Gaussian 09 GINC-KIMIK2026 CBGUSER 000275298 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.087 0 1 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20393.inp" -scrdir="/scratch/" chk=000275298.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 000275298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 7 10 8 10 6 14 15 8 16 17 10 18 19 7 8 9 11 12 13 1.3617 1.389 1.3802 1.3796 1.4457 1.0181 1.0187 1.3788 1.0111 1.0078 1.3874 1.0087 1.009 1.4101 1.4353 1.4933 1.098 1.105 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 14 8 8 16 10 10 18 3 3 7 1 1 6 2 2 4 7 7 7 11 11 12 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 14 15 15 16 17 17 18 19 19 7 8 8 6 9 9 4 6 6 11 12 13 12 13 13 2 5 5 116.8316 116.3526 110.0704 109.9543 107.3366 118.8986 119.697 117.8509 118.6677 118.5089 117.2193 125.3771 117.1142 117.5052 122.2444 116.2507 121.5048 116.2758 121.4467 122.2257 111.6763 111.4821 111.3284 106.9813 108.4575 106.6728 125.552 117.1228 117.2813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 10 10 8 8 14 14 15 15 16 16 17 17 18 18 19 19 3 3 8 8 3 3 7 7 1 1 1 6 6 6 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 8 8 10 10 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 9 2 5 4 6 1 5 7 8 7 8 2 6 2 6 1 2 1 2 1 9 1 9 2 4 2 4 11 12 13 11 12 13 1.084 -178.8731 -2.7154 174.7983 -176.6928 0.7472 1.7853 -175.7248 51.1215 -128.1749 -66.9235 113.7801 -169.6108 12.9708 -11.3127 171.269 167.4851 -14.7908 14.586 -167.6898 -178.1083 1.8466 1.1856 -178.8595 177.2015 -5.512 -2.1517 175.1348 -123.0233 -3.4082 115.5818 57.0193 176.6343 -64.3757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15813 LenC2= 2976 LenP2D= 10736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.78D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00081 0.00759 0.01481 0.01580 0.01681 0.01856 0.01881 0.01913 0.02021 0.02188 0.02227 0.03102 0.04811 0.07346 0.07443 0.11871 0.14877 0.15882 0.15981 0.16001 0.16033 0.16108 0.16414 0.16739 0.23694 0.24307 0.24745 0.25101 0.25221 0.26113 0.27502 0.32912 0.33276 0.33873 0.33901 0.38761 0.39389 0.44141 0.44605 0.45201 0.45613 0.46110 0.46192 0.46338 0.47011 0.48386 0.49713 0.51507 0.52929 0.55807 RFO step: Lambda=-2.69184708D-08. 1 2 3 0.00149548 0.00000268 0.00000000 0.00000285 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.59791 2.59085 2.57670 2.59297 2.70795 1.92926 1.93636 2.60984 1.92628 1.92279 2.61023 1.91858 1.91879 2.67395 2.71595 2.86145 2.09096 2.07969 2.09418 2.03227 2.02235 2.02838 2.03531 1.98075 2.05603 2.06488 2.11228 2.08210 2.07386 2.12712 2.17833 2.06818 2.03580 2.12747 2.03644 2.11916 2.06328 2.13658 2.08327 1.94428 1.90208 1.95139 1.90490 1.87667 1.88307 2.21041 2.03776 2.03499 -0.02392 3.13343 0.04551 -3.10412 3.11964 -0.03318 -0.01709 3.13253 0.44881 -2.64626 -1.96055 1.22757 -2.89291 0.25955 -0.08197 3.07049 -3.13444 -0.00006 -0.00820 3.12618 -3.11620 0.00890 -0.02035 3.10475 -3.13351 -0.00326 