Gaussian 09 GINC-KIMIK2025 CBGUSER 000271675 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 150.0718 0 1 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14873.inp" -scrdir="/scratch/" chk=000271675.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 8 9 10 8 10 11 9 10 13 7 17 18 8 9 12 14 15 16 1.2034 1.2086 1.2106 1.4303 1.4196 1.4914 1.4137 1.431 1.034 1.4772 1.0174 1.0161 1.5368 1.5332 1.1346 1.1059 1.1051 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 10 7 7 17 6 6 6 8 8 9 1 1 4 2 2 5 3 3 4 4 4 4 14 14 15 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 11 11 10 13 13 17 18 18 8 9 12 9 12 12 4 7 7 5 7 7 4 5 5 14 15 16 15 16 16 125.3765 118.1533 116.348 125.9307 118.071 115.98 111.0223 111.9514 108.6918 106.2084 112.0543 108.7385 115.7234 106.3828 107.438 120.1113 123.702 116.186 119.7937 123.5516 116.5538 123.8891 120.1872 115.916 109.882 110.3094 110.5739 108.9599 108.4148 108.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 13 13 9 9 13 13 17 17 17 18 18 18 6 6 9 9 12 12 6 6 8 8 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 1 7 1 7 3 5 3 5 14 15 16 14 15 16 2 7 2 7 3 4 3 4 8 9 12 8 9 12 1 4 1 4 1 4 2 5 2 5 2 5 168.2987 -11.9967 -7.5227 172.1818 178.2663 -2.7484 -5.8448 173.1404 -26.4081 -146.5566 93.2317 157.3934 37.2448 -82.9669 -176.5423 6.9822 1.8319 -174.6436 -175.4569 5.5176 6.139 -172.8865 -158.193 74.5462 -44.0649 80.1347 -47.126 -165.7371 78.1405 -101.5523 -156.8238 23.4834 -37.5916 142.7156 -75.565 100.7647 162.4647 -21.2056 43.8126 -139.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3101 LenP2D= 11293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00186 0.00280 0.00908 0.01141 0.01330 0.01408 0.01572 0.02486 0.03427 0.04575 0.05606 0.06419 0.06633 0.07107 0.07491 0.15020 0.15775 0.15953 0.16024 0.16149 0.16578 0.16709 0.19479 0.21625 0.23147 0.24837 0.24953 0.25293 0.27974 0.28279 0.28906 0.31026 0.32885 0.33242 0.33298 0.33965 0.35090 0.37189 0.38494 0.41088 0.42268 0.44601 0.44994 0.45583 0.78450 0.99402 1.03036 RFO step: Lambda=-1.52036816D-06. 1 2 3 0.00223778 0.00000247 0.00000000 0.00000531 0.00000499 0.00000499 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.37068 2.37585 2.37486 2.68101 2.67938 2.80513 2.65872 2.67087 1.93845 2.78669 1.93149 1.93413 2.90707 2.90791 2.08084 2.08028 2.07648 2.08383 2.17121 2.05073 2.05739 2.22495 2.05574 2.00052 1.99765 2.02403 1.98780 1.89877 1.93302 1.88283 1.99801 1.86425 1.88247 2.10981 2.13938 2.03216 2.12293 2.15935 1.99663 2.15110 2.11064 2.02100 1.90479 1.88743 1.92361 1.93614 1.89250 1.91951 2.94169 -0.26328 -0.10337 2.97485 -3.13123 -0.02157 -0.08651 3.02315 -0.88196 -2.98985 1.19454 2.34973 0.24184 -1.85696 -3.00053 0.23679 0.06946 -2.97639 -3.13863 0.03409 0.07263 -3.03783 -2.70037 1.37229 -0.68419 1.21335 -0.99719 -3.05366 1.41839 -1.65865 -2.69213 0.51401 -0.60976 2.59639 -1.38263 1.66096 2.74618 -0.49342 0.67406 -2.56554 0.00000 0.00048 0.00043 0.00000 0.00002 -0.00004 -0.00019 -0.00024 0.00004 0.00006 -0.00008 -0.00017 -0.00018 -0.00011 0.00006 0.00006 0.00000 -0.00002 -0.00013 -0.00017 0.00030 -0.00006 -0.00006 0.00012 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00005 -0.00024 0.00020 0.00004 -0.00009 0.00000 0.00009 -0.00001 -0.00009 0.00010 0.00014 -0.00004 -0.00006 -0.00007 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00003 0.00004 -0.00005 -0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00026 0.00042 0.00045 -0.00008 