 8.1956 20.3604 -11.5038 21.0244 -399.4312 -369.4592 -163.6506 -33.2878 22.3138 38.8780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.752199 0.000000 2.702777 2.316707 0.000000 2.332674 5.034668 3.694628 0.000000 2.863044 6.376961 4.904489 1.418176 0.000000 4.425637 4.347615 3.517654 3.811242 4.998642 0.000000 2.470813 2.786691 1.457718 2.479529 3.832153 2.679820 0.000000 1.263327 4.167677 2.451090 1.377017 2.457771 3.529661 1.566361 0.000000 3.973428 1.267541 1.392011 4.806517 6.069773 4.284762 2.470792 3.679429 0.000000 4.763554 2.457083 2.465751 6.065359 7.218780 5.514059 3.829104 4.812654 1.520950 0.000000 3.439452 3.484874 2.455697 3.007439 4.320040 1.192941 1.486898 2.499100 3.333157 4.647176 0.000000 3.232178 2.361477 2.080240 2.746756 4.123218 3.193091 1.110994 2.222098 2.535272 4.020849 2.104277 0.000000 2.268301 3.244657 1.025197 3.878729 4.888290 4.031371 2.117155 2.511277 2.127737 2.657930 3.039251 2.927765 0.000000 3.246151 4.965412 4.023157 1.022889 2.074225 3.510632 2.621945 2.100265 4.979594 6.371160 2.853633 2.608034 4.424203 0.000000 5.324570 2.738240 3.232395 6.579112 7.690047 6.399322 4.485553 5.389018 2.150630 1.102843 5.465623 4.466349 3.452544 6.876863 0.000000 4.401218 3.365992 2.574865 6.067027 7.088459 5.745757 4.028788 4.725899 2.205092 1.102905 4.873310 4.455967 2.318783 6.529886 1.798798 0.000000 5.622621 2.809512 3.150422 6.824935 8.041248 5.656838 4.447223 5.594249 2.149995 1.103990 4.974992 4.648191 3.403680 7.045297 1.776578 1.793743 0.000000 2.909081 6.888590 5.164015 2.029870 1.028938 5.049018 4.194747 2.768983 6.443908 7.505014 4.499411 4.706097 4.994054 2.736834 8.073706 7.254455 8.285431 0.000000 2.897766 6.543867 5.107455 2.027853 1.028431 5.789274 4.211498 2.770974 6.197999 7.244434 4.975400 4.416147 5.020639 2.760099 7.594661 7.074358 8.158013 1.701001 0.000000 1.7057131 0.6296059 0.5263735 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3169 LenP2D= 11178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.31D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.777260355075 -563.533703432930 0.243556922145 -563.989369841600 -0.455666408670 -564.036865382248 -0.047495540648 -564.046107248867 -0.009241866620 -564.047711253900 -0.001604005033 -564.047818321919 -0.000107068018 -564.047844605710 -0.000026283791 -564.047846318724 -0.000001713014 -564.047899111044 -0.000052792319 -564.047898771254 0.000000339789 -564.047899291630 -0.000000520376 -564.047899320749 -0.000000029119 -564.047899322895 -0.000000002147 -564.047899323523 -0.000000000628 -564.047899323543 -0.000000000020 -564.047899323541 0.000000000002 -564.047899323547 -0.000000000005 -564.047899324 18 5.619973289199e+02 -2.499590260393e+03 7.832757072324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05147700e-01 -1.08966395e+00 5.61418389e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007089641 -0.025907186 0.059886650 -0.008357366 -0.003293152 -0.070503541 -0.000075143 -0.000470214 -0.007681542 -0.001360834 0.005773979 -0.007115005 0.002167591 -0.006796237 0.010765775 0.029277383 0.085265523 0.008769986 -0.009986691 -0.004084983 -0.008784513 0.015033052 0.016100960 -0.057483473 0.021922797 0.006864244 0.059212395 -0.019750046 -0.003921543 0.004961494 -0.025401619 -0.075813018 -0.012007683 -0.000163287 0.002466224 0.019236839 -0.001207375 -0.001653604 0.002082264 -0.005904467 0.002303491 0.001150145 0.003139679 0.000408869 -0.001180919 0.003238832 -0.002374354 0.002309060 0.002469340 0.003123627 0.001971374 0.003791162 0.005370015 -0.000460934 -0.001743368 -0.003362642 -0.005128372 0.085265523 0.024214828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -564.061511590792 -564.061554940698 -0.000043349906 -564.061554558773 0.000000381925 -564.061606886558 -0.000052327784 -564.061606607104 0.000000279454 -564.061607042123 -0.000000435019 -564.061607058941 -0.000000016818 -564.061607073781 -0.000000014840 -564.061607073950 -0.000000000169 -564.061607074002 -0.000000000052 -564.061607074004 -0.000000000002 -564.061607074 11 5.614908362211e+02 -2.489465945088e+03 7.785062519968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.782256 -18.748661 -14.090129 -14.050375 -14.047603 -14.036139 -10.047279 -10.020826 -10.014141 -9.967908 -9.914345 -1.001812 -0.965097 -0.930477 -0.877191 -0.851576 -0.780864 -0.723536 -0.671047 -0.591359 -0.569543 -0.525477 -0.523000 -0.492447 -0.479157 -0.459019 -0.430483 -0.408675 -0.393508 -0.376124 -0.372638 -0.354567 -0.334547 -0.321668 -0.319122 -0.313097 -0.266128 -0.256150 -0.245266 -0.238839 -0.219649 -0.071276 -0.048362 -0.034717 -0.024632 0.026049 0.038487 0.060748 0.081459 0.086142 0.105924 0.112962 0.134364 0.137305 0.141204 0.150721 0.161129 0.177033 0.194672 0.213818 0.227945 0.241527 0.263259 0.279165 0.282991 0.292092 0.303016 0.320246 0.337018 0.362635 0.366267 0.392125 0.403384 0.414007 0.443988 0.453257 0.465079 0.471261 0.476254 0.487410 0.491741 0.541964 0.559805 0.585136 0.589067 0.615029 0.624549 0.648748 0.665273 0.711306 0.748788 0.749438 0.774629 0.790972 0.806004 0.844167 0.846254 0.879109 0.906647 0.914993 0.935938 0.940190 0.981971 1.032488 1.052830 1.060899 1.098931 1.150465 1.216580 1.281047 1.300932 1.367227 1.461037 1.623804 1.651498 22.344683 22.387496 22.514725 22.580647 22.596795 31.368644 31.424939 31.452899 31.473379 41.499911 41.530346 29.117694 29.117760 22.046908 22.045185 22.050384 22.047821 15.957119 15.959020 15.957658 15.948961 15.955173 2.366189 2.425353 2.246317 2.141169 2.259167 1.930882 1.735384 1.570223 1.776141 1.577155 1.517295 1.422887 1.343947 1.745889 1.391671 1.596727 1.119534 2.209803 1.469397 1.533522 2.075878 1.565518 1.699868 1.705485 1.573625 2.014696 2.312968 1.978869 1.862985 2.373190 2.147213 1.947940 2.042569 1.935591 1.781322 1.434299 1.330542 1.799297 1.881825 1.514887 1.321661 1.585390 1.607468 1.216886 1.737600 1.101420 1.462041 2.482682 1.702506 1.322839 1.350234 1.344040 1.389104 1.571226 1.349588 1.681103 1.918748 2.691886 2.154419 1.875300 1.973507 1.862151 2.232874 2.350244 2.209747 2.136305 2.057191 2.489500 1.909900 3.345557 2.082481 2.069032 2.161318 2.162542 2.125142 2.110850 2.009273 2.129942 2.559901 2.659857 2.839982 2.960643 2.534440 3.132272 3.031376 3.077388 3.099567 2.807167 3.013157 2.853538 2.934914 2.947046 2.886863 2.914305 2.850093 2.701378 2.979582 2.858330 3.519592 3.713523 3.618638 3.539924 5.114564 5.107437 57.411394 57.405443 57.405867 57.389758 57.386472 80.093413 80.052595 80.069905 80.066169 105.845984 105.846633 5.614908362211D+02 PT1851.900S 2017-12-18T11:52:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.212017 -0.233271 -0.396670 -0.374309 -0.490090 0.043598 -0.211500 0.201981 0.271617 -0.798925 -0.161800 0.310114 0.337189 0.341791 0.262488 0.247287 0.249439 0.306585 0.306494 0.00000 -14.03614 -10.04728 -10.02083 -10.01414 -9.96791 -9.91434 -1.00181 -0.96510 -0.93048 -0.87719 -0.85158 -0.78086 -0.72354 -0.67105 -0.59136 -0.56954 -0.52548 -0.52300 -0.49245 -0.47916 -0.45902 -0.43048 -0.40868 -0.39351 -0.37612 -0.37264 -0.35457 -0.33455 -0.32167 -0.31912 -0.31310 -0.26613 -0.25615 -0.24527 -0.23884 -0.21965 -0.07128 -0.04836 -0.03472 -0.02463 0.02605 0.03849 0.06075 0.08146 0.08614 0.10592 0.11296 0.13436 0.13731 0.14120 0.15072 0.16113 0.17703 0.19467 0.21382 0.22795 0.24153 0.26326 0.27917 0.28299 0.29209 0.30302 0.32025 0.33702 0.36263 0.36627 0.39213 0.40338 0.41401 0.44399 0.45326 0.46508 0.47126 0.47625 0.48741 0.49174 0.54196 0.55981 0.58514 0.58907 0.61503 0.62455 0.64875 0.66527 0.71131 0.74879 0.74944 0.77463 0.79097 0.80600 0.84417 0.84625 0.87911 0.90665 0.91499 0.93594 0.94019 0.98197 1.03249 1.05283 1.06090 1.09893 1.15046 1.21658 1.28105 1.30093 1.36723 1.46104 1.62380 1.65150 22.34468 22.38750 22.51472 22.58065 22.59679 31.36864 31.42494 31.45290 31.47338 41.49991 41.53035 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 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 -18.78226 -18.74866 -14.09013 -14.05037 -14.04760 -14.03614 -10.04728 -10.02083 -10.01414 -9.96791 -9.91434 -1.00181 -0.96510 -0.93048 -0.87719 -0.85158 -0.78086 -0.72354 -0.67105 -0.59136 -0.56954 -0.52548 -0.52300 -0.49245 -0.47916 -0.45902 -0.43048 -0.40868 -0.39351 -0.37612 -0.37264 -0.35457 -0.33455 -0.32167 -0.31912 -0.31310 -0.26613 -0.25615 -0.24527 -0.23884 -0.21965 -0.07128 -0.04836 -0.03472 -0.02463 0.02605 0.03849 0.06075 0.08146 0.08614 0.10592 0.11296 0.13436 0.13731 0.14120 0.15072 0.16113 0.17703 0.19467 0.21382 0.22795 0.24153 0.26326 0.27917 0.28299 0.29209 0.30302 0.32025 0.33702 0.36263 0.36627 0.39213 0.40338 0.41401 0.44399 0.45326 0.46508 0.47126 0.47625 0.48741 0.49174 0.54196 0.55981 0.58514 0.58907 0.61503 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0.34602 -0.21018 -0.56639 -0.06784 0.40341 -0.45867 -0.25805 0.28836 0.63542 0.15253 0.15933 -0.39178 0.30900 -0.61978 0.14993 -0.45474 -0.15815 -0.00217 -0.21618 0.25093 -0.39729 -0.33846 0.02583 -0.41835 -0.55182 -1.73037 0.38402 0.64091 -0.21938 0.48744 -0.06017 0.13679 0.19278 -0.07708 0.24376 0.02422 -0.33849 -0.16886 0.06336 -0.19965 0.07541 0.07300 -0.00973 -0.01035 -0.02554 -0.02222 -0.00711 -0.06371 0.05322 -0.00605 -0.00913 0.00969 0.00198 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13254 0.85918 0.97572 0.85432 1.25481 1.08312 1.03618 0.44286 0.34218 0.26793 1.13253 0.85920 0.97347 0.86214 1.30787 1.03614 1.03236 0.45848 0.37417 0.23141 1.15918 0.83113 0.82814 0.70711 0.93526 1.16508 1.00961 0.08802 0.46377 0.20482 1.15916 0.83122 0.82746 0.69609 0.95290 1.08045 1.05786 0.15609 0.32983 0.26087 1.15939 0.83109 0.84924 0.76523 0.98322 0.92793 1.12782 0.31783 0.16831 0.37013 1.16048 0.82957 0.95823 0.75566 0.84311 1.03357 0.81969 0.21182 0.16126 0.21384 1.17424 0.81414 0.72780 0.63760 0.83901 0.84568 0.95747 0.01694 0.05331 0.13281 1.17455 0.81412 0.79062 0.23908 0.85162 0.80624 0.81934 0.09281 0.14186 0.07074 1.17460 0.81421 0.79875 0.22337 0.87325 0.73159 0.85938 0.06986 0.14539 0.04077 1.17418 0.81434 0.72685 0.71368 0.89727 0.93699 0.90728 0.18195 0.23001 0.18183 1.17465 0.81379 0.78699 0.31230 0.80564 0.92053 0.78281 0.21968 0.09305 0.22626 0.49410 0.18874 0.47987 0.17221 0.48876 0.16362 0.50324 0.24051 0.50971 0.26996 0.50254 0.23720 0.49513 0.18967 0.49537 0.19010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.248829 -0.267759 -0.392121 -0.351921 -0.500186 0.012783 -0.199005 0.199023 0.268829 -0.764375 -0.135702 0.317164 0.347918 0.347620 0.256250 0.220330 0.260261 0.315191 0.314528 0.00000 3.32129483e-01 -1.43795691e+00 5.39395364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8442 -3.6549 1.3710 