0.05081 -3.10212 -2.27971 -0.17693 1.90314 0.87756 2.98034 -1.22277 0.00005 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00001 -0.00003 -0.00003 0.00023 0.00005 0.00004 -0.00010 0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00013 0.00013 -0.00001 -0.00005 0.00001 -0.00004 -0.00002 0.00000 -0.00019 -0.00020 -0.00018 -0.00023 0.00025 0.00051 0.00001 -0.00009 0.00008 0.00014 -0.00016 0.00003 0.00000 -0.00012 0.00012 0.00013 -0.00003 -0.00010 0.00000 0.00001 -0.00016 0.00007 0.00015 -0.00007 0.00004 -0.00006 0.00002 0.00010 0.00018 -0.00029 -0.00031 0.00003 0.00022 0.00013 0.00015 0.00311 0.00291 0.00394 0.00374 -0.00132 -0.00151 0.00042 0.00023 -0.00006 -0.00008 0.00018 0.00016 0.00001 -0.00007 0.00020 0.00012 -0.00019 0.00001 -0.00037 -0.00018 -0.00284 -0.00275 -0.00292 -0.00276 -0.00267 -0.00284 0.00008 -0.00005 -0.00008 0.00006 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00007 -0.00009 -0.00006 0.00001 -0.00016 -0.00020 0.00002 -0.00001 -0.00001 0.00006 -0.00009 0.00002 -0.00005 -0.00006 0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00009 -0.00006 0.00010 -0.00010 -0.00002 0.00006 -0.00004 -0.00014 -0.00001 0.00010 0.00014 -0.00009 -0.00028 0.00011 0.00007 -0.00248 -0.00215 -0.00217 -0.00184 0.00065 0.00083 -0.00050 -0.00031 -0.00006 -0.00002 -0.00005 -0.00002 0.00030 0.00017 -0.00002 -0.00015 -0.00005 -0.00025 0.00024 0.00005 -0.00102 -0.00112 -0.00122 -0.00090 -0.00099 -0.00109 0.00015 -0.00004 -0.00010 0.00003 0.00021 0.00003 0.00008 -0.00008 -0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00017 0.00016 0.00001 -0.00006 0.00003 -0.00005 0.00000 0.00000 -0.00026 -0.00029 -0.00025 -0.00023 0.00009 0.00031 0.00003 -0.00009 0.00007 0.00020 -0.00025 0.00005 -0.00004 -0.00018 0.00022 0.00013 -0.00002 -0.00012 0.00001 -0.00003 -0.00007 0.00001 0.00025 -0.00017 0.00002 0.00000 -0.00002 -0.00003 0.00016 -0.00019 -0.00017 -0.00006 -0.00006 0.00023 0.00021 0.00064 0.00076 0.00177 0.00189 -0.00068 -0.00068 -0.00008 -0.00008 -0.00012 -0.00010 0.00013 0.00014 0.00031 0.00010 0.00018 -0.00003 -0.00024 -0.00024 -0.00013 -0.00013 -0.00386 -0.00386 -0.00413 -0.00366 -0.00366 -0.00393 2.59806 2.59080 2.57660 2.59300 2.70816 1.92929 1.93644 2.60975 1.92627 1.92275 2.61027 1.91858 1.91880 2.67378 2.71611 2.86146 2.09090 2.07972 2.09413 2.03227 2.02235 2.02812 2.03502 1.98051 2.05580 2.06496 2.11260 2.08213 2.07376 2.12719 2.17853 2.06794 2.03585 2.12743 2.03626 2.11939 2.06342 2.13656 2.08316 1.94429 1.90205 1.95132 1.90490 1.87691 1.88291 2.21042 2.03776 2.03498 -0.02395 3.13360 0.04532 -3.10429 3.11958 -0.03323 -0.01685 3.13275 0.44945 -2.64550 -1.95878 1.22946 -2.89359 0.25887 -0.08204 3.07042 -3.13456 -0.00016 -0.00807 3.12633 -3.11589 0.00899 -0.02017 3.10472 -3.13375 -0.00350 0.05068 -3.10226 -2.28357 -0.18080 1.89901 0.87390 2.97667 -1.22671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.007356 