Gaussian 09 GINC-KIMIK2133 CBGUSER 000070760 EM64L-G09RevD.01 9-Jun-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 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9302.inp" -scrdir="/scratch/" chk=000070760.chk nprocshared=8 mem=31GB #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 000070760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 2 6 3 5 8 11 12 5 7 9 13 7 10 14 15 16 17 18 19 20 21 22 23 1.352 1.352 1.4921 1.3857 1.5272 1.0967 1.0969 1.3904 1.3905 1.4906 1.0855 1.3855 1.492 1.0855 1.0953 1.0946 1.0952 1.0945 1.0953 1.0954 1.0951 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 8 8 11 5 5 7 2 2 4 1 1 7 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 3 5 5 8 11 12 11 12 12 7 9 9 4 13 13 7 10 10 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.3575 116.5797 124.0431 119.3772 112.2111 110.3805 109.222 109.7373 108.9828 106.111 119.7344 120.1368 120.1287 117.9077 121.1672 120.9248 124.0467 116.5785 119.3748 117.9106 121.0747 121.0146 111.112 110.2014 111.1738 108.1817 107.9073 108.1507 110.0851 111.1667 111.1488 108.6668 108.6819 106.9885 111.0662 110.3608 110.3571 107.9462 107.9386 109.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 2 2 1 1 1 5 5 5 1 1 3 3 2 2 2 11 11 11 12 12 12 7 7 9 9 5 5 9 9 5 5 5 7 7 7 1 1 10 10 1 1 1 7 7 7 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 2 2 6 6 3 3 3 3 3 3 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 3 5 7 10 8 11 12 8 11 12 4 13 4 13 15 16 17 15 16 17 15 16 17 2 13 2 13 6 14 6 14 18 19 20 18 19 20 4 14 4 14 21 22 23 21 22 23 -179.9769 -0.0086 0.0079 -179.9714 89.9994 -147.2605 -30.9624 -89.9705 32.7696 149.0677 0.0084 -179.7786 179.9758 0.1888 -59.248 -179.1474 60.9522 177.6492 57.7499 -62.1506 61.8515 -58.0479 -177.9483 -0.007 179.7806 179.9969 -0.2155 0.0063 -179.9022 -179.9975 0.094 89.6513 -149.8826 -30.822 -90.3448 30.1212 149.1819 -0.007 179.9015 179.9718 -0.1197 -0.0463 119.6332 -119.7138 179.9734 -60.3471 60.3059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3618 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00073 0.00142 0.00399 0.01404 0.01771 0.01859 0.02085 0.02233 0.02306 0.02627 0.03360 0.04455 0.05050 0.05604 0.05673 0.07120 0.07234 0.07324 0.08826 0.09594 0.12844 0.14707 0.15032 0.15414 0.15775 0.16001 0.16030 0.16069 0.16170 0.16619 0.16868 0.17357 0.20639 0.22639 0.22968 0.24007 0.24409 0.26883 0.28882 0.31038 0.33447 0.33465 0.33967 0.34018 0.34154 0.34217 0.34231 0.34260 0.34276 0.34315 0.34409 0.34926 0.35263 0.35483 0.36731 0.38806 0.44016 0.46161 0.48755 0.51291 0.54663 0.82837 RFO step: Lambda=-4.30512379D-08. 1 2 3 0.01797694 0.00039397 0.00000016 0.00038051 0.00000039 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.59632 2.58230 2.87014 2.67142 2.93051 2.09006 2.09033 2.68368 2.67109 2.86622 2.07173 2.68554 2.86546 2.07159 2.08599 2.08863 2.08917 2.09108 2.08508 2.08922 2.08063 2.09157 2.08926 2.06919 2.02152 2.13029 2.13122 1.95270 1.91867 1.89236 1.92043 1.89818 1.87972 2.04665 2.11257 2.12395 2.09508 2.08822 2.09988 2.12862 2.03943 2.11508 2.09653 2.10002 2.08663 1.91632 1.93499 1.93955 1.89497 1.88828 1.88846 1.93676 1.94778 1.94055 1.88111 1.86824 1.88623 1.91145 1.93894 1.94613 1.89068 1.90377 1.87150 -3.12425 -0.00112 0.00185 -3.12837 1.22950 -2.91447 -0.86380 -1.89362 0.24559 2.29627 -0.00084 3.13963 3.12113 -0.02158 -0.98998 -3.08382 1.09842 -3.12819 1.06116 -1.03979 1.09990 -0.99394 -3.09488 0.00201 -3.13846 -3.13497 0.00775 -0.00131 3.13673 3.13564 -0.00951 1.15669 -3.02813 -0.92064 -1.98008 0.11829 2.22578 -0.00063 -3.13870 3.12911 -0.00896 -0.14644 1.94142 -2.25520 3.00643 -1.18890 0.89766 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00027 -0.00030 0.00005 -0.00028 -0.00038 0.00002 0.00007 0.00010 -0.00019 -0.00009 0.00004 0.00016 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00014 -0.00007 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 -0.00019 -0.00002 0.00022 0.00024 -0.00008 -0.00012 0.00019 -0.00002 -0.00023 0.00002 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00005 0.00017 -0.00023 -0.00004 0.00012 -0.00008 -0.00008 -0.00005 0.00023 -0.00011 0.00002 -0.00001 0.00032 -0.00016 -0.00032 0.00004 0.00004 0.00009 -0.00009 0.00012 -0.00012 0.00024 -0.00014 -0.00001 -0.00025 0.00098 -0.00117 -0.00069 -0.00283 -0.00248 -0.00287 -0.00407 -0.00371 -0.00411 -0.00008 -0.00064 0.00123 0.00067 0.00123 0.00146 0.00136 0.00104 0.00127 0.00116 0.00122 0.00145 0.00134 -0.00064 -0.00007 -0.00066 -0.00009 0.00046 0.00051 0.00049 0.00054 0.00309 0.00326 0.00304 0.00307 0.00324 0.00302 0.00045 0.00040 -0.00005 -0.00010 0.00455 0.00487 0.00486 0.00502 0.00534 0.00533 -0.00042 0.00032 -0.00007 0.00036 0.00036 0.00001 -0.00007 -0.00018 0.00027 0.00010 -0.00001 -0.00019 -0.00008 0.00002 0.00003 -0.00002 0.00002 -0.00047 0.00002 0.00041 0.00011 0.00016 -0.00028 0.00004 0.00029 0.00002 -0.00035 -0.00022 0.00003 0.00002 -0.00018 0.00012 0.00026 -0.00001 -0.00014 0.00016 -0.00002 0.00001 0.00002 -0.00003 -0.00040 0.00043 0.00000 -0.00012 0.00013 0.00017 0.00004 -0.00018 0.00007 -0.00008 -0.00002 0.00031 0.00014 -0.00025 0.00095 -0.00029 -0.00087 0.00042 -0.00086 0.00059 -0.00159 0.00103 0.00036 0.00081 -0.00157 0.00206 0.00163 0.00465 0.00429 0.00462 0.00703 0.00667 0.00701 0.00039 0.00179 -0.00214 -0.00073 -0.00134 -0.00156 -0.00144 -0.00109 -0.00131 -0.00120 -0.00137 -0.00159 -0.00147 0.00032 -0.00109 -0.00159 -0.00300 0.00015 0.00042 0.00207 0.00235 -0.05185 -0.05034 -0.05152 -0.05385 -0.05234 -0.05352 -0.00138 -0.00165 -0.00093 -0.00120 -0.03074 -0.03297 -0.03270 -0.03116 -0.03340 -0.03312 -0.00015 0.00002 -0.00003 0.00009 -0.00002 0.00003 0.00000 -0.00008 0.00007 0.00001 0.00002 -0.00003 -0.00010 -0.00001 0.00002 0.00000 0.00002 -0.00033 -0.00005 0.00039 0.00008 0.00015 -0.00024 0.00001 0.00010 0.00000 -0.00012 0.00002 -0.00005 -0.00010 0.00001 0.00010 0.00003 0.00001 -0.00009 0.00009 0.00000 0.00006 -0.00006 0.00002 -0.00022 0.00020 -0.00004 0.00000 0.00004 0.00009 -0.00001 0.00005 -0.00005 -0.00006 -0.00003 0.00063 -0.00002 -0.00056 0.00100 -0.00026 -0.00078 0.00033 -0.00073 0.00048 -0.00135 0.00089 0.00035 0.00056 -0.00059 0.00089 0.00094 0.00182 0.00181 0.00175 0.00297 0.00296 0.00290 0.00031 0.00115 -0.00091 -0.00007 -0.00010 -0.00009 -0.00009 -0.00005 -0.00004 -0.00004 -0.00015 -0.00014 -0.00013 -0.00032 -0.00116 -0.00225 -0.00310 0.00061 0.00094 0.00256 0.00289 -0.04876 -0.04708 -0.04848 -0.05078 -0.04910 -0.05050 -0.00093 -0.00125 -0.00098 -0.00130 -0.02619 -0.02810 -0.02784 -0.02614 -0.02806 -0.02779 2.59617 2.58231 2.87011 2.67150 2.93049 2.09008 2.09033 2.68359 2.67116 2.86623 2.07175 2.68551 2.86536 2.07158 2.08601 2.08863 2.08918 2.09075 2.08503 2.08961 2.08072 2.09173 2.08902 2.06920 2.02162 2.13029 2.13110 1.95272 1.91861 1.89226 1.92044 1.89828 1.87974 2.04666 2.11248 2.12404 2.09508 2.08828 2.09982 2.12865 2.03921 2.11527 2.09648 2.10002 2.08668 1.91642 1.93498 1.93959 1.89492 1.88823 1.88843 1.93739 1.94776 1.93999 1.88210 1.86798 1.88545 1.91178 1.93821 1.94660 1.88934 1.90467 1.87185 -3.12368 -0.00170 0.00274 -3.12743 1.23132 -2.91267 -0.86205 -1.89065 0.24855 2.29917 -0.00053 3.14078 