3.9938 -59.1058 -74.1745 -66.5845 -2.8410 -8.5173 3.3356 7.5158 -7.5529 0.0371 -2.8410 -8.5173 3.3356 -2.0143 -50.6693 23.8879 0.0322 -20.8206 48.5102 13.6207 0.5045 6.1687 -7.3148 -1796.9618 -722.6587 -261.0377 119.7212 57.7211 38.1782 68.0333 2.7724 50.6927 -386.5846 -384.7383 -162.2962 1.2576 14.7624 60.2860 0 -564.0616071 9.46E-9 2.313E-5 5.5878225,-5.615421,0.0275985,-2.1121995,-6.3323825,2.4799293 C01 [X(C5H8N4O2)] 0.3321295 -1.4379569 0.5393954 @ 0.000004585 0.000000198 0.000011863 0.000024111 -0.000029523 0.000016782 0.000011655 -0.000006926 -0.000017316 -0.000027525 -0.000039916 -0.000035620 0.000023809 0.000020682 0.000047963 0.000014350 0.000033415 -0.000007989 -0.000018674 -0.000010572 -0.000007336 0.000011936 0.000044896 0.000013872 -0.000019074 0.000061772 -0.000038116 -0.000047975 -0.000063347 -0.000006695 -0.000014232 -0.000029360 -0.000018055 0.000016973 -0.000007873 0.000004508 0.000002520 0.000004758 0.000015941 -0.000013247 -0.000005102 -0.000001328 0.000002475 0.000002923 0.000010524 0.000016232 0.000022987 -0.000004267 0.000005915 0.000022531 0.000005027 -0.000009433 -0.000011832 0.000022172 0.000015598 -0.000009712 -0.000011928 148.07909999999998 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000234626 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11162.inp" -scrdir="/scratch/" chk=000234626-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 000234626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000073 0.000033 0.031203 0.009121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.4072112513 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.752199 0.000000 2.702776 2.316707 0.000000 2.332674 5.034668 3.694628 0.000000 2.863044 6.376961 4.904489 1.418176 0.000000 4.425637 4.347615 3.517654 3.811242 4.998643 0.000000 2.470813 2.786691 1.457718 2.479529 3.832153 2.679821 0.000000 1.263327 4.167677 2.451089 1.377017 2.457772 3.529661 1.566360 0.000000 3.973428 1.267542 1.392011 4.806517 6.069774 4.284762 2.470793 3.679429 0.000000 4.763554 2.457084 2.465751 6.065359 7.218781 5.514060 3.829104 4.812654 1.520950 0.000000 3.439452 3.484874 2.455698 3.007439 4.320040 1.192941 1.486898 2.499100 3.333158 4.647176 0.000000 3.232178 2.361477 2.080240 2.746756 4.123219 3.193092 1.110994 2.222097 2.535273 4.020849 2.104278 0.000000 2.268301 3.244658 1.025197 3.878730 4.888290 4.031371 2.117156 2.511277 2.127737 2.657930 3.039252 2.927766 0.000000 3.246152 4.965412 4.023156 1.022889 2.074226 3.510632 2.621945 2.100265 4.979595 6.371160 2.853633 2.608033 4.424203 0.000000 5.324569 2.738240 3.232394 6.579112 7.690047 6.399321 4.485553 5.389017 2.150629 1.102842 5.465623 4.466349 3.452544 6.876863 0.000000 4.401218 3.365993 2.574865 6.067027 7.088459 5.745758 4.028788 4.725899 2.205092 1.102905 4.873311 4.455967 2.318784 6.529887 1.798798 0.000000 5.622621 2.809513 3.150422 6.824936 8.041248 5.656838 4.447223 5.594249 2.149995 1.103990 4.974992 4.648192 3.403680 7.045297 1.776578 1.793743 0.000000 2.909081 6.888590 5.164014 2.029870 1.028937 5.049019 4.194747 2.768983 6.443908 7.505014 4.499411 4.706097 4.994053 2.736835 8.073705 7.254456 8.285432 0.000000 2.897766 6.543867 5.107455 2.027853 1.028431 5.789274 4.211499 2.770975 6.197999 7.244434 4.975400 4.416147 5.020639 2.760099 7.594661 7.074359 8.158014 1.701001 0.000000 C5H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,11,9,7,8,6,5,3,4,2,1/CRV:2.2,3.3,5.3,6.1,10.1,11.1/rA:19O1O1NNNN1CC3C3CC2HHHHHHHH/rB:;;;s4;;s3;s1s4s7;s2s3;s9;s6s7;s7;s3;s4;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.7057128 