Gaussian 09 GINC-KIMIK2131 CBGUSER 000052796 EM64L-G09RevD.01 18-May-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 144.0937 0 1 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21864.inp" -scrdir="/scratch/" chk=000052796.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 000052796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 7 10 8 10 5 8 16 6 10 17 18 19 20 21 9 11 9 12 13 14 15 1.3492 1.3467 1.3492 1.3467 1.3721 1.4164 1.0129 1.3744 1.4119 1.013 1.019 1.0193 1.0191 1.0192 1.38 1.4919 1.38 1.0831 1.0947 1.095 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 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 7 8 5 5 8 6 6 10 3 3 18 4 4 20 1 1 9 2 2 3 7 7 8 1 1 2 7 7 7 13 13 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 10 8 16 16 10 17 17 18 19 19 20 21 21 9 11 11 3 9 9 8 12 12 2 4 4 13 14 15 14 15 15 114.9505 114.9599 121.555 119.2971 117.1796 121.7018 118.971 117.0408 108.6276 108.7065 105.9972 108.5934 108.6591 106.0078 123.7625 116.7076 119.5299 118.8389 123.7522 117.4089 115.6261 120.1958 124.1756 126.9488 116.5298 116.5214 110.3652 111.0556 110.3738 107.938 109.0897 107.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 10 10 8 8 8 8 16 16 5 5 16 16 10 10 17 17 6 6 17 17 1 1 11 11 1 1 1 9 9 9 2 2 3 3 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 7 7 10 10 8 8 10 10 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 11 2 4 3 9 1 4 18 19 18 19 2 9 2 9 20 21 20 21 1 2 1 2 8 12 8 12 13 14 15 13 14 15 7 12 7 12 -0.0043 179.9778 -0.0068 -179.9966 179.9958 0.0049 0.0065 179.9964 -154.8282 90.2627 41.5854 -73.3237 -166.1223 13.8691 -2.2045 177.787 -156.7189 88.4025 40.9651 -73.9135 13.8716 -166.1193 176.5118 -3.4792 0.0141 179.4668 -179.9676 -0.5149 -119.5759 0.0893 119.7609 60.407 -179.9277 -60.2562 -0.0144 -179.4426 179.9946 0.5664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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 21 21 21 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= 19176 LenC2= 3536 LenP2D= 12411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.87D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00684 0.00879 0.01470 0.01526 0.01611 0.01661 0.01699 0.02334 0.02344 0.02361 0.02372 0.02563 0.02826 0.03394 0.05022 0.07340 0.07415 0.15341 0.15895 0.15991 0.16004 0.16007 0.16020 0.16119 0.16205 0.17005 0.18067 0.21998 0.22214 0.23650 0.24826 0.25015 0.25307 0.25346 0.26209 0.33426 0.34252 0.34282 0.34292 0.35638 0.42041 0.43590 0.44458 0.44511 0.44643 0.45472 0.45574 0.45926 0.47648 0.49443 0.51686 0.52072 0.53257 0.54870 0.55624 0.64902 RFO step: Lambda=-3.20413275D-07. 1 2 3 0.00181035 0.00000415 0.00000000 0.00000590 0.00000493 0.00000493 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.59920 2.59505 2.58237 2.58814 2.63594 2.62856 1.93946 2.67224 2.62109 1.92544 1.93091 1.93142 1.94795 1.94785 2.66731 2.86181 2.69117 2.06067 2.08953 2.08051 2.08955 2.01888 2.01945 2.13274 2.12930 2.02098 2.16846 2.04881 2.06586 2.02306 2.02448 2.03380 1.92658 1.92664 1.90865 2.13283 2.03305 2.11731 1.99814 2.13550 2.14955 2.04217 2.14081 2.10021 2.21755 2.04761 2.01803 1.93793 1.91476 1.93797 1.90032 1.87147 1.90031 -0.00008 -3.14141 0.00122 -3.14154 -3.14111 0.00066 -0.00150 3.14124 -1.91680 1.88583 1.24537 -1.23519 -3.12884 0.01257 -0.00663 3.13478 -1.04528 1.06694 2.08480 -2.08617 -0.00427 3.13629 -3.13424 0.00632 -0.00061 -3.14142 3.14071 -0.00010 -2.10074 0.00061 2.10199 1.04111 -3.14072 -1.03934 0.00030 3.14113 -3.14110 -0.00026 -0.00002 0.00003 0.00008 0.00001 -0.00005 -0.00002 -0.00002 0.00029 -0.00001 0.00000 -0.00004 -0.00009 -0.00004 -0.00002 -0.00007 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00006 -0.00003 -0.00006 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00001 0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00017 0.00010 -0.00005 -0.00001 -0.00008 0.00003 0.00067 -0.00011 0.00001 -0.00006 -0.00001 0.00007 0.00020 0.00010 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00008 0.00010 0.00004 0.00007 -0.00002 -0.00004 -0.00005 0.00007 0.00039 0.00003 0.00041 -0.00070 -0.00006 -0.00013 0.00009 -0.00001 -0.00008 -0.00004 -0.00009 0.00013 -0.00001 -0.00001 0.00002 -0.00002 -0.00010 0.00013 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00001 -0.00026 -0.00020 -0.00005 -0.00022 -0.00033 -0.00045 0.00040 0.00056 0.00008 -0.00125 -0.00285 -0.00418 -0.00142 -0.00130 0.00134 0.00146 -0.00285 -0.00349 0.00132 0.00067 0.00188 0.00174 -0.00230 -0.00244 0.00020 -0.00024 0.00013 -0.00031 -0.00028 -0.00023 -0.00023 -0.00022 -0.00017 -0.00016 0.00018 0.00061 0.00005 0.00048 0.00000 0.00002 0.00007 0.00000 -0.00020 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00009 -0.00019 -0.00011 -0.00011 -0.00010 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00012 0.00017 -0.00024 0.00011 -0.00008 -0.00005 0.00016 0.00045 0.00024 0.00062 0.00065 -0.00006 0.00057 -0.00006 0.00001 0.00005 -0.00006 0.00005 0.00000 0.00005 -0.00001 -0.00004 0.00004 0.00009 -0.00014 0.00004 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00024 -0.00006 -0.00029 -0.00001 0.00009 -0.00018 0.00026 -0.00001 0.00379 0.00169 0.00107 -0.00103 -0.00199 -0.00172 0.00057 0.00084 -0.00291 -0.00180 0.00001 0.00112 0.00104 0.00129 -0.00191 -0.00166 -0.00018 -0.00018 0.00014 0.00013 -0.00031 -0.00026 -0.00030 -0.00061 -0.00055 -0.00060 0.00014 0.00015 -0.00014 -0.00014 -0.00006 0.00019 0.00016 -0.00005 -0.00021 -0.00007 -0.00002 0.00071 -0.00007 0.00001 -0.00015 -0.00020 -0.00004 0.00009 0.00000 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00019 -0.00019 0.00007 -0.00010 -0.00009 0.00024 0.00084 0.00026 0.00103 -0.00005 -0.00012 0.00045 0.00003 0.00000 -0.00003 -0.00010 -0.00004 0.00014 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00008 -0.00004 0.00001 -0.00002 -0.00026 -0.00035 -0.00023 -0.00024 -0.00062 0.00066 0.00055 0.00387 0.00044 -0.00178 -0.00521 -0.00341 -0.00303 0.00191 0.00229 -0.00575 -0.00530 0.00133 0.00178 0.00293 0.00303 -0.00421 -0.00411 0.00002 -0.00042 0.00027 -0.00017 -0.00059 -0.00048 -0.00053 -0.00082 -0.00072 -0.00076 0.00032 0.00075 -0.00010 0.00034 2.59914 2.59524 2.58253 2.58809 2.63574 2.62849 1.93944 2.67295 2.62102 1.92545 1.93076 1.93122 1.94791 1.94793 2.66731 2.86188 2.69115 2.06068 2.08953 2.08050 2.08955 2.01884 2.01944 2.13293 2.12911 2.02105 2.16836 2.04872 2.06610 2.02390 2.02474 2.03483 1.92653 1.92653 1.90910 2.13285 2.03305 2.11729 1.99804 2.13546 2.14968 2.04221 2.14079 2.10019 2.21757 2.04760 2.01801 1.93796 1.91472 1.93793 1.90040 1.87143 1.90032 -0.00010 3.14152 0.00087 3.14142 -3.14136 0.00003 -0.00084 -3.14140 -1.91293 1.88627 1.24359 -1.24040 -3.13225 0.00954 -0.00472 3.13708 -1.05103 1.06164 2.08613 -2.08438 -0.00134 3.13932 -3.13846 0.00221 -0.00058 3.14134 3.14098 -0.00028 -2.10133 0.00013 2.10146 1.04029 -3.14144 -1.04011 0.00062 -3.14130 -3.14119 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000040 0.005962 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.989091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 7 10 8 10 5 8 16 6 10 17 18 19 20 21 9 11 9 12 13 14 15 1.3754 1.3732 1.3665 1.3696 1.3949 1.391 1.0263 1.4141 1.387 1.0189 1.0218 1.0221 1.0308 1.0308 1.4115 1.5144 1.4241 1.0905 1.1057 