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.326200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 7 10 8 10 6 14 15 8 16 17 10 18 19 7 8 9 11 12 13 1.3748 1.371 1.3635 1.3721 1.433 1.0209 1.0247 1.3811 1.0193 1.0175 1.3813 1.0153 1.0154 1.415 1.4372 1.5142 1.1065 1.1005 1.1082 -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 = -0.0001|-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 7 8 6 6 14 8 8 16 10 10 18 3 3 7 1 1 6 2 2 4 7 7 7 11 11 12 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 14 15 15 16 17 17 18 19 19 7 8 8 6 9 9 4 6 6 11 12 13 12 13 13 2 5 5 116.4402 115.8724 116.2178 116.6144 113.4889 117.8018 118.3086 121.0249 119.2955 118.8233 121.8752 124.8091 118.4982 116.6426 121.895 116.6795 121.4192 118.2174 122.4169 119.3626 111.3988 108.9809 111.8065 109.1427 107.5251 107.8922 126.6469 116.7551 116.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 7 7 10 10 8 8 14 14 15 15 16 16 17 17 18 18 19 19 3 3 8 8 3 3 7 7 1 1 1 6 6 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 10 10 8 8 10 10 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 6 9 2 5 4 6 1 5 7 8 7 8 2 6 2 6 1 2 1 2 1 9 1 9 2 4 2 4 11 12 13 11 12 -1.3703 179.5325 2.6074 -177.853 178.742 -1.9008 -0.9789 179.4809 25.7152 -151.6193 -112.3311 70.3344 -165.7518 14.8709 -4.6963 175.9264 -179.5904 -0.0035 -0.4698 179.1171 -178.545 0.5097 -1.1658 177.8889 -179.537 -0.1869 2.9114 -177.7385 -130.6177 -10.1376 109.0421 50.2805 170.7606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.461941 0.000000 3.777750 3.740180 0.000000 4.178317 2.343225 2.834438 0.000000 2.368884 2.362845 5.567721 4.705990 0.000000 2.427200 2.456014 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-0.05521 -0.05550 -0.06431 0.00374 -0.00808 0.04897 0.02618 0.01047 -0.00355 0.04865 -0.01212 0.01450 0.01326 0.00552 0.07168 -0.04898 0.06453 -1.02020 0.00969 0.04685 -0.54364 -0.25656 1.41765 0.44087 -0.46103 0.48883 -0.57846 -0.22416 -0.06821 -0.01229 0.52343 -0.64155 0.06135 0.19783 -0.27008 -0.01316 -0.27983 -0.70740 0.16644 0.13304 -0.21364 -0.27220 -0.00824 0.21757 -0.08092 -0.39324 -0.24603 -0.06005 0.08996 -0.29902 -0.12110 -0.09135 0.01628 -0.13182 0.02023 -0.51054 0.12630 0.06474 0.08376 0.31346 0.48837 0.15632 1.20770 -1.08798 -1.07425 0.16208 -0.04218 -0.98479 0.16624 0.57216 0.90086 -1.38243 -0.26432 -0.13256 0.38337 0.11536 -0.14489 0.14583 -0.13009 0.00972 -0.53757 0.37390 -0.41991 -0.35718 -0.21204 -0.04365 0.04221 0.00244 -0.01240 0.01856 -0.02315 -0.00561 -0.00079 -0.01923 0.00807 -0.00007 0.00019 -0.00006 -0.00007 0.00002 0.00010 -0.00010 -0.00020 -0.00006 -0.00008 0.03437 -0.05327 -0.02138 0.09036 -0.04333 0.04069 -0.04131 -0.09573 -0.00871 0.08630 0.13424 0.03669 0.12756 0.09537 -0.03634 0.13277 -0.02052 0.01462 -0.00950 -0.00632 -0.00552 -0.00459 0.02190 -0.00295 -0.01348 0.01434 0.00288 0.00511 -0.02538 0.01370 -0.10360 -0.03174 -0.00769 0.04093 0.01120 -0.08695 -0.06509 0.00615 0.01602 -0.04027 -0.01452 -0.00356 