3.12022 -0.02165 -0.99008 -3.08391 1.09834 -3.12825 1.06111 -1.03982 1.09975 -0.99408 -3.09502 0.00169 -3.13962 -3.13722 0.00466 -0.00070 3.13767 3.13820 -0.00662 1.10793 -3.07521 -0.96911 -2.03086 0.06919 2.17528 -0.00156 -3.13995 3.12813 -0.01026 -0.17262 1.91331 -2.28304 2.98029 -1.21696 0.86987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.096869 0.017979 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.381905e-06 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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 2 6 3 5 8 11 12 5 7 9 13 7 10 14 15 16 17 18 19 20 21 22 23 1.3739 1.3665 1.5188 1.4137 1.5508 1.106 1.1062 1.4201 1.4135 1.5167 1.0963 1.4211 1.5163 1.0962 1.1039 1.1053 1.1055 1.1066 1.1034 1.1056 1.101 1.1068 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 8 8 11 5 5 7 2 2 4 1 1 7 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 3 5 5 8 11 12 11 12 12 7 9 9 4 13 13 7 10 10 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 118.556 115.8244 122.0567 122.1102 111.8815 109.9315 108.4242 110.0324 108.7579 107.6999 117.2646 121.0413 121.6936 120.0393 119.6465 120.3142 121.961 116.8508 121.1849 120.1223 120.3222 119.5552 109.7973 110.8665 111.1278 108.5738 108.1907 108.2007 110.9684 111.5999 111.1854 107.7794 107.0422 108.0732 109.5179 111.0933 111.5048 108.3282 109.0782 107.2293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 2 2 1 1 1 5 5 5 1 1 3 3 2 2 2 11 11 11 12 12 12 7 7 9 9 5 5 9 9 5 5 5 7 7 7 1 1 10 10 1 1 1 7 7 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 2 2 6 6 3 3 3 3 3 3 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 3 5 7 10 8 11 12 8 11 12 4 13 4 13 15 16 17 15 16 17 15 16 17 2 13 2 13 6 14 6 14 18 19 20 18 19 20 4 14 4 14 21 22 23 21 22 -179.0061 -0.064 0.106 -179.2426 70.4449 -166.9871 -49.4921 -108.4965 14.0715 131.5664 -0.048 179.8876 178.8277 -1.2366 -56.7218 -176.6897 62.935 -179.2323 60.7998 -59.5755 63.0195 -56.9484 -177.3237 0.115 -179.8203 -179.6205 0.4443 -0.075 179.7215 179.6587 -0.5448 66.2734 -173.4989 -52.7485 -113.4503 6.7774 127.5278 -0.036 -179.834 179.2846 -0.5134 -8.3901 111.2349 -129.2137 172.2559 -68.119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.351975 0.000000 2.420588 1.492056 0.000000 2.795437 2.378431 3.749586 0.000000 2.417762 1.385704 2.484936 1.390397 0.000000 1.351997 2.297558 3.653035 2.378378 2.728694 0.000000 2.417655 2.728678 4.220553 1.390481 2.405082 1.385515 0.000000 3.257729 2.506261 1.527203 4.527811 3.318605 4.433719 5.001499 0.000000 4.285995 3.753338 4.982080 1.490558 2.497199 3.753183 2.497169 5.671247 0.000000 2.420586 3.653014 4.839210 3.749524 4.220563 1.492050 2.484738 5.523565 4.981851 0.000000 3.279462 2.137452 1.096701 3.994672 2.636091 4.389133 4.725685 2.160173 5.012089 5.670465 0.000000 2.535610 2.123003 1.096922 4.462964 3.330532 3.860191 4.687411 2.150681 5.787890 4.805609 1.753183 0.000000 3.392934 2.157610 2.705030 2.159315 1.085461 3.813867 3.395852 3.395450 2.720241 5.305525 2.460263 3.678573 0.000000 3.391795 3.813830 5.305471 2.160987 3.396845 2.155878 1.085495 6.049479 2.722775 2.702144 5.795640 5.744340 4.306267 0.000000 3.080736 2.772652 2.176448 4.751758 3.752925 4.200007 4.949928 1.095262 5.995596 5.069888 3.077467 2.512284 4.075949 5.938174 0.000000 4.185199 3.449354 2.164485 5.539082 4.260736 5.433121 6.049658 1.094590 6.640117 6.465420 2.483400 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5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15974 0.83027 0.89033 0.73831 0.99941 1.08813 0.85527 0.01187 0.16679 0.27637 1.17440 0.81393 