0.00010 -0.00018 -0.00018 -0.00053 0.00006 -0.00037 -0.00023 -0.00029 -0.00021 0.00004 0.00000 -0.00001 -0.00010 0.00012 -0.00060 -0.00031 0.00078 -0.00005 -0.00030 0.00037 0.00079 0.00071 0.00095 -0.00029 -0.00013 0.00001 -0.00061 0.00065 0.00044 -0.00054 0.00060 -0.00010 -0.00022 0.00049 -0.00018 0.00000 -0.00023 0.00022 0.00026 -0.00040 0.00033 0.00040 -0.00001 -0.00056 -0.00202 -0.00259 -0.00038 -0.00095 0.00054 0.00037 -0.00116 -0.00133 0.00229 0.00190 0.00264 0.00390 0.00351 0.00424 0.00081 -0.00028 0.00142 0.00033 0.00101 0.00118 0.00044 0.00060 0.00271 0.00379 0.00332 -0.00067 0.00041 -0.00005 0.00345 0.00408 0.00261 0.00324 0.00325 0.00387 -0.00387 -0.00279 -0.00291 -0.00184 -0.00366 -0.00259 -0.00005 0.00034 0.00024 0.00035 -0.00032 -0.00016 -0.00037 -0.00016 0.00000 0.00069 0.00003 -0.00010 -0.00052 -0.00050 0.00009 0.00018 0.00017 -0.00021 -0.00014 -0.00027 0.00045 -0.00014 -0.00017 0.00040 -0.00075 -0.00069 -0.00059 -0.00034 -0.00046 0.00011 0.00003 0.00032 0.00038 -0.00034 0.00023 0.00011 -0.00012 -0.00039 0.00041 -0.00010 0.00003 0.00007 0.00067 0.00009 -0.00077 -0.00097 0.00014 0.00082 0.00037 0.00053 -0.00015 0.00001 -0.00099 -0.00068 -0.00050 -0.00020 -0.00628 -0.00555 -0.00616 -0.00673 -0.00601 -0.00661 -0.00225 -0.00115 -0.00076 0.00035 0.00136 0.00106 -0.00008 -0.00038 -0.00325 -0.00272 -0.00299 -0.00063 -0.00010 -0.00038 0.00033 0.00020 -0.00051 -0.00064 0.00021 0.00008 0.00116 0.00005 0.00195 0.00084 0.00126 0.00015 0.00021 0.00075 0.00069 0.00027 -0.00022 -0.00034 -0.00055 -0.00068 0.00006 0.00032 -0.00019 -0.00039 -0.00073 -0.00047 0.00009 0.00017 0.00008 -0.00009 -0.00074 -0.00058 0.00123 -0.00019 -0.00047 0.00077 0.00007 0.00005 0.00039 -0.00063 -0.00058 0.00012 -0.00058 0.00097 0.00083 -0.00087 0.00083 0.00001 -0.00034 0.00010 0.00023 -0.00010 -0.00020 0.00030 0.00093 -0.00031 -0.00044 -0.00057 0.00013 0.00026 -0.00165 -0.00206 -0.00053 -0.00094 -0.00045 -0.00031 -0.00167 -0.00153 -0.00398 -0.00365 -0.00352 -0.00283 -0.00250 -0.00237 -0.00144 -0.00143 0.00066 0.00068 0.00237 0.00224 0.00036 0.00022 -0.00055 0.00107 0.00032 -0.00130 0.00032 -0.00042 0.00379 0.00428 0.00210 0.00259 0.00346 0.00395 -0.00270 -0.00274 -0.00096 -0.00100 -0.00240 -0.00244 2.37090 2.37660 2.37555 2.68128 2.67916 2.80479 2.65817 2.67019 1.93852 2.78702 1.93130 1.93374 2.90634 2.90744 2.08094 2.08045 2.07656 2.08375 2.17047 2.05015 2.05862 2.22476 2.05527 2.00129 1.99772 2.02407 1.98819 1.89814 1.93244 1.88294 1.99743 1.86521 1.88330 2.10893 2.14022 2.03218 2.12259 2.15945 1.99686 2.15100 2.11044 2.02130 1.90572 1.88712 1.92317 1.93557 1.89263 1.91977 2.94004 -0.26535 -0.10389 2.97390 -3.13168 -0.02188 -0.08818 3.02162 -0.88594 -2.99350 1.19102 2.34690 0.23934 -1.85933 -3.00198 0.23536 0.07013 -2.97571 -3.13626 0.03632 0.07299 -3.03761 -2.70091 1.37335 -0.68386 1.21205 -0.99687 -3.05408 1.42218 -1.65437 -2.69003 0.51661 -0.60630 2.60033 -1.38533 1.65821 2.74521 -0.49443 0.67167 -2.56797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000104 0.007760 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.473559e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 8 9 10 8 10 11 9 10 13 7 17 18 8 9 12 14 15 16 1.2545 1.2572 1.2567 1.4187 1.4179 1.4844 1.4069 1.4134 1.0258 1.4747 1.0221 1.0235 1.5384 1.5388 1.1011 1.1008 1.0988 1.1027 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 8 10 9 9 10 7 7 17 6 6 6 8 8 9 1 1 4 2 2 5 3 3 4 4 4 4 14 14 15 