1.101 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 8 5 5 8 6 6 10 3 3 18 4 4 20 1 1 9 2 2 3 7 7 8 1 1 2 7 7 7 13 13 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 10 8 16 16 10 17 17 18 19 19 20 21 21 9 11 11 3 9 9 8 12 12 2 4 4 13 14 15 14 15 15 115.6732 115.7061 122.1971 121.9997 115.7936 124.2437 117.3883 118.3648 115.9127 115.9943 116.5283 110.3849 110.3886 109.3578 122.2019 116.4849 121.3132 114.485 122.3551 123.1599 117.0074 122.6592 120.3333 127.0563 117.3193 115.6244 111.035 109.7074 111.0378 108.8801 107.2274 108.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 10 10 8 8 8 8 16 16 5 5 16 16 10 10 17 17 6 6 17 17 1 1 11 11 1 1 1 9 9 9 2 2 3 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 7 7 10 10 8 8 10 10 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 11 2 4 3 9 1 4 18 19 18 19 2 9 2 9 20 21 20 21 1 2 1 2 8 12 8 12 13 14 15 13 14 15 7 12 7 -0.0046 180.0105 0.0697 180.003 -179.9726 0.0377 -0.0859 -180.0202 -109.8245 108.0503 71.3543 -70.7709 -179.2695 0.7201 -0.3798 179.6099 -59.8902 61.1312 119.4502 -119.5285 -0.2446 179.6964 -179.579 0.362 -0.0347 180.01 179.9494 -0.0059 -120.3636 0.035 120.4349 59.6514 -179.95 -59.5501 0.0172 -180.0263 -179.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409810 0.000000 4.145754 2.381212 0.000000 2.346387 2.346277 4.727287 0.000000 4.993764 3.633812 1.372094 5.949365 0.000000 2.750886 3.610819 5.962724 1.374437 7.127421 0.000000 1.349244 2.729269 3.628954 3.559142 4.158768 4.094143 0.000000 2.729460 1.349242 1.416383 3.559147 2.433685 4.697372 2.335858 0.000000 2.407164 2.407075 2.389610 4.097174 2.785303 4.959335 1.380002 1.380033 0.000000 1.346665 1.346659 3.580943 1.411909 4.698956 2.433537 2.273081 2.273193 2.685265 0.000000 2.419798 4.220864 4.871219 4.766024 5.106379 4.984742 1.491856 3.717441 2.481830 3.635661 0.000000 3.374604 3.401298 2.665080 5.179715 2.500521 6.009245 2.140322 2.181009 1.083086 3.767859 2.684578 0.000000 3.142239 4.721459 5.083509 5.430045 5.197627 5.639741 2.135591 4.074142 2.792081 4.268393 1.094723 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|20 H 1S|2S|21 H 1S|2S 1.15967 0.83034 0.88723 0.71172 1.10425 0.96169 0.90011 0.19901 -0.03284 0.29587 1.15953 0.83057 0.87000 0.69625 0.91424 1.13769 0.94584 -0.10320 0.31057 0.31918 1.15905 0.83128 0.81813 0.70499 0.89841 0.96322 1.25678 0.08067 0.17803 0.50442 1.15907 0.83129 0.82222 0.69025 0.89926 0.96739 1.24889 0.07613 0.16945 0.50357 1.15941 0.83096 0.85542 0.78735 0.85985 1.19262 0.99580 0.12709 0.49387 0.19512 1.15944 0.83091 0.86020 0.78274 0.84363 1.19972 0.99608 0.11519 0.47826 0.18939 1.17442 0.81400 0.77471 0.31264 0.90584 0.93196 0.73080 0.02883 -0.11901 0.21597 1.17441 0.81413 0.78013 0.22326 0.84398 0.93311 0.78321 -0.08817 0.14323 0.18996 1.17415 0.81412 0.74264 0.48336 0.94902 0.91206 0.84677 0.14512 0.09754 0.26357 1.17436 0.81430 0.78083 0.25801 0.86308 0.89244 0.79958 0.05668 0.24088 0.19232 1.17416 0.81427 0.72782 0.70358 0.95121 0.88055 0.92456 0.26056 0.15122 0.20238 0.51060 0.20663 0.51192 0.26155 0.50996 0.23224 0.51203 0.26217 0.50103 0.20818 0.50189 0.20537 0.50900 0.20693 0.51089 0.21519 0.51130 0.21759 0.51190 0.22181 -2.1884 -3.5220 0.2116 4.1519 -43.4891 -57.1012 -64.8981 -3.3611 7.0827 -0.0028 11.6737 -1.9385 -9.7353 -3.3611 7.0827 -0.0028 -14.9209 -12.6151 -0.2269 -0.2469 -81.0838 1.4563 1.0482 -1.6969 0.3219 -1.6168 -1188.0306 -785.0263 -80.2394 -7.3146 63.9834 -0.2480 -0.2500 6.7684 0.0173 -322.2388 -268.4558 -153.4472 -1.0916 -5.2079 -0.5957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455251 0.000000 4.181833 2.319010 0.000000 