0.77346 0.32420 0.93345 0.89439 0.74919 -0.08176 0.05273 0.20204 1.17420 0.81417 0.72585 0.65409 0.87249 0.94359 0.88805 0.10465 0.20560 0.12545 1.17440 0.81396 0.76484 0.31828 0.93143 0.92755 0.73539 -0.17216 -0.16055 0.19073 1.17428 0.81394 0.74790 0.53342 0.92464 0.93908 0.80158 0.08933 0.22581 0.24899 1.17439 0.81400 0.77303 0.31666 0.88230 0.94341 0.75027 0.00586 -0.01093 0.20337 1.17427 0.81396 0.74671 0.53712 0.93802 0.92498 0.80345 0.25552 0.03906 0.24631 1.17423 0.81436 0.72917 0.66646 0.90835 0.93096 0.87946 0.19741 0.24201 0.14706 1.17415 0.81428 0.72550 0.71766 0.92212 0.90276 0.93226 0.21378 0.18218 0.22991 1.17415 0.81427 0.72712 0.70768 0.93851 0.89341 0.92493 0.23738 0.17889 0.20579 0.51866 0.27499 0.51439 0.25229 0.51946 0.22568 0.51913 0.22930 0.51326 0.24891 0.51581 0.26392 0.51558 0.26863 0.51102 0.24866 0.51367 0.25860 0.51362 0.25769 0.51029 0.23582 0.51237 0.26204 0.51236 0.26237 -1.2753 -1.8595 0.2970 2.2743 -55.4722 -58.8644 -62.4832 -2.0760 -1.1151 0.6756 3.4677 0.0755 -3.5433 -2.0760 -1.1151 0.6756 -9.4386 -5.0424 -2.9078 -8.1823 -0.0175 -2.9341 -1.7809 1.5127 -0.8130 1.2742 -1259.9554 -846.8934 -144.6849 7.6216 -13.0550 -3.3839 3.5809 -8.4438 -2.4076 -360.1252 -244.0582 -164.0811 0.0519 -2.3600 0.6987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373915 0.000000 2.452026 1.518810 0.000000 2.854520 2.454624 3.863273 0.000000 2.438805 1.413652 2.566660 1.420140 0.000000 1.366493 2.355812 3.717569 2.456354 2.777431 0.000000 2.437792 2.775513 4.293060 1.413479 2.419471 1.421127 0.000000 3.110197 2.543075 1.550759 4.751003 3.565117 4.351952 5.054261 0.000000 4.371231 3.851579 5.123548 1.516739 2.557092 3.859551 2.559512 5.999210 0.000000 2.457305 3.726311 4.902953 3.853597 4.293248 1.516336 2.559395 5.347180 5.118758 0.000000 3.367194 2.162251 1.106010 4.078077 2.666009 4.507425 4.814618 2.191613 5.101289 5.813585 0.000000 2.651483 2.142969 1.106156 4.512615 3.326587 3.966967 4.747948 2.175239 5.835448 4.946983 1.786268 0.000000 3.419456 2.175665 2.783437 2.188692 1.096311 3.873070 3.423776 3.769380 2.778156 5.388358 2.432703 3.629856 0.000000 3.416846 3.871070 5.387801 2.182715 3.424812 2.181341 1.096241 6.105280 2.785167 2.768449 5.899754 5.813088 4.349699 0.000000 2.813390 2.768058 2.186988 4.935367 3.964410 3.997149 4.928646 1.103857 6.298380 4.730066 3.102059 2.527572 4.422924 5.913218 0.000000 4.082334 3.501686 2.201695 5.768395 4.503783 5.379470 6.119458 1.105257 6.974974 6.310333 2.548919 2.504878 4.553436 7.181737 1.793691 0.000000 3.550492 2.837940 2.205220 4.612204 3.491967 4.598257 5.064691 1.105539 5.694473 5.688757 2.545191 3.103411 3.560137 6.071706 1.789599 1.790845 0.000000 4.873676 4.237110 5.377545 2.173974 2.921057 4.469690 3.248687 6.035839 1.106552 5.745649 5.283839 6.235180 2.917134 3.487956 6.393188 6.992109 5.535958 0.000000 4.889817 4.632422 6.012367 2.179465 3.473282 4.090686 2.674606 6.870124 1.103378 5.109213 6.092825 6.652085 3.843941 2.442789 7.046490 7.887167 6.593589 1.785368 0.000000 4.881487 4.184393 5.295705 2.175950 2.835428 4.531270 3.330043 6.350146 1.105565 5.836841 5.081712 5.939531 2.754344 3.617355 6.782111 7.235400 6.109650 1.778710 1.787902 0.000000 2.513354 3.885236 4.780415 4.605419 4.757850 2.151071 3.452543 5.042834 5.982165 1.101024 5.797420 4.679419 5.821227 3.821533 4.271201 5.903462 5.521453 6.554068 6.089915 6.666223 0.000000 3.142461 4.337741 5.527059 4.248573 4.804219 2.175387 2.938364 6.173981 5.393301 1.106813 6.374700 5.436546 5.880924 2.932787 5.618187 7.099410 6.589604 6.171255 5.253152 5.996168 1.789890 