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 11 11 10 13 13 17 18 18 8 9 12 9 12 12 4 7 7 5 7 7 4 5 5 14 15 16 15 16 16 124.4009 117.4983 117.8797 127.4803 117.785 114.6214 114.4571 115.9683 113.8924 108.7918 110.7539 107.8779 114.4778 106.8135 107.8578 120.8831 122.5776 116.4343 121.6349 123.7218 114.3983 123.2489 120.9306 115.7948 109.1364 108.1416 110.2147 110.9324 108.4325 109.9798 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 13 13 9 9 13 13 17 17 17 18 18 18 6 6 9 9 12 12 6 6 8 8 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 1 7 1 7 3 5 3 5 14 15 16 14 15 16 2 7 2 7 3 4 3 4 8 9 12 8 9 12 1 4 1 4 1 4 2 5 2 5 2 168.5466 -15.085 -5.9224 170.4461 -179.4064 -1.2356 -4.9569 173.2139 -50.5325 -171.3056 68.4419 134.6295 13.8564 -106.3961 -171.918 13.5673 3.98 -170.5348 -179.8302 1.9531 4.1616 -174.0551 -154.7197 78.6262 -39.201 69.5196 -57.1345 -174.9618 81.2679 -95.0335 -154.2478 29.4508 -34.9367 148.7619 -79.2188 95.1659 157.3443 -28.2711 38.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.732145 0.000000 4.603586 4.563475 0.000000 2.284964 4.089578 2.323251 0.000000 4.062369 2.271002 2.292553 2.416380 0.000000 3.046078 3.129977 4.874142 3.323689 3.393894 0.000000 2.421160 2.420758 4.154118 2.519423 2.507475 1.477248 0.000000 1.203383 3.717201 3.640818 1.430347 2.876277 2.410652 1.536757 0.000000 3.699922 1.208643 3.609302 2.886436 1.413724 2.496804 1.533243 2.599575 0.000000 3.597167 3.607580 1.210642 1.419602 1.431039 3.773345 2.950572 2.532250 2.533933 0.000000 2.755699 5.574123 2.778926 1.491392 3.766455 4.537261 3.890010 2.506627 4.374803 2.473626 0.000000 2.614066 2.659096 5.082147 3.353492 3.337698 2.132275 1.134642 2.152359 2.163544 3.874512 4.616441 0.000000 5.086103 2.504769 2.497722 3.334979 1.034031 4.248633 3.448367 3.906527 2.107988 2.100836 4.561178 4.196628 0.000000 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-0.28058 0.04029 0.81756 -0.27705 -1.15559 0.02716 0.51494 0.29223 0.34439 0.11906 0.56331 0.20959 0.64685 0.21473 0.43438 -0.22036 0.32450 -0.35428 0.57210 -1.65486 -0.37480 -0.48243 -0.30502 0.05902 0.02200 0.15882 -0.27975 0.11087 -0.20857 0.45931 -0.20159 -0.09336 0.04285 -0.03313 0.04795 0.02382 0.00530 -0.02147 0.06922 -0.03875 -0.00791 -0.00279 -0.01472 -0.00731 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13246 0.85920 0.97677 0.83261 1.31039 1.09310 1.00502 0.40268 0.21686 0.33076 1.13245 0.85922 0.97457 0.83137 1.11678 1.28106 1.01189 0.24428 0.38609 0.34078 1.13245 0.85923 0.97384 0.83237 1.18159 1.19481 1.03582 0.30919 0.32303 0.35479 1.15926 0.83099 0.82959 0.70423 0.96955 0.95947 1.14240 0.12245 0.06779 0.42755 1.15922 0.83104 0.83237 0.72739 0.96795 0.98956 1.15026 0.06467 0.22531 0.46215 1.15939 0.83099 0.84677 0.78015 0.99423 1.16738 0.89910 0.22508 0.47729 0.12987 1.17430 0.81407 0.72811 0.65643 0.88807 0.87168 0.86238 0.15205 0.11346 0.11241 1.17451 0.81399 0.79510 0.23703 0.90015 0.85194 0.74623 0.02670 0.04681 0.14501 1.17452 0.81405 0.79567 0.24161 0.84615 0.91849 0.73711 0.04465 0.11238 0.15906 1.17443 0.81445 0.79587 0.12162 0.86015 0.86832 0.79095 0.07664 0.13264 0.14240 1.17425 0.81442 0.73443 0.70220 0.75361 0.96478 0.96750 0.07717 0.18426 0.22239 0.49454 0.22201 0.47645 0.16238 0.50355 0.23339 0.50461 0.23490 0.50910 0.23986 0.50316 0.19502 0.50727 0.21826 0.0421 0.5520 -1.0043 1.1467 -64.8681 -75.3956 -60.9055 0.5602 -4.2817 1.4899 2.1883 -8.3392 6.1509 0.5602 -4.2817 1.4899 -16.0020 37.3579 -5.8142 10.9297 -38.8379 -10.6440 5.6682 0.7247 -0.4520 -10.1821 -1051.6001 -794.4612 -148.3954 -45.1325 -58.2419 20.9533 24.1897 -23.2157 10.0127 -339.3567 -190.1312 -164.0871 4.3623 -4.8167 -9.1109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.780443 0.000000 4.675055 4.648334 0.000000 2.326737 4.139652 2.354490 0.000000 4.076573 2.327159 2.324414 2.398334 0.000000 3.138213 3.173235 4.836762 3.296952 3.293074 0.000000 2.453282 2.469137 4.181527 2.514459 2.477089 1.474655 0.000000 1.254512 3.743905 3.659844 1.418729 2.836403 2.450035 1.538354 0.000000 3.725109 1.257244 3.649039 2.891176 1.406932 2.480062 1.538798 2.587681 0.000000 3.632857 3.653054 1.256723 1.417869 1.413366 3.696214 2.931047 2.509211 2.529235 0.000000 2.761247 5.614018 2.815014 1.484410 3.754161 4.508827 3.871270 2.482140 4.371353 2.486405 0.000000 2.610442 2.665922 5.117884 3.347712 3.321524 2.093821 1.101136 2.135181 2.149327 3.863292 4.594527 0.000000 5.092842 2.550665 2.491999 3.302684 1.025785 4.125979 3.413288 3.858328 2.092178 2.063462 4.537392 4.185322 0.000000 2.648603 6.145967 3.681437 2.118179 4.455795 4.447102 4.103138 2.693172 4.893502 3.282579 1.100834 4.798858 5.305826 0.000000 3.831746 6.043468 2.318175 2.103959 3.919369 5.168880 4.602612 3.380885 4.827726 2.513529 1.098828 5.434027 4.511368 1.812065 0.000000 2.827078 6.000108 3.445476 2.133230 4.292152 5.160061 4.300049 2.837325 4.813265 3.125194 1.102716 4.817496 5.060616 1.787585 1.803178 0.000000 3.924172 3.195500 5.709182 4.271433 3.934405 1.022100 2.113606 3.341437 2.894283 4.567996 5.516415 2.334899 4.650536 5.448562 6.181549 6.124542 0.000000 3.624815 3.523493 4.427938 3.237124 3.173669 1.023497 2.131648 2.806849 2.751674 3.444575 4.375698 2.996253 3.916042 4.289272 4.856004 5.199128 1.714535 0.000000 1.4674140 1.1012563 0.7123251 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3101 LenP2D= 11275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.13D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -583.634919729810 -583.218054699255 0.416865030554 -583.687707757876 -0.469653058621 -583.975412241256 -0.287704483380 -583.977177615936 -0.001765374680 -583.978913230733 -0.001735614797 -583.979063571589 -0.000150340856 -583.979128466816 -0.000064895227 -583.979135022035 -0.000006555219 -583.979141675449 -0.000006653413 -583.979141532972 0.000000142476 -583.979141848704 -0.000000315732 -583.979141853527 -0.000000004823 -583.979141862818 -0.000000009291 -583.979141864768 -0.000000001950 -583.979141864785 -0.000000000017 -583.979141864779 0.000000000006 -583.979141865 17 5.819206674644e+02 -2.636889414167e+03 8.361470110287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085133. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65458703e-02 2.17170394e-01 -3.95110870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.014894015 -0.071334736 0.019204747 0.070700265 0.026798322 0.015281758 -0.050536131 0.041375711 -0.015403797 -0.003445794 0.001586580 -0.005164012 -0.006753774 -0.012374989 -0.000737398 0.005872165 0.001992969 0.003689190 -0.000785137 -0.010275889 0.013622709 0.009723861 0.068748713 -0.009917997 -0.060335164 -0.014824828 -0.010663091 0.051466584 -0.032722449 0.014079737 -0.002025511 -0.002195814 -0.002938759 -0.008378496 0.007468822 -0.015282406 -0.001416760 -0.007574666 -0.000907818 0.004068427 0.003551781 0.001954448 0.003975457 0.001115346 0.002511762 0.000157263 0.000242306 0.000340972 0.009641358 -0.004572735 0.000764014 -0.007034599 0.002995558 -0.010434059 0.071334736 0.023689109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.992136797023 -583.992363149098 -0.000226352074 -583.992361089571 0.000002059527 -583.992364393534 -0.000003303963 -583.992378043501 -0.000013649968 -583.992377625102 0.000000418400 -583.992378246745 -0.000000621643 -583.992378260707 -0.000000013962 -583.992378287126 -0.000000026419 -583.992378287704 -0.000000000579 -583.992378287818 -0.000000000113 -583.992378287833 -0.000000000015 -583.992378287824 0.000000000009 -583.992378288 13 5.814899823470e+02 -2.629546568074e+03 8.327180032816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085423. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.782040 -18.780372 -18.777959 -14.085228 -14.078475 -14.017375 -10.076119 -10.043465 -10.040614 -9.983829 -9.945242 -1.019003 -0.990122 -0.988772 -0.904524 -0.873870 -0.845712 -0.705790 -0.675441 -0.627436 -0.607643 -0.548159 -0.519074 -0.486606 -0.467255 -0.446857 -0.440090 -0.412632 -0.411151 -0.397026 -0.392518 -0.380294 -0.368581 -0.363804 -0.347985 -0.275084 -0.272398 -0.262171 -0.257795 -0.241138 -0.209068 -0.109800 -0.058491 -0.022979 0.037205 0.056956 0.072467 0.082150 0.094417 0.110255 0.121373 0.125020 0.139688 0.152237 0.157776 0.166589 0.182028 0.184756 0.214865 0.238867 0.249287 0.256616 0.269366 0.290304 0.296353 0.314807 0.325519 0.334733 0.343624 0.364596 0.385965 0.405087 0.423667 0.424487 0.441139 0.454330 0.481407 0.484602 0.511628 0.533575 0.568801 0.577809 0.598610 0.609433 0.665734 0.677762 0.688916 0.745134 0.770672 0.773706 0.790660 0.802905 0.834126 0.843934 0.861494 0.877634 0.901701 0.921250 0.924193 0.951013 0.984523 1.020258 1.067413 1.082963 1.123545 1.124975 1.257141 1.310189 1.388729 1.442434 1.622254 1.658052 1.663002 22.286091 22.389036 22.449234 22.532128 22.590385 31.411543 31.451508 31.454384 41.502439 41.507055 41.523174 29.117322 29.117247 29.116927 22.045033 22.043484 22.049095 15.959434 15.957039 15.956668 15.956646 15.957267 2.286999 2.555964 2.582176 2.346294 2.178347 1.846250 1.673340 1.784036 1.830411 1.784793 1.485128 1.420565 1.343322 1.428870 1.500390 1.546998 2.098448 1.938658 1.999515 1.740207 2.009261 1.487996 1.592238 1.746512 2.161406 2.327404 2.077974 2.360631 2.266196 2.068503 2.240597 2.301489 2.279333 1.523830 1.340292 1.669787 1.896998 1.233328 2.012394 2.086290 1.675024 1.967803 1.661865 1.231213 1.536299 1.354124 1.513538 1.883965 1.745071 2.190274 1.407201 2.039320 1.701146 2.073265 1.738790 1.524035 1.526963 1.434378 1.725020 2.492926 2.374641 2.148042 2.785024 2.973394 2.942473 2.135331 2.721965 3.205257 2.219933 2.205633 2.095513 2.149760 2.296593 2.449205 2.688401 2.204359 2.849263 2.707630 2.636508 2.640102 2.753566 2.735940 2.724961 2.749161 2.871023 2.690648 3.047689 3.144875 2.786455 2.883260 2.555932 2.587564 2.795511 2.765121 2.785409 2.827952 3.496417 3.982668 3.942302 5.121794 5.163668 5.067008 57.400862 57.406453 57.399190 57.392962 57.386448 80.076444 80.071115 80.074743 105.846368 105.844068 105.844114 5.814899823470D+02 PT1660.400S 2018-03-15T14:47:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C H H H H H H H -0.159832 -0.178468 -0.197104 -0.213280 -0.409934 -0.510245 -0.372967 0.262493 0.156308 0.222529 -0.595006 0.283444 0.361170 0.263067 0.260496 0.251035 0.301822 0.274474 0.00000 -14.01738 -10.07612 -10.04346 -10.04061 -9.98383 -9.94524 -1.01900 -0.99012 -0.98877 -0.90452 -0.87387 -0.84571 -0.70579 -0.67544 -0.62744 -0.60764 -0.54816 -0.51907 -0.48661 -0.46725 -0.44686 -0.44009 -0.41263 -0.41115 -0.39703 -0.39252 -0.38029 -0.36858 -0.36380 -0.34798 -0.27508 -0.27240 -0.26217 -0.25779 -0.24114 -0.20907 -0.10980 -0.05849 -0.02298 0.03721 0.05696 0.07247 0.08215 0.09442 0.11026 0.12137 0.12502 0.13969 0.15224 0.15778 0.16659 0.18203 0.18476 0.21486 0.23887 0.24929 0.25662 0.26937 0.29030 0.29635 0.31481 0.32552 0.33473 0.34362 0.36460 0.38596 0.40509 0.42367 0.42449 0.44114 0.45433 0.48141 0.48460 0.51163 0.53358 0.56880 0.57781 0.59861 0.60943 0.66573 0.67776 0.68892 0.74513 0.77067 0.77371 0.79066 0.80290 0.83413 0.84393 0.86149 0.87763 0.90170 0.92125 0.92419 0.95101 0.98452 1.02026 1.06741 1.08296 1.12354 1.12497 1.25714 1.31019 1.38873 1.44243 1.62225 1.65805 1.66300 22.28609 22.38904 22.44923 22.53213 22.59038 31.41154 31.45151 31.45438 41.50244 41.50706 41.52317 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 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 -18.78204 -18.78037 -18.77796 -14.08523 -14.07847 -14.01738 -10.07612 -10.04346 -10.04061 -9.98383 -9.94524 -1.01900 -0.99012 -0.98877 -0.90452 -0.87387 -0.84571 -0.70579 -0.67544 -0.62744 -0.60764 -0.54816 -0.51907 -0.48661 -0.46725 -0.44686 -0.44009 -0.41263 -0.41115 -0.39703 -0.39252 -0.38029 -0.36858 -0.36380 -0.34798 -0.27508 -0.27240 -0.26217 -0.25779 -0.24114 -0.20907 -0.10980 -0.05849 -0.02298 0.03721 0.05696 0.07247 0.08215 0.09442 0.11026 0.12137 0.12502 0.13969 0.15224 0.15778 0.16659 0.18203 0.18476 0.21486 0.23887 0.24929 0.25662 0.26937 0.29030 0.29635 0.31481 0.32552 0.33473 0.34362 0.36460 0.38596 0.40509 0.42367 0.42449 0.44114 0.45433 0.48141 0.48460 0.51163 0.53358 0.56880 0.57781 0.59861 0.60943 0.66573 0.67776 0.68892 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13255 0.85912 0.98001 0.85892 1.31295 1.05420 0.99939 0.41850 0.23884 0.34082 1.13255 0.85914 0.97898 0.85477 1.07885 1.27688 1.01189 0.26308 0.40233 0.35068 1.13254 0.85916 0.97703 0.85463 1.16021 1.17884 1.03594 0.32732 0.34194 0.36626 1.15925 0.83099 0.83065 0.69501 0.98146 0.96632 1.12864 0.11840 0.07368 0.40576 1.15919 0.83107 0.83313 0.71271 0.97415 1.00596 1.14188 0.05837 0.22571 0.43769 1.15925 0.83122 0.83059 0.75633 0.99384 1.19292 0.89965 0.23078 0.50544 0.13835 1.17429 0.81406 0.73024 0.65033 0.89006 0.87494 0.86394 0.14171 0.09773 0.10326 1.17456 0.81404 0.79392 0.25877 0.89393 0.83693 0.74205 0.03271 0.04702 0.15448 1.17459 0.81408 0.79529 0.26002 0.82910 0.91149 0.72838 0.04783 0.11356 0.15848 1.17447 0.81447 0.79633 0.12629 0.85397 0.85707 0.78779 0.08557 0.13080 0.14475 1.17424 0.81438 0.73664 0.70272 0.75260 0.96679 0.97242 0.08199 0.17250 0.21905 0.50726 0.20072 0.48003 0.15386 0.50798 0.23473 0.50441 0.22733 0.50799 0.23535 0.49581 0.19603 0.49836 0.21681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C H H H H H H H -0.195295 -0.209160 -0.233858 -0.190144 -0.379855 -0.538375 -0.340560 0.251592 0.167166 0.228502 -0.593334 0.292021 0.366114 0.257289 0.268254 0.256660 0.308156 0.284825 0.00000 -1.31580320e-02 1.07655238e-01 -5.91108996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0334 0.2736 -1.5024 1.5275 -65.5886 -75.4981 -61.5740 -0.2204 -5.3341 2.4666 1.9649 -7.9445 5.9796 -0.2204 -5.3341 2.4666 -16.3896 32.9925 -9.7756 12.6339 -40.8371 -12.3071 5.6972 -1.9834 -5.2172 -11.1803 -1050.8690 -795.0756 -166.2192 -56.8168 -75.4404 10.1772 