2.357533 2.332953 4.651705 0.000000 5.109081 3.628875 1.394882 5.947024 0.000000 2.813466 3.671420 5.977486 1.414086 7.218065 0.000000 1.375438 2.798289 3.721799 3.591705 4.318787 4.187886 0.000000 2.793122 1.366531 1.390972 3.567143 2.438883 4.789623 2.417839 0.000000 2.439930 2.445084 2.475861 4.109851 2.913227 5.050993 1.411478 1.424106 0.000000 1.373242 1.369585 3.561801 1.387023 4.752017 2.476055 2.326849 2.316632 2.722904 0.000000 2.458270 4.311972 5.023037 4.815726 5.344427 5.083633 1.514403 3.829146 2.550984 3.704640 0.000000 3.435574 3.422648 2.744746 5.199966 2.619863 6.122836 2.200581 2.187631 1.090459 3.813140 2.812211 0.000000 3.199877 4.832423 5.267117 5.500237 5.417712 5.805158 2.172132 4.201488 2.873488 4.357811 1.105732 2.873334 0.000000 2.506625 4.773263 5.861875 4.737214 6.328094 4.691407 2.151745 4.569045 3.447974 3.876122 1.100959 3.868521 1.795161 0.000000 3.200340 4.831841 5.265890 5.500712 5.411368 5.804394 2.172173 4.200653 2.872875 4.358070 1.105740 2.872235 1.780314 1.795165 0.000000 4.681029 2.425078 1.026316 4.635528 2.125150 6.031401 4.474406 2.056815 3.365199 3.789284 5.868865 3.754603 6.162966 6.624964 6.159933 0.000000 3.276704 2.486520 4.688603 1.018898 6.058891 2.088873 4.397655 3.845009 4.673877 2.074800 5.719807 5.742571 6.372026 5.719620 6.370558 4.447793 0.000000 5.715892 4.239875 2.058022 6.534356 1.021793 7.806818 4.905566 3.103798 3.524635 5.364266 5.862313 3.142843 5.759028 6.859465 6.013684 2.603885 6.617689 0.000000 5.699734 4.228262 2.059124 6.519217 1.022064 7.788752 4.890995 3.094602 3.513750 5.349588 5.847565 3.135869 6.008676 6.842858 5.737029 2.602138 6.602475 1.738264 0.000000 2.794817 4.020787 6.251570 2.019328 7.422442 1.030812 4.114898 5.008780 5.098755 2.767275 4.841632 6.130747 5.693489 4.356117 5.424262 6.393090 2.763624 8.101489 7.900818 0.000000 2.807035 4.027815 6.260236 2.019330 7.435811 1.030756 4.128186 5.018395 5.110891 2.774841 4.856080 6.143535 5.438796 4.370507 5.707569 6.401448 2.763997 7.933735 8.098126 1.682084 0.000000 1.6732154 0.7517168 0.5235763 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 19176 LenC2= 3530 LenP2D= 12371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -524.071525517770 -524.111567214155 -0.040041696384 -524.262635590933 -0.151068376778 -524.274126717066 -0.011491126133 -524.284848118422 -0.010721401356 -524.286056833410 -0.001208714988 -524.286133215515 -0.000076382106 -524.286142109025 -0.000008893510 -524.286091670208 0.000050438817 -524.286091411233 0.000000258976 -524.286091955048 -0.000000543816 -524.286091981759 -0.000000026710 -524.286091986941 -0.000000005182 -524.286091987116 -0.000000000176 -524.286091987156 -0.000000000040 -524.286091987158 -0.000000000001 -524.286091987 16 5.226938222036e+02 -2.446902175959e+03 7.886027299019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60970908e-01 -1.38564933e+00 8.32633248e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012230929 0.007951215 0.000829224 -0.008148075 -0.021773230 0.000296057 0.055536504 -0.016487001 0.009901662 -0.046468485 -0.004966219 -0.007908686 -0.027745349 0.006776239 -0.008070795 0.028650773 0.002588301 0.007434174 0.010915752 0.022611222 -0.000495822 -0.044757138 -0.026325310 0.004170364 -0.007798078 0.022485997 -0.000719583 0.036945493 -0.012597162 -0.004498706 0.006295202 0.008581791 -0.000097959 -0.006189307 -0.002697133 0.000507544 -0.004859099 0.004514400 0.004262328 0.004470173 -0.000714560 -0.000261807 -0.005205828 0.004573817 -0.003759014 0.006888274 -0.011608721 -0.002211643 -0.009663366 -0.010472218 0.001581684 -0.008629479 0.004949672 0.013762772 -0.005974987 0.009021432 -0.016937625 0.008425022 0.002988227 -0.013900167 0.005081070 0.010599242 0.016115997 0.055536504 0.015803147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -524.323574750893 -524.323613458276 -0.000038707383 -524.323613800124 -0.000000341849 -524.323613935282 -0.000000135158 -524.323614047454 -0.000000112173 -524.323614062058 -0.000000014603 -524.323614062093 -0.000000000035 -524.323614062197 -0.000000000104 -524.323614062208 -0.000000000011 -524.323614062 9 5.219357095568e+02 -2.431756808693e+03 7.814034040302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.042674 -14.026945 -14.023691 -14.004232 -13.980088 -13.974381 -9.983774 -9.973535 -9.941355 -9.886292 -9.882945 -0.924557 -0.909379 -0.864703 -0.803969 -0.748497 -0.706148 -0.682505 -0.638455 -0.568056 -0.554216 -0.507818 -0.485427 -0.478105 -0.452007 -0.444722 -0.430629 -0.418781 -0.393228 -0.382399 -0.353229 -0.339015 -0.328574 -0.301465 -0.252545 -0.242309 -0.214625 -0.204079 -0.198760 -0.184891 -0.176913 -0.037753 -0.013306 0.049239 0.070877 0.079296 0.097506 0.098267 0.111823 0.129054 0.136789 0.143191 0.155345 0.158646 0.169531 0.179255 0.198481 0.205652 0.223517 0.238762 0.255951 0.259972 0.279628 0.292728 0.302535 0.306568 0.329783 0.344731 0.349747 0.374066 0.377782 0.394567 0.396189 0.423258 0.430688 0.436414 0.444016 0.458660 0.481023 0.498181 0.508560 0.516286 0.539966 0.540522 0.547123 0.567632 0.575479 0.614635 0.641914 0.649531 0.651194 0.681463 0.703834 0.705991 0.741870 0.807649 0.834796 0.862167 0.882545 0.891823 0.916825 0.932268 0.936496 0.950167 0.961255 0.992928 1.016538 1.050801 1.073972 1.132110 1.149613 1.245659 1.265403 1.299941 1.375825 1.396213 1.432734 1.488351 1.525876 22.358311 22.473836 22.536420 22.637915 22.720057 31.397553 31.427707 31.485480 31.493096 31.557492 31.572883 22.047566 22.047127 22.051099 22.050538 22.045828 22.046045 15.957175 15.957081 15.957287 15.953808 15.955487 1.897622 1.964713 1.927508 2.032256 1.898039 2.035794 1.732643 1.539733 1.739428 1.700060 1.486748 1.655499 1.321469 1.642544 1.302607 1.631145 1.665971 1.393086 1.059897 1.097124 1.504200 1.212072 1.399231 1.368898 1.860965 1.723554 1.754137 1.824831 1.896780 1.630259 1.734755 1.834995 1.573082 1.582436 1.531881 1.559822 1.998642 1.098195 1.339982 1.319983 1.702680 1.676389 1.373201 1.710007 1.464073 1.082202 1.615040 1.810913 1.924524 1.569419 1.212707 1.268287 1.284209 1.960127 1.385118 1.895758 1.403402 2.301490 2.183107 1.884494 1.473480 1.977879 2.748190 1.575350 2.326116 2.646559 2.146957 2.384196 2.673834 2.103184 1.791797 2.010216 1.997025 1.938832 2.749122 2.704086 2.998429 1.871938 2.412726 2.141555 1.943751 2.312458 2.108753 2.255346 2.661827 2.510365 2.772328 2.818973 2.831061 3.125430 3.051406 2.782856 2.714086 3.337722 2.964315 2.777925 2.617132 2.533899 2.648269 2.884407 3.181098 2.826826 2.858574 3.423306 3.892642 3.619125 3.936689 3.972901 57.407150 57.401841 57.406710 57.389856 57.388780 80.085063 80.089066 80.055182 80.055622 80.072908 80.070481 5.219357095568D+02 PT1269.700S 2017-05-18T06:26:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N N C C C C C H H H H H H H H H H -0.017059 -0.080672 -0.394970 -0.367511 -0.497482 -0.455558 0.229830 0.202758 -0.428360 -0.072489 -0.790311 0.282778 0.226525 0.257795 0.225804 0.290792 0.292739 0.284074 0.273918 0.271105 0.266295 0.00000 -13.97438 -9.98377 -9.97354 -9.94136 -9.88629 -9.88294 -0.92456 -0.90938 -0.86470 -0.80397 -0.74850 -0.70615 -0.68250 -0.63845 -0.56806 -0.55422 -0.50782 -0.48543 -0.47811 -0.45201 -0.44472 -0.43063 -0.41878 -0.39323 -0.38240 -0.35323 -0.33901 -0.32857 -0.30146 -0.25254 -0.24231 -0.21462 -0.20408 -0.19876 -0.18489 -0.17691 -0.03775 -0.01331 0.04924 0.07088 0.07930 0.09751 0.09827 0.11182 0.12905 0.13679 0.14319 0.15534 0.15865 0.16953 0.17925 0.19848 0.20565 0.22352 0.23876 0.25595 0.25997 0.27963 0.29273 0.30254 0.30657 0.32978 0.34473 0.34975 0.37407 0.37778 0.39457 0.39619 0.42326 0.43069 0.43641 0.44402 0.45866 0.48102 0.49818 0.50856 0.51629 0.53997 0.54052 0.54712 0.56763 0.57548 0.61463 0.64191 0.64953 0.65119 0.68146 0.70383 0.70599 0.74187 0.80765 0.83480 0.86217 0.88255 0.89182 0.91682 0.93227 0.93650 0.95017 0.96126 0.99293 1.01654 1.05080 1.07397 1.13211 1.14961 1.24566 1.26540 1.29994 1.37582 1.39621 1.43273 1.48835 1.52588 22.35831 22.47384 22.53642 22.63792 22.72006 31.39755 31.42771 31.48548 31.49310 31.55749 31.57288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04267 -14.02695 -14.02369 -14.00423 -13.98009 -13.97438 -9.98377 -9.97354 -9.94136 -9.88629 -9.88294 -0.92456 -0.90938 -0.86470 -0.80397 -0.74850 -0.70615 -0.68250 -0.63845 -0.56806 -0.55422 -0.50782 -0.48543 -0.47811 -0.45201 -0.44472 -0.43063 -0.41878 -0.39323 -0.38240 -0.35323 -0.33901 -0.32857 -0.30146 -0.25254 -0.24231 -0.21462 -0.20408 -0.19876 -0.18489 -0.17691 -0.03775 -0.01331 0.04924 0.07088 0.07930 0.09751 0.09827 0.11182 0.12905 0.13679 0.14319 0.15534 0.15865 0.16953 0.17925 0.19848 0.20565 0.22352 0.23876 0.25595 0.25997 0.27963 0.29273 0.30254 0.30657 0.32978 0.34473 0.34975 0.37407 0.37778 0.39457 0.39619 0.42326 0.43069 0.43641 0.44402 0.45866 0.48102 0.49818 0.50856 0.51629 0.53997 0.54052 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|20 H 1S|2S|21 H 1S|2S 1.15971 0.83038 0.88187 0.72521 1.09213 0.93821 0.91393 0.26553 -0.02198 0.33001 1.15961 0.83051 0.87235 0.72238 0.90433 1.12233 0.94308 -0.08177 0.32080 0.32755 1.15907 0.83129 0.81650 0.70857 0.88564 0.96750 1.25360 0.06987 0.18874 0.48561 1.15909 0.83129 0.82021 0.69836 0.88448 0.98076 1.23905 0.09385 0.15802 0.48630 1.15915 0.83145 0.82298 0.73054 0.87894 1.24338 0.97517 0.17282 0.55256 0.19971 1.15941 0.83104 0.85034 0.76754 0.92614 1.13152 0.97357 0.29260 0.38408 0.19185 1.17451 0.81407 0.77458 0.34448 0.88852 0.91317 0.72499 0.02487 -0.12915 0.21395 1.17447 0.81413 0.78401 0.23527 0.84419 0.92468 0.76437 -0.09717 0.11256 0.19257 1.17423 0.81420 0.74102 0.50102 0.93249 0.88717 0.84590 0.15129 0.10531 0.27949 1.17442 0.81430 0.78277 0.25260 0.86734 0.88234 0.78797 0.08020 0.22421 0.19790 1.17420 0.81430 0.72600 0.71735 0.94455 0.86842 0.92133 0.25132 0.14984 0.21047 0.50854 0.22658 0.50721 0.26478 0.50770 0.24538 0.50722 0.26490 0.49075 0.20465 0.49095 0.18134 0.49744 0.20043 0.49734 0.20102 0.49881 0.20514 0.49890 0.20506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N N C C C C C H H H H H H H H H H -0.115015 -0.121189 -0.366401 -0.351410 -0.566697 -0.508093 0.256002 0.250919 -0.432125 -0.064059 -0.777780 0.264879 0.228014 0.246916 0.227884 0.304593 0.327702 0.302131 0.301636 0.296052 0.296041 0.00000 -1.52285030e+00 -7.59523446e-03 -9.00988583e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8707 -0.0193 -0.2290 3.8775 -51.6856 -60.9314 -64.2448 7.8445 0.7153 0.4304 7.2684 -1.9775 -5.2909 7.8445 0.7153 0.4304 -87.7094 7.1924 -3.0694 -14.6201 -2.9060 -4.8423 -2.1276 3.1478 -1.6180 -0.3868 -1468.8161 -815.5479 -82.1667 193.2060 -34.3268 3.9779 0.0830 -32.8287 0.0719 -435.7146 -251.0535 -162.2043 8.6574 -13.6071 2.7399 0 -524.3236141 6.528E-9 8.078E-5 5.4038495,-1.4702286,-3.9336209,5.8322253,0.5317886,0.3199728 C01 [X(C5H10N6)] -1.5228503 -0.0075952 -0.0900989 @ -0.000000863 0.000055071 0.000030126 