0.000000 3.252035 4.428829 5.659907 4.188359 4.826300 2.179609 2.835327 5.928391 5.283151 1.105587 6.555795 5.840630 5.908225 2.734642 5.265117 6.933214 6.109667 5.791428 5.129912 6.139564 1.797312 1.781083 0.000000 1.6338270 1.0703531 0.6865859 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3606 LenP2D= 12696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.40D-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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.710431114556 -404.799326494692 -0.088895380136 -404.945551704495 -0.146225209803 -404.945356402023 0.000195302472 -404.948607377637 -0.003250975614 -404.948753874042 -0.000146496405 -404.948766971784 -0.000013097742 -404.948768555694 -0.000001583910 -404.948774004107 -0.000005448413 -404.948774150447 -0.000000146341 -404.948774169803 -0.000000019356 -404.948774262092 -0.000000092288 -404.948774264082 -0.000000001990 -404.948774264252 -0.000000000171 -404.948774264265 -0.000000000013 -404.948774264266 -0.000000000001 -404.948774264 16 4.035338658188e+02 -1.959005131301e+03 6.412327599599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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. -5.01740833e-01 -7.31592431e-01 1.16834938e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003018524 0.005090574 -0.000538146 0.023420743 0.001684155 -0.007225233 0.009301398 0.003991454 -0.008051974 -0.014388337 -0.019068661 0.000683200 -0.002272696 -0.005712512 0.001688031 -0.001579948 0.026574275 0.002364602 -0.004635064 -0.005976370 0.001064114 0.004009125 -0.000348065 0.004057586 -0.005403424 -0.006737897 -0.003780292 0.000853145 0.010366060 -0.000176056 0.000952278 -0.006608048 -0.002205259 0.000309427 0.005545473 -0.001935445 0.003267434 -0.004942003 -0.001426347 -0.006030394 0.001026684 0.000278693 -0.001526550 0.004995183 0.002853495 0.007286383 -0.000281918 0.000126043 -0.001205812 -0.005571548 0.004195462 -0.002104587 -0.004859088 0.006498887 -0.006510365 0.000173615 0.000794283 0.002490358 -0.005950031 -0.000773970 0.003944748 0.001688076 -0.000632071 -0.007254595 0.002572801 -0.002963982 -0.005941790 0.002347790 0.005104379 0.026574275 0.006623306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.956984580832 -404.957602139097 -0.000617558265 -404.957602004592 0.000000134505 -404.957580544888 0.000021459704 -404.957580107614 0.000000437274 -404.957580773379 -0.000000665765 -404.957580778663 -0.000000005284 -404.957580780546 -0.000000001883 -404.957580780938 -0.000000000392 -404.957580780952 -0.000000000014 -404.957580780953 -0.000000000001 -404.957580781 11 4.028128971062e+02 -1.941084122836e+03 6.327323414393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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. 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57.392956 57.385027 57.384440 57.392430 57.385242 80.069531 4.028128971062D+02 PT1830.200S Fri Jun 9 02:10:51 2017 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 N C C C C C C C C C H H H H H H H H H H H H H -0.016489 0.163958 -0.508150 0.476128 -0.498968 0.147641 -0.479402 -0.689461 -0.814606 -0.802126 0.206355 0.233316 0.254853 0.251569 0.237830 0.220274 0.215788 0.240324 0.227732 0.228690 0.253881 0.225595 0.225269 0.00000 -9.90110 -9.89829 -9.89063 -9.88355 -9.87628 -0.85446 -0.73887 -0.71977 -0.66899 -0.64040 -0.62293 -0.57154 -0.52742 -0.51028 -0.44359 -0.43499 -0.39858 -0.38476 -0.37772 -0.36977 -0.36697 -0.35550 -0.34688 -0.33810 -0.32693 -0.31551 -0.30206 -0.29084 -0.28875 -0.23542 -0.21634 -0.19223 -0.04694 -0.03774 0.08175 0.09080 