39.5193 -37.1102 25.3628 -336.8751 -198.9945 -167.0231 7.9996 -13.4731 -11.0425 0 -583.9923783 4.204E-9 2.154E-4 1.4608868,-5.9065715,4.4456847,-0.1638766,-3.9658072,1.8338205 C01 [X(C5H7N3O3)] -0.013158 0.1076552 -0.591109 @ -0.000184222 0.000049607 -0.000010611 0.000408335 0.000224748 0.000114573 -0.000264631 0.000293213 -0.000169440 -0.000364718 0.000135828 -0.000077814 -0.000184102 -0.000014579 0.000039330 0.000007615 0.000046391 -0.000263689 -0.000131284 0.000089275 0.000276634 0.000409187 0.000070898 -0.000069105 -0.000670843 -0.000275049 -0.000327535 0.000737326 -0.000349500 0.000273781 0.000149071 -0.000167013 0.000110734 0.000067517 -0.000065012 -0.000001427 0.000098536 0.000024545 0.000010652 -0.000095076 -0.000026831 -0.000052568 0.000018434 -0.000009549 -0.000040176 0.000032464 0.000028524 0.000000946 -0.000080789 0.000008988 0.000027462 0.000047180 -0.000064486 0.000158255 150.0718 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271675 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.0718 0 1 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15865.inp" -scrdir="/scratch/" chk=000271675-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 000271675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000755 0.000215 0.027991 0.007617 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.624104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.3462527875 124 292 124 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.780443 0.000000 4.675055 4.648334 0.000000 2.326737 4.139651 2.354489 0.000000 4.076573 2.327159 2.324414 2.398333 0.000000 3.138212 3.173235 4.836762 3.296952 3.293074 0.000000 2.453281 2.469137 4.181527 2.514460 2.477090 1.474654 0.000000 1.254512 3.743904 3.659844 1.418729 2.836403 2.450034 1.538354 0.000000 3.725109 1.257243 3.649039 2.891176 1.406932 2.480061 1.538799 2.587682 0.000000 3.632857 3.653053 1.256723 1.417868 1.413365 3.696213 2.931047 2.509211 2.529235 0.000000 2.761247 5.614017 2.815014 1.484410 3.754160 4.508827 3.871269 2.482139 4.371353 2.486405 0.000000 2.610442 2.665922 5.117884 3.347712 3.321524 2.093820 1.101135 2.135181 2.149327 3.863292 4.594526 0.000000 5.092842 2.550665 2.492000 3.302684 1.025786 4.125979 3.413288 3.858328 2.092178 2.063462 4.537393 4.185323 0.000000 2.648602 6.145967 3.681436 2.118178 4.455794 4.447102 4.103138 2.693171 4.893502 3.282578 1.100833 4.798857 5.305826 0.000000 3.831746 6.043468 2.318175 2.103959 3.919368 5.168880 4.602612 3.380885 4.827726 2.513529 1.098829 5.434026 4.511369 1.812065 0.000000 2.827078 6.000108 3.445476 2.133231 4.292151 5.160061 4.300049 2.837326 4.813266 3.125195 1.102716 4.817497 5.060617 1.787585 1.803178 0.000000 3.924171 3.195500 5.709181 4.271433 3.934405 1.022100 2.113605 3.341436 2.894282 4.567995 5.516415 2.334899 4.650536 5.448562 6.181549 6.124542 0.000000 3.624814 3.523493 4.427938 3.237125 3.173669 1.023497 2.131647 2.806849 2.751674 3.444575 4.375698 2.996253 3.916042 4.289272 4.856004 5.199129 1.714535 0.000000 C5H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:11,7,9,8,10,6,5,4,2,1,3/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3C3CHHHHHHH/rB:;;;;;s6;s1s4s7;s2s5s7;s3s4s5;s4;s7;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 1.4674142 1.1012564 0.7123252 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= 3240 NPrTT= 16905 LenC2= 3101 LenP2D= 11275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.13D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -583.629171495748 -583.667887671046 -0.038716175298 -583.897790987121 -0.229903316075 -583.425437478785 0.472353508336 -583.953959137085 -0.528521658300 -583.991505397289 -0.037546260204 -583.992205250192 -0.000699852903 -583.992375284775 -0.000170034583 -583.992411824066 -0.000036539291 -583.992414620375 -0.000002796309 -583.992399582890 0.000015037485 -583.992397764844 0.000001818045 -583.992399908131 -0.000002143287 -583.992399910778 -0.000000002647 -583.992399932791 -0.000000022013 -583.992399935130 -0.000000002339 -583.992399935264 -0.000000000135 -583.992399935281 -0.000000000017 -583.992399935 18 5.814898840563e+02 -2.629546731981e+03 8.327181952015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31085627. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31078751. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 2.06D+02 9.06D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 1.10D+02 2.14D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 4.52D-01 9.24D-02. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 6.21D-04 2.70D-03. 41 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.92D-07 3.61D-05. 6 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 1.67D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 2.86D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.906 3.986 94.654 -3.478 -1.974 54.706 188.778 17.595 202.854 -19.363 -14.326 93.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.600S 2018-03-15T14:49:21.000+01:00 -18.78203 -18.78037 -18.77796 -14.08522 -14.07848 -14.01737 -10.07611 -10.04347 -10.04062 -9.98384 -9.94524 -1.01900 -0.99012 -0.98877 -0.90452 -0.87386 -0.84571 -0.70579 -0.67544 -0.62743 -0.60764 -0.54816 -0.51908 -0.48661 -0.46725 -0.44685 -0.44009 -0.41263 -0.41115 -0.39702 -0.39252 -0.38030 -0.36858 -0.36380 -0.34798 -0.27508 -0.27239 -0.26217 -0.25779 -0.24114 -0.20906 -0.10980 -0.05849 -0.02298 0.03719 0.05695 0.07247 0.08216 0.09442 0.11026 0.12138 0.12501 0.13968 0.15225 0.15780 0.16660 0.18208 0.18476 0.21487 0.23887 0.24929 0.25667 0.26938 0.29029 0.29636 0.31483 0.32550 0.33471 0.34369 0.36459 0.38597 0.40508 0.42366 0.42448 0.44114 0.45434 0.48141 0.48459 0.51163 0.53357 0.56881 0.57782 0.59860 0.60943 0.66573 0.67776 0.68893 0.74511 0.77066 0.77373 0.79061 0.80291 0.83414 0.84396 0.86150 0.87765 0.90168 0.92125 0.92419 0.95103 0.98452 1.02024 1.06743 1.08298 1.12356 1.12499 1.25718 1.31022 1.38876 1.44242 1.62229 1.65804 1.66300 22.28609 22.38904 22.44923 22.53213 22.59038 31.41154 31.45151 31.45439 41.50245 41.50706 41.52318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C H H H H H H H -0.195279 -0.209152 -0.233944 -0.190169 -0.380005 -0.538230 -0.340969 0.251555 0.167331 0.228802 -0.593313 0.292130 0.366127 0.257285 0.268223 0.256650 0.308140 0.284818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N C C C C C -0.195279 -0.209152 -0.233944 -0.190169 -0.013877 0.054728 -0.048839 0.251555 0.167331 0.228802 0.188845 0.00000 -3.22230940e-02 -1.60700066e-01 5.78119675e-01 1.00906216e+02 3.98632475e+00 9.46541830e+01 -3.47835282e+00 -1.97361674e+00 5.47062294e+01 -0.0011 -0.0011 -0.0005 0.3359 8.8357 12.0077 56.3812 83.1418 101.8680 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 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 56.3307 83.1356 101.8578 151.1919 205.3802 211.1869 243.1263 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