0.6296059 0.5263735 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= 3403 NPrTT= 17646 LenC2= 3169 LenP2D= 11178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.31D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.782444387795 -563.429241524924 0.353202862871 -563.830171051530 -0.400929526606 -564.055557119548 -0.225386068019 -564.052868817709 0.002688301840 -564.047418008632 0.005450809076 -564.061201344567 -0.013783335934 -564.061604790410 -0.000403445843 -564.061614057795 -0.000009267385 -564.061615752826 -0.000001695031 -564.061587666043 0.000028086783 -564.061587725401 -0.000000059358 -564.061587731218 -0.000000005817 -564.061587792800 -0.000000061581 -564.061587800033 -0.000000007234 -564.061587800774 -0.000000000741 -564.061587800822 -0.000000000048 -564.061587800814 0.000000000008 -564.061587801 18 5.614909444039e+02 -2.489466168048e+03 7.785064245917e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33051874. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 1.25D+02 3.83D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.16D+02 2.06D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 6.05D-01 9.42D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 3.50D-04 2.38D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 5.57D-08 2.58D-05. 4 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 3.51D-12 2.22D-07. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 5.95D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.057 -3.841 85.816 0.893 3.611 66.489 143.286 -8.879 167.516 7.984 19.023 134.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT485.300S 2017-12-18T11:54:39.000+01:00 -18.78225 -18.74865 -14.09012 -14.05037 -14.04760 -14.03615 -10.04727 -10.02082 -10.01414 -9.96791 -9.91434 -1.00181 -0.96509 -0.93047 -0.87719 -0.85158 -0.78086 -0.72353 -0.67105 -0.59136 -0.56954 -0.52547 -0.52300 -0.49245 -0.47916 -0.45902 -0.43048 -0.40867 -0.39350 -0.37612 -0.37263 -0.35456 -0.33454 -0.32167 -0.31913 -0.31310 -0.26612 -0.25615 -0.24526 -0.23884 -0.21964 -0.07127 -0.04836 -0.03472 -0.02463 0.02606 0.03850 0.06075 0.08147 0.08615 0.10593 0.11297 0.13437 0.13730 0.14121 0.15075 0.16113 0.17708 0.19468 0.21385 0.22797 0.24152 0.26327 0.27925 0.28298 0.29213 0.30306 0.32023 0.33703 0.36265 0.36631 0.39215 0.40337 0.41401 0.44399 0.45327 0.46508 0.47128 0.47627 0.48741 0.49175 0.54197 0.55984 0.58513 0.58908 0.61501 0.62456 0.64874 0.66530 0.71128 0.74883 0.74945 0.77465 0.79099 0.80603 0.84418 0.84626 0.87910 0.90664 0.91499 0.93595 0.94018 0.98198 1.03250 1.05283 1.06090 1.09894 1.15047 1.21661 1.28110 1.30093 1.36723 1.46103 1.62381 1.65149 22.34469 22.38750 22.51473 22.58065 22.59679 31.36865 31.42494 31.45290 31.47338 41.49992 41.53036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.248892 -0.267804 -0.392226 -0.351871 -0.500209 0.012779 -0.198948 0.199078 0.268963 -0.764396 -0.135712 0.317143 0.347932 0.347601 0.256263 0.220335 0.260260 0.315187 0.314519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N N C C C C C -0.248892 -0.267804 -0.044294 -0.004271 0.129497 0.012779 0.118195 0.199078 0.268963 -0.027538 -0.135712 0.00000 -6.09689389e-01 -1.44374379e+00 -1.11738930e-01 1.03056777e+02 -3.84109111e+00 8.58164176e+01 8.92971693e-01 3.61100598e+00 6.64886313e+01 -7.0674 -1.9417 -0.0009 -0.0005 0.0006 5.1862 22.2626 47.3683 74.4425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2121 47.3381 74.4139 91.8382 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