0.000053532 -0.000084947 0.000036648 0.000036355 0.000045826 -0.000134543 -0.000332305 -0.000127713 -0.000064980 -0.000133841 -0.000125743 0.000027969 0.000326566 0.000192673 -0.000000881 -0.000060770 -0.000064306 -0.000012611 -0.000086245 0.000100949 -0.000004637 0.000081656 -0.000009129 0.000009755 0.000018304 0.000016418 -0.000029732 0.000023187 0.000029110 0.000009808 -0.000005988 -0.000008851 0.000010638 -0.000004580 -0.000002531 -0.000007777 -0.000007239 -0.000009864 0.000001118 0.000000546 -0.000004002 0.000004603 -0.000035222 0.000022403 0.000026684 0.000029455 -0.000001470 0.000040362 0.000062869 0.000054483 -0.000001502 0.000090995 0.000017178 0.000047664 -0.000022053 -0.000050523 0.000002948 -0.000034356 -0.000045031 0.000008339 144.0937 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052796 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0937 0 1 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23525.inp" -scrdir="/scratch/" chk=000052796-Freq.chk nprocshared=8 mem=31GB #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 000052796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000351 0.000084 0.021026 0.007299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.763620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.0940770218 130 304 130 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 21 21 21 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 0 144.0937 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455251 0.000000 4.181833 2.319010 0.000000 2.357533 2.332952 4.651705 0.000000 5.109081 3.628875 1.394882 5.947023 0.000000 2.813466 3.671420 5.977486 1.414087 7.218066 0.000000 1.375438 2.798289 3.721799 3.591705 4.318787 4.187886 0.000000 2.793122 1.366531 1.390972 3.567142 2.438884 4.789623 2.417838 0.000000 2.439930 2.445084 2.475861 4.109850 2.913228 5.050993 1.411478 1.424107 0.000000 1.373242 1.369584 3.561801 1.387022 4.752017 2.476056 2.326849 2.316631 2.722903 0.000000 2.458270 4.311972 5.023037 4.815726 5.344427 5.083633 1.514403 3.829146 2.550984 3.704640 0.000000 3.435574 3.422649 2.744747 5.199966 2.619863 6.122836 2.200581 2.187632 1.090459 3.813140 2.812211 0.000000 3.199877 4.832424 5.267118 5.500237 5.417713 5.805157 2.172132 4.201489 2.873488 4.357811 1.105731 2.873335 0.000000 2.506624 4.773262 5.861875 4.737213 6.328095 4.691406 2.151745 4.569045 3.447974 3.876122 1.100959 3.868521 1.795161 0.000000 3.200340 4.831842 5.265891 5.500712 5.411368 5.804394 2.172174 4.200653 2.872875 4.358070 1.105740 2.872236 1.780314 1.795165 0.000000 4.681029 2.425079 1.026316 4.635528 2.125149 6.031402 4.474406 2.056816 3.365199 3.789284 5.868865 3.754603 6.162966 6.624964 6.159934 0.000000 3.276704 2.486520 4.688603 1.018899 6.058892 2.088874 4.397655 3.845009 4.673877 2.074800 5.719807 5.742572 6.372026 5.719620 6.370558 4.447794 0.000000 5.715892 4.239875 2.058022 6.534355 1.021793 7.806818 4.905566 3.103798 3.524635 5.364265 5.862312 3.142843 5.759029 6.859465 6.013684 2.603885 6.617689 0.000000 5.699734 4.228262 2.059124 6.519216 1.022064 7.788752 4.890994 3.094602 3.513750 5.349588 5.847565 3.135869 6.008676 6.842858 5.737029 2.602138 6.602475 1.738263 0.000000 2.794817 4.020786 6.251570 2.019328 7.422442 1.030811 4.114898 5.008780 5.098755 2.767275 4.841632 6.130747 5.693489 4.356117 5.424262 6.393091 2.763624 8.101488 7.900818 0.000000 2.807035 4.027815 6.260237 2.019330 7.435812 1.030755 4.128187 5.018395 5.110892 2.774842 4.856080 6.143536 5.438796 4.370506 5.707570 6.401448 2.763997 7.933735 8.098126 1.682084 0.000000 C5H10N6 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 