0.03391 0.09441 -0.01418 -0.01499 -0.00727 0.00169 0.03079 -0.02642 -0.09651 -0.06862 -0.01773 -0.12113 -0.01623 -0.00546 0.02569 0.01357 -0.13197 -0.01016 -0.03082 0.04457 -0.09142 -0.03373 0.03134 -0.03818 -0.08152 0.06905 -0.05605 0.00964 0.12993 -0.03999 0.04634 -0.00527 -0.11156 -0.07654 -0.17497 -0.08829 0.14853 0.10054 -0.04919 0.13548 0.53291 -0.60690 0.39068 -0.09880 -0.51892 -0.12476 0.60302 -0.06201 0.36835 0.23303 -0.09764 0.26815 -0.46965 0.29909 0.15251 0.23312 0.00900 -0.00689 -0.00401 -0.00041 -0.00466 -0.00454 0.01141 0.00242 0.00171 0.00770 0.00007 0.00030 0.00019 0.00041 -0.00030 -0.00068 0.00067 0.00074 0.00009 0.00033 0.00279 -0.00768 0.00214 0.00307 -0.01978 -0.00211 -0.01406 -0.03297 0.00382 0.04059 0.07119 0.02181 0.07278 0.05359 -0.02549 0.10821 -0.01516 0.01595 -0.02028 -0.00543 -0.00276 0.01383 0.05242 -0.00545 -0.01024 -0.01528 0.01675 -0.02124 -0.08849 0.05577 -0.97505 -0.26726 0.01457 0.38297 0.17908 -1.31540 -0.99092 0.34784 -0.06358 -0.41519 -0.32611 -0.22545 -0.36956 0.47730 -0.62774 0.00899 0.13823 -0.19282 0.11925 -0.36965 -0.61474 0.20559 0.16882 -0.46701 0.02026 -0.10128 -0.19640 0.00162 -0.48901 -0.25494 -0.04365 0.11426 -0.06951 -0.09271 0.13531 0.06760 -0.45305 -0.06261 0.18902 -0.23286 0.16237 -0.26840 -0.24122 -0.41882 -0.17997 -1.32277 0.84884 1.01300 -0.13190 0.63614 -0.08452 -0.39559 -1.26298 1.24652 -0.94532 -0.00373 0.07854 -0.10731 -0.18853 0.06724 0.05535 0.28132 -0.00625 -0.31541 0.69169 -0.36202 -0.18754 -0.32926 -0.02837 0.04084 0.00267 -0.00974 0.02362 -0.02072 -0.00438 0.00008 0.01117 -0.01464 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15971 0.83038 0.88172 0.73218 0.96806 1.06042 0.91382 0.03873 0.20788 0.32014 1.15967 0.83047 0.87661 0.72695 0.95657 1.06153 0.93216 0.03676 0.20633 0.32625 1.15935 0.83099 0.84164 0.78540 0.92744 1.19145 0.95722 0.21188 0.51889 0.18114 1.15907 0.83130 0.82351 0.73669 1.00436 0.95902 1.19118 0.17774 0.18751 0.53736 1.15910 0.83130 0.82683 0.72893 0.94873 1.00159 1.19811 0.18406 0.15114 0.54337 1.17421 0.81417 0.74048 0.36690 0.81089 0.90929 0.89921 0.04657 0.04175 0.28051 1.17444 0.81399 0.77089 0.31781 0.87716 0.93213 0.74763 -0.03089 -0.02095 0.21257 1.17447 0.81406 0.77993 0.26075 0.87981 0.88644 0.76114 -0.00465 0.07405 0.18623 1.17417 0.81430 0.72584 0.70294 0.93507 0.89257 0.92013 0.25102 0.18551 0.20231 1.17447 0.81434 0.78169 0.26542 0.85656 0.87778 0.77876 0.01452 0.29578 0.19503 0.51083 0.26424 0.50508 0.23043 0.51033 0.26158 0.50497 0.21559 0.50437 0.21283 0.48951 0.17495 0.49579 0.18899 0.49640 0.18848 0.49574 0.18804 -1.5499 -0.0289 0.3743 1.5947 -44.6427 -53.6831 -61.3362 -2.4814 1.6528 0.8069 8.5780 -0.4624 -8.1156 -2.4814 1.6528 0.8069 50.8042 -30.4871 1.8046 -9.2235 7.2411 7.4365 -2.8673 3.5377 -2.0373 -0.4595 -773.7225 -689.6772 -76.2947 -13.5762 30.7874 43.8627 19.2023 22.0169 14.9547 -280.3000 -181.6477 -159.1224 3.0205 9.9815 -4.2954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.451161 0.000000 3.774947 3.734070 0.000000 4.169175 2.355274 2.798683 0.000000 2.343639 2.342594 5.545291 4.697582 0.000000 2.438808 2.454771 1.432986 2.432994 4.114155 0.000000 1.374754 2.805666 2.524010 3.694208 3.585624 1.414995 0.000000 2.788434 1.363532 2.466650 1.381065 3.570183 1.437218 2.427279 0.000000 2.460108 4.318934 3.024591 4.985115 4.802962 2.555175 1.514215 3.841033 0.000000 1.371016 1.372139 4.164351 3.584559 1.381272 2.733132 2.334119 2.318369 3.709740 0.000000 3.262688 4.854936 2.902467 5.185582 5.552353 2.825156 2.177100 4.194509 1.106486 4.408946 0.000000 2.504475 4.766709 4.090986 5.819766 4.710578 3.439893 2.141967 4.566526 1.100525 3.869358 1.798360 0.000000 3.140038 4.843276 3.157009 5.291014 5.427000 2.960335 2.183490 4.261326 1.108191 4.326001 1.786301 1.785673 0.000000 4.089748 4.507521 1.020923 3.747942 6.097469 2.094842 2.741676 3.327678 2.732390 4.731356 2.554728 3.831642 2.584077 0.000000 4.407732 4.163527 1.024679 2.940512 6.061385 2.102145 3.207267 2.881091 3.667283 4.706152 3.277847 4.690912 3.951229 1.710601 0.000000 4.730330 3.257709 2.414573 1.019342 5.574870 2.599738 3.990313 2.063883 5.071909 4.371257 5.157835 6.024274 5.236357 3.294441 2.483101 0.000000 4.733446 2.528274 3.814649 1.017499 4.776998 3.347554 4.491269 2.067710 5.867476 3.887512 6.129320 6.632310 6.187551 4.752477 3.922900 1.772994 0.000000 3.267556 2.515660 6.096679 4.776807 1.015270 4.697452 4.403862 3.869379 5.716459 2.076314 6.427134 5.695641 6.318986 6.745459 6.553224 5.730820 4.638733 0.000000 2.510418 3.264232 6.110018 5.598426 1.015381 4.686637 3.876191 4.383854 4.848566 2.071533 5.648724 4.527090 5.478983 6.544453 6.664022 6.426637 5.750855 1.774974 0.000000 1.7667977 1.3351249 0.7666214 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15813 LenC2= 2978 LenP2D= 10754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.80D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -468.902146878861 -468.949723982777 -0.047577103916 -469.102042306916 -0.152318324139 -469.104704131146 -0.002661824230 -469.109150019977 -0.004445888831 -469.110430867195 -0.001280847219 -469.110464496206 -0.000033629010 -469.110467367693 -0.000002871487 -469.110423589516 0.000043778177 -469.110423644771 -0.000000055255 -469.110423773379 -0.000000128608 -469.110423813103 -0.000000039724 -469.110423820872 -0.000000007770 -469.110423821195 -0.000000000323 -469.110423821210 -0.000000000015 -469.110423821216 -0.000000000006 -469.110423821 16 4.670373538148e+02 -2.140828491223e+03 6.814806558087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687533. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09769255e-01 -1.13877341e-02 1.47276817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019176619 -0.007385905 -0.001429349 0.002113254 0.006927216 -0.000300690 0.002989310 0.004361475 0.001291430 -0.004184320 0.007062223 -0.004995809 -0.007957394 0.000495092 0.006378714 0.004482964 -0.015088960 -0.001744847 0.005316988 -0.005652926 0.000758488 0.015158374 0.000070972 0.003605258 -0.000626591 0.013621413 0.000116996 -0.013596340 -0.000585374 -0.002787464 -0.005759646 0.000006720 0.002980061 0.001706355 -0.005179305 -0.000178107 -0.005374759 0.000404933 -0.003217618 -0.007562842 0.001638795 -0.010503867 -0.008459913 -0.001020017 0.010980224 -0.008622274 0.005305116 0.001408509 0.009744265 -0.004802909 0.000684328 0.001041741 -0.009770791 -0.001200235 0.000414206 0.009592233 -0.001846021 0.019176619 0.006659095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -469.116734931491 -469.116771785790 -0.000036854299 -469.116770288649 0.000001497141 -469.116772224856 -0.000001936207 -469.116768046771 0.000004178085 -469.116768175198 -0.000000128427 -469.116768128759 0.000000046439 -469.116768238576 -0.000000109817 -469.116768241103 -0.000000002527 -469.116768241175 -0.000000000072 -469.116768241202 -0.000000000027 -469.116768241195 0.000000000007 -469.116768241 12 4.669334473644e+02 -2.141969791980e+03 6.821682197744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687546. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -14.003098 -13.997018 -13.993865 -13.973932 -13.968036 -9.980488 -9.969280 -9.934112 -9.924351 -9.886312 -0.901729 -0.848249 -0.818133 -0.796980 -0.772806 -0.677597 -0.637422 -0.568605 -0.552856 -0.506004 -0.479156 -0.452589 -0.449173 -0.439703 -0.412174 -0.401328 -0.381804 -0.355527 -0.340117 -0.331195 -0.306800 -0.260644 -0.240060 -0.225545 -0.199158 -0.179739 -0.154826 -0.029905 -0.005327 0.049639 0.086779 0.088703 0.098613 0.113353 0.128435 0.131355 0.139995 0.149629 0.178809 0.192308 0.199198 0.204217 0.230155 0.244964 0.258513 0.262739 0.279624 0.287133 0.296231 0.317959 0.326608 0.355692 0.362919 0.373279 0.385928 0.397179 0.406827 0.420674 0.428968 0.444041 0.455812 0.473450 0.489660 0.510847 0.519091 0.551736 0.567506 0.567804 0.592170 0.606303 0.654704 0.676430 0.692741 0.702985 0.729419 0.761432 0.809563 0.826325 0.853016 0.886271 0.888158 0.928008 0.941066 0.946687 0.953424 1.013351 1.058627 1.067739 1.088207 1.135995 1.144135 1.187087 1.258703 1.321424 1.383711 1.441245 1.474351 1.550042 22.354844 22.472716 22.581982 22.639972 22.720671 31.466829 31.486088 31.505574 31.567213 31.574725 22.046156 22.048722 22.046198 22.045983 22.046045 15.958297 15.956639 15.956297 15.955645 15.955656 1.813057 1.889155 1.898409 1.938002 2.093511 1.732544 1.598121 1.760775 1.626431 1.353913 1.509868 1.355906 1.590824 1.528165 1.507419 1.767238 1.080012 1.083217 1.502695 1.222998 1.343397 1.393232 1.931533 1.620477 1.746193 1.848943 1.715052 1.784424 1.854280 1.318613 1.441445 1.346890 1.646817 1.500741 1.270524 1.256614 1.304588 1.059221 1.500757 1.296181 1.797407 2.021531 1.843233 1.670905 1.337586 1.236374 1.330996 1.415659 1.187817 1.394345 1.798131 1.961767 1.635284 1.894679 2.270626 1.566146 2.472836 2.288291 