0.09450 0.10728 0.11819 0.11932 0.13854 0.14384 0.15158 0.16218 0.17003 0.17419 0.17875 0.17960 0.19249 0.19598 0.20478 0.20817 0.22539 0.24147 0.24397 0.24913 0.26312 0.26712 0.27945 0.28524 0.29615 0.30216 0.31407 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 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0.50693 0.26494 0.50823 0.26901 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 N C C C C C C C C C H H H H H H H H H H H H H -0.048925 0.183233 -0.489223 0.469388 -0.476137 0.145219 -0.479152 -0.678822 -0.805902 -0.789063 0.203123 0.223017 0.239226 0.237705 0.242790 0.214808 0.211239 0.235709 0.226514 0.232883 0.251476 0.228130 0.222763 0.00000 -5.29750054e-01 -6.85954458e-01 6.52209017e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3465 -1.7435 0.1658 2.2092 -55.5883 -57.5651 -63.0112 -1.8273 -1.2034 0.7341 3.1333 1.1564 -4.2897 -1.8273 -1.2034 0.7341 -10.4954 -0.7045 -4.5620 -10.1736 0.9938 -2.2234 -1.0072 3.0420 -1.1657 0.4403 -1305.1521 -871.5623 -146.7123 -28.0761 -17.9482 -34.3275 -17.7155 -5.6499 -25.3190 -369.2728 -254.1309 -169.6290 -7.8568 -0.7520 -12.1419 0 -404.9575808 3.043E-9 8.799E-6 2.3295063,0.8597702,-3.1892766,-1.3585664,-0.8946999,0.5457984 C01 [X(C9H13N1)] -0.5297501 -0.6859545 0.0652209 @ 0.000006416 0.000010079 -0.000008076 -0.000005033 -0.000023199 0.000019800 -0.000005818 0.000006157 -0.000011444 0.000001776 0.000000111 -0.000012289 0.000009338 0.000004912 0.000011802 -0.000019981 -0.000002058 -0.000007432 -0.000003569 0.000008248 -0.000003629 -0.000007102 0.000002163 0.000006529 -0.000022967 0.000021593 -0.000009059 -0.000002990 -0.000000756 0.000003496 0.000004661 0.000002587 0.000004068 0.000005563 -0.000004390 0.000001781 0.000001376 -0.000001743 0.000000498 0.000011129 -0.000005642 0.000003498 0.000001462 0.000001133 0.000000341 -0.000002315 0.000006597 0.000001562 0.000000047 0.000003964 0.000000209 0.000012362 -0.000024876 0.000004274 0.000020530 0.000001241 0.000006209 0.000002983 -0.000007327 0.000002322 -0.000006076 -0.000001676 -0.000002308 0.000002617 -0.000000605 -0.000007465 -0.000004408 0.000003487 -0.000004687 122.10300000000001 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000070760 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25394.inp" -scrdir="/scratch/" chk=000070760-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000101 0.000028 0.140183 0.036136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.082353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.5813091249 126 292 126 37 37 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 23 23 23 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373914 0.000000 2.452027 1.518810 0.000000 2.854520 2.454624 3.863273 0.000000 2.438805 1.413653 2.566660 1.420140 0.000000 1.366493 2.355812 3.717569 2.456354 2.777431 0.000000 2.437792 2.775514 4.293061 1.413479 2.419472 1.421127 0.000000 3.110198 2.543075 1.550759 4.751003 3.565118 4.351952 5.054261 0.000000 4.371231 3.851579 5.123548 1.516738 2.557092 3.859550 2.559512 5.999210 0.000000 2.457305 3.726311 4.902953 3.853597 4.293248 1.516336 2.559395 5.347180 5.118757 0.000000 3.367194 2.162251 1.106009 4.078077 2.666009 4.507424 4.814618 2.191613 5.101288 5.813584 0.000000 2.651483 2.142969 1.106156 4.512615 3.326587 3.966967 4.747948 2.175239 5.835447 4.946983 1.786267 0.000000 3.419456 2.175666 2.783437 2.188692 1.096310 3.873069 3.423776 3.769380 2.778156 5.388358 2.432703 3.629856 0.000000 3.416846 3.871070 5.387801 2.182715 3.424812 2.181341 1.096240 6.105280 2.785167 2.768448 5.899753 5.813088 