0 144.0937 AuxInfo=1/0/N:11,9,7,8,10,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:21N2N2NNNNC3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4;s1;s2s3;s7s8;s1s2s4;s7;s9;s11;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6732155 0.7517167 0.5235763 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= 19176 LenC2= 3530 LenP2D= 12371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -524.130360635206 -524.161265297942 -0.030904662736 -524.300995568640 -0.139730270697 -524.310684999423 -0.009689430783 -524.322327928281 -0.011642928859 -524.323430926200 -0.001102997918 -524.323523638241 -0.000092712042 -524.323531939913 -0.000008301672 -524.323532710944 -0.000000771030 -524.323617031649 -0.000084320705 -524.323617204313 -0.000000172664 -524.323617193026 0.000000011288 -524.323617252640 -0.000000059614 -524.323617257807 -0.000000005167 -524.323617257912 -0.000000000105 -524.323617257928 -0.000000000017 -524.323617257933 -0.000000000004 -524.323617258 17 5.219357026568e+02 -2.431756756281e+03 7.814033593439e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.89D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 8.45D+01 1.85D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 3.02D-01 8.69D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 1.90D-04 1.65D-03. 43 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 2.57D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 4.02D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 4.25D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.553 0.949 107.030 0.016 0.057 54.054 262.716 1.351 197.225 -0.085 0.194 82.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438S 2017-05-18T06:27:15.000+02:00 -14.04267 -14.02695 -14.02369 -14.00423 -13.98009 -13.97438 -9.98378 -9.97354 -9.94136 -9.88629 -9.88294 -0.92456 -0.90938 -0.86470 -0.80397 -0.74850 -0.70615 -0.68251 -0.63845 -0.56806 -0.55422 -0.50782 -0.48543 -0.47811 -0.45201 -0.44472 -0.43063 -0.41878 -0.39323 -0.38240 -0.35323 -0.33901 -0.32857 -0.30147 -0.25255 -0.24231 -0.21463 -0.20408 -0.19876 -0.18489 -0.17691 -0.03775 -0.01331 0.04924 0.07088 0.07930 0.09750 0.09827 0.11182 0.12905 0.13679 0.14319 0.15535 0.15865 0.16953 0.17925 0.19848 0.20565 0.22351 0.23876 0.25595 0.25997 0.27963 0.29272 0.30253 0.30656 0.32978 0.34471 0.34974 0.37406 0.37778 0.39455 0.39619 0.42326 0.43068 0.43641 0.44401 0.45866 0.48102 0.49818 0.50855 0.51629 0.53997 0.54052 0.54712 0.56763 0.57548 0.61463 0.64191 0.64951 0.65120 0.68146 0.70382 0.70598 0.74186 0.80765 0.83479 0.86217 0.88254 0.89182 0.91682 0.93227 0.93650 0.95017 0.96125 0.99292 1.01654 1.05080 1.07397 1.13211 1.14961 1.24566 1.26540 1.29993 1.37582 1.39620 1.43273 1.48834 1.52588 22.35831 22.47383 22.53642 22.63791 22.72005 31.39755 31.42771 31.48548 31.49310 31.55749 31.57288 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 N N N N N N C C C C C H H H H H H H H H H -0.115017 -0.121176 -0.366379 -0.351396 -0.566697 -0.508087 0.256037 0.250898 -0.432188 -0.064072 -0.777797 0.264906 0.228016 0.246919 0.227882 0.304589 0.327703 0.302132 0.301631 0.296055 0.296040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N N C C C C C -0.115017 -0.121176 -0.061790 -0.023693 0.037067 0.084009 0.256037 0.250898 -0.167282 -0.064072 -0.074981 0.00000 1.52533310e+00 2.08280882e-02 1.49168947e-02 1.43552637e+02 9.49022050e-01 1.07030146e+02 1.64434304e-02 5.69121030e-02 5.40540403e+01 -85.5689 -4.9932 0.0007 0.0007 0.0008 5.8857 6.1159 76.7961 118.1396 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 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