2.578929 1.901506 1.915845 2.258343 2.578798 2.525986 1.917946 2.623334 2.055528 2.100044 3.572080 2.156823 2.773078 2.005804 2.241735 2.166956 2.128342 2.229902 2.741532 2.653505 2.673082 2.991896 2.704321 3.052496 2.887316 3.147274 3.126490 2.754508 2.745605 2.645283 2.616999 2.870899 2.566725 2.539507 2.706278 3.487955 3.735358 3.756020 3.869068 3.896245 57.409562 57.399980 57.409691 57.389161 57.388714 80.071527 80.073393 80.070656 80.071228 80.071347 4.669334473644D+02 PT1769.300S 2018-04-26T04:45:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N C C C C C H H H H H H H H H -0.113042 -0.113290 -0.605387 -0.607739 -0.573168 -0.083965 0.205219 0.187746 -0.803864 -0.054349 0.224924 0.264491 0.228088 0.279442 0.282798 0.335541 0.315219 0.315122 0.316213 0.00000 -9.98049 -9.96928 -9.93411 -9.92435 -9.88631 -0.90173 -0.84825 -0.81813 -0.79698 -0.77281 -0.67760 -0.63742 -0.56860 -0.55286 -0.50600 -0.47916 -0.45259 -0.44917 -0.43970 -0.41217 -0.40133 -0.38180 -0.35553 -0.34012 -0.33119 -0.30680 -0.26064 -0.24006 -0.22555 -0.19916 -0.17974 -0.15483 -0.02990 -0.00533 0.04964 0.08678 0.08870 0.09861 0.11335 0.12843 0.13136 0.13999 0.14963 0.17881 0.19231 0.19920 0.20422 0.23015 0.24496 0.25851 0.26274 0.27962 0.28713 0.29623 0.31796 0.32661 0.35569 0.36292 0.37328 0.38593 0.39718 0.40683 0.42067 0.42897 0.44404 0.45581 0.47345 0.48966 0.51085 0.51909 0.55174 0.56751 0.56780 0.59217 0.60630 0.65470 0.67643 0.69274 0.70298 0.72942 0.76143 0.80956 0.82632 0.85302 0.88627 0.88816 0.92801 0.94107 0.94669 0.95342 1.01335 1.05863 1.06774 1.08821 1.13599 1.14414 1.18709 1.25870 1.32142 1.38371 1.44125 1.47435 1.55004 22.35484 22.47272 22.58198 22.63997 22.72067 31.46683 31.48609 31.50557 31.56721 31.57472 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 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 -14.00310 -13.99702 -13.99386 -13.97393 -13.96804 -9.98049 -9.96928 -9.93411 -9.92435 -9.88631 -0.90173 -0.84825 -0.81813 -0.79698 -0.77281 -0.67760 -0.63742 -0.56860 -0.55286 -0.50600 -0.47916 -0.45259 -0.44917 -0.43970 -0.41217 -0.40133 -0.38180 -0.35553 -0.34012 -0.33119 -0.30680 -0.26064 -0.24006 -0.22555 -0.19916 -0.17974 -0.15483 -0.02990 -0.00533 0.04964 0.08678 0.08870 0.09861 0.11335 0.12843 0.13136 0.13999 0.14963 0.17881 0.19231 0.19920 0.20422 0.23015 0.24496 0.25851 0.26274 0.27962 0.28713 0.29623 0.31796 0.32661 0.35569 0.36292 0.37328 0.38593 0.39718 0.40683 0.42067 0.42897 0.44404 0.45581 0.47345 0.48966 0.51085 0.51909 0.55174 0.56751 0.56780 0.59217 0.60630 0.65470 0.67643 0.69274 0.70298 0.72942 0.76143 0.80956 0.82632 0.85302 0.88627 0.88816 0.92801 0.94107 0.94669 0.95342 1.01335 1.05863 1.06774 1.08821 1.13599 1.14414 1.18709 1.25870 1.32142 1.38371 1.44125 1.47435 1.55004 22.35484 22.47272 22.58198 22.63997 22.72067 31.46683 31.48609 31.50557 31.56721 31.57472 0.00001 0.00000 -0.00007 -0.00009 0.59301 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.05418 