4.349698 0.000000 2.813391 2.768057 2.186988 4.935367 3.964410 3.997149 4.928647 1.103857 6.298380 4.730067 3.102058 2.527572 4.422924 5.913218 0.000000 4.082334 3.501686 2.201695 5.768395 4.503782 5.379470 6.119458 1.105256 6.974974 6.310333 2.548918 2.504878 4.553436 7.181736 1.793691 0.000000 3.550493 2.837940 2.205220 4.612204 3.491967 4.598256 5.064691 1.105540 5.694473 5.688757 2.545191 3.103411 3.560137 6.071705 1.789599 1.790846 0.000000 4.873676 4.237110 5.377546 2.173974 2.921057 4.469689 3.248687 6.035840 1.106552 5.745649 5.283839 6.235180 2.917134 3.487956 6.393188 6.992109 5.535958 0.000000 4.889817 4.632422 6.012367 2.179465 3.473282 4.090685 2.674606 6.870125 1.103378 5.109213 6.092824 6.652085 3.843941 2.442788 7.046490 7.887166 6.593588 1.785368 0.000000 4.881487 4.184393 5.295704 2.175949 2.835427 4.531270 3.330043 6.350146 1.105565 5.836841 5.081712 5.939530 2.754343 3.617355 6.782110 7.235399 6.109649 1.778710 1.787902 0.000000 2.513353 3.885236 4.780415 4.605419 4.757850 2.151071 3.452543 5.042835 5.982164 1.101024 5.797419 4.679419 5.821227 3.821532 4.271201 5.903462 5.521452 6.554068 6.089915 6.666223 0.000000 3.142460 4.337740 5.527059 4.248572 4.804219 2.175387 2.938364 6.173981 5.393300 1.106813 6.374699 5.436546 5.880924 2.932786 5.618187 7.099410 6.589604 6.171254 5.253152 5.996167 1.789890 0.000000 3.252035 4.428829 5.659908 4.188360 4.826300 2.179609 2.835327 5.928392 5.283151 1.105587 6.555795 5.840631 5.908225 2.734642 5.265117 6.933214 6.109667 5.791428 5.129912 6.139564 1.797312 1.781083 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,10,3,7,5,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s1;s4s6;s3;s4;s6;s3;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6338272 1.0703531 0.6865859 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= 3741 NPrTT= 18777 LenC2= 3606 LenP2D= 12696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.40D-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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.737887612056 -404.816840425881 -0.078952813824 -404.952793491152 -0.135953065271 -404.953667114678 -0.000873623526 -404.957391420589 -0.003724305911 -404.957523155795 -0.000131735206 -404.957536222937 -0.000013067143 -404.957538710698 -0.000002487761 -404.957534904353 0.000003806346 -404.957534863840 0.000000040513 -404.957534994551 -0.000000130711 -404.957535019886 -0.000000025335 -404.957535022517 -0.000000002631 -404.957535022717 -0.000000000200 -404.957535022722 -0.000000000005 -404.957535022726 -0.000000000004 -404.957535023 16 4.028131985810e+02 -1.941084730471e+03 6.327326877423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33086499. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.57D-15 1.39D-09 XBig12= 1.94D+02 6.61D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 5.92D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 9.26D-02 4.04D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 1.49D-05 4.79D-04. 32 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 1.39D-09 4.48D-06. 3 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 1.95D-13 4.73D-08. 1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 1.91D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.491 -1.457 117.875 -5.039 0.832 65.051 215.682 -1.702 216.448 -16.920 1.622 102.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT687.200S Fri Jun 9 02:13:50 2017 -13.98087 -9.93765 -9.93338 -9.92611 -9.90160 -9.90108 -9.89829 -9.89062 -9.88355 -9.87628 -0.85445 -0.73887 -0.71976 -0.66898 -0.64040 -0.62293 -0.57154 -0.52742 -0.51028 -0.44359 -0.43498 -0.39858 -0.38475 -0.37772 -0.36976 -0.36696 -0.35550 -0.34688 -0.33810 -0.32693 -0.31551 -0.30205 -0.29084 -0.28875 -0.23542 -0.21635 -0.19222 -0.04693 -0.03774 0.08175 0.09083 0.09451 0.10729 0.11820 0.11934 0.13855 0.14385 0.15158 0.16220 0.17003 0.17419 0.17876 0.17960 0.19250 0.19599 0.20478 0.20819 0.22538 0.24147 0.24401 0.24912 0.26312 0.26713 0.27946 0.28525 0.29618 0.30216 0.31423 0.32890 0.34375 0.35972 0.37193 0.38339 0.39488 0.39850 0.40978 0.42530 0.43083 0.44740 0.45654 0.46603 0.47940 0.49254 0.52417 0.54257 0.59993 0.60748 0.63653 0.67430 0.68643 0.71974 0.78551 0.80249 0.85089 0.87833 0.90319 0.93690 0.96390 0.97853 0.98158 1.03883 1.05975 1.06193 1.07475 1.08948 1.10438 1.11139 1.12670 1.15156 1.17242 1.25386 1.27164 1.29096 1.35772 1.36781 1.47185 22.34700 22.51246 22.53594 22.60270 22.62536 22.64602 22.67261 22.69248 22.76014 31.56159 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 N C C C C C C C C C H H H H H H H H H H H H H -0.049097 0.183525 -0.489162 0.469423 -0.476386 0.145483 -0.479283 -0.678861 -0.805920 -0.789050 0.203098 0.222990 0.239274 0.237701 0.242796 0.214809 0.211235 0.235705 0.226517 0.232893 0.251456 0.228110 0.222743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.049097 0.183525 -0.063074 0.469423 -0.237112 0.145483 -0.241582 -0.010021 -0.110804 -0.086740 0.00000 -6.19581799e-01 -6.00155548e-01 1.06402175e-01 1.25491340e+02 -1.45741222e+00 1.17875204e+02 -5.03899208e+00 8.31565850e-01 6.50514308e+01 -56.2981 -13.1619 -4.6915 -0.0009 -0.0008 -0.0007 7.2841 22.6580 38.7323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.1952 22.1777 38.6448 119.7926 179.6214 204.1802 215.9389 262.1607 282.8720 313.9459 451.5418 508.4907 526.4557 535.5787 567.4802 625.0537 755.9980 785.1780 866.6637 891.0196 904.6329 928.1602 964.8886 976.8977 1012.4951 1037.1154 1045.3791 1049.5002 1068.2749 1075.3316 1160.6428 1212.2280 1247.1820 1303.1026 1309.6570 1350.4526 1379.9355 1388.5187 1397.4171 1401.6405 1418.3867 1462.9810 1464.2385 1469.1842 1470.9489 1472.2616 1473.5564 1489.1600 1564.7724 1599.3528 2979.4786 2981.2583 2981.5811 2994.9357 3049.7620 3060.0049 3060.2840 3078.5882 3088.0888 3093.7183 3114.2943 3127.5664 3130.2996 1.0210 1.0261 2.4448 3.1800 2.9175 1.2049 3.5757 2.5656 1.8794 3.1379 2.4875 5.6049 4.0909 3.2053 4.0605 3.1835 2.7905 1.2234 1.3596 2.8392 1.3508 3.0594 3.0955 2.2454 1.5445 2.4411 1.5553 1.6149 1.8513 1.6159 1.4306 1.4827 1.3742 1.5662 3.9053 3.3141 1.2422 1.3423 1.3611 2.2628 3.0305 1.1353 1.0908 1.0594 1.0621 1.0648 1.1157 1.0770 5.9879 5.6624 1.0373 1.0359 1.0372 1.0594 1.1016 1.0968 1.0970 1.1005 1.0993 1.1010 1.0982 1.0918 1.0930 0.0019 0.0003 0.0022 0.0269 0.0555 0.0296 0.0982 0.1039 0.0886 0.1822 0.2988 0.8539 0.6680 0.5417 0.7704 0.7328 0.9397 0.4444 0.6017 1.3281 0.6513 1.5529 1.6980 1.2625 0.9329 1.5470 1.0014 1.0480 1.2448 1.1009 1.1354 1.2837 1.2594 1.5670 3.9465 3.5610 1.3937 1.5248 1.5660 2.6192 3.5921 1.4317 1.3779 1.3474 1.3540 1.3598 1.4274 1.4071 8.6383 8.5337 5.4255 5.4246 5.4324 5.5989 6.0366 6.0512 6.0534 6.1454 6.1764 6.2089 6.2758 6.2923 6.3100 0.3163 0.4522 0.5888 2.2688 1.8547 0.5535 0.8380 1.4398 1.6063 4.1331 1.0676 2.3440 2.7103 3.0204 0.7881 0.8218 4.3693 2.1853 23.8883 7.8356 0.5444 6.9593 1.2688 6.8350 1.6326 3.4980 1.2137 21.4850 12.2661 3.1525 0.2776 4.3628 0.8299 1.0807 3.1636 0.4829 8.5475 27.0667 10.3324 2.8589 16.5280 24.6070 9.2651 20.4543 6.6831 11.7078 42.9829 15.0627 71.1227 93.8103 29.4770 47.7653 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