0.03914 -0.03577 0.05327 0.05629 0.04296 0.00235 0.03099 -0.00627 0.01207 -0.00122 0.00604 -0.02351 -0.01022 -0.00167 0.01514 -0.00316 0.00066 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1.15906 0.83138 0.82055 0.72308 0.95011 0.99787 1.20885 0.18972 0.17040 0.54792 1.17423 0.81418 0.74292 0.36370 0.80620 0.91590 0.89085 0.01126 -0.01627 0.25321 1.17444 0.81404 0.76702 0.33774 0.86711 0.91823 0.76247 -0.02466 -0.03334 0.22481 1.17442 0.81410 0.77803 0.24671 0.88683 0.88125 0.77669 0.01239 0.07520 0.19357 1.17420 0.81431 0.72458 0.71811 0.93164 0.88614 0.91551 0.24662 0.18674 0.20261 1.17442 0.81435 0.78100 0.24429 0.85902 0.88276 0.79116 0.00996 0.29566 0.19361 0.50748 0.27242 0.50681 0.23179 0.50726 0.26757 0.49766 0.19866 0.49629 0.20696 0.48719 0.18305 0.49009 0.19222 0.49078 0.18886 0.49021 0.18796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N C C C C C H H H H H H H H H -0.111368 -0.099940 -0.702356 -0.634257 -0.598928 0.043815 0.192164 0.160816 -0.800466 -0.046236 0.220104 0.261403 0.225172 0.303680 0.296754 0.329760 0.317690 0.320365 0.321828 0.00000 -8.63960254e-01 -2.70569717e-01 1.37624739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1960 -0.6877 0.3498 2.3276 -42.2650 -53.8970 -61.8946 -0.7465 -1.8910 -0.1465 10.4206 -1.2115 -9.2091 -0.7465 -1.8910 -0.1465 35.1509 -31.3190 0.9245 -9.5132 -0.0495 6.0239 -0.9966 1.0064 -2.8349 2.2507 -733.5100 -706.0513 -75.0000 3.2238 -16.5578 38.1383 27.2890 10.2860 19.8742 -273.1101 -184.9850 -158.4249 -3.6078 10.1947 -0.6933 0 -469.1167682 5.813E-9 2.802E-5 7.7474399,-0.9007223,-6.8467176,-0.5549917,-1.4059083,-0.1089384 C01 [X(C5H9N5)] -0.8639603 -0.2705697 0.1376247 @ 0.000053856 -0.000017706 -0.000004959 -0.000054489 -0.000014510 0.000005742 -0.000017943 -0.000031724 -0.000034416 -0.000018297 -0.000016841 -0.000000695 0.000021827 -0.000018772 -0.000000376 0.000030802 0.000096807 0.000010233 -0.000100213 -0.000046704 0.000016524 0.000058144 -0.000045303 -0.000008302 -0.000022322 -0.000009948 -0.000028128 -0.000005228 0.000048734 -0.000005493 0.000018950 0.000002427 0.000006629 0.000004755 0.000008075 0.000007749 0.000021041 0.000006034 0.000008971 0.000006692 0.000007876 0.000011990 0.000003995 0.000008018 0.000013304 0.000010770 0.000007976 0.000004369 -0.000004906 0.000014520 0.000000925 -0.000002658 0.000002198 -0.000002682 -0.000004775 -0.000001155 -0.000001385 130.087 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000275298 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21490.inp" -scrdir="/scratch/" chk=000275298-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 000275298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000201 0.000054 0.015440 0.004088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.297109e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.7513684460 118 276 118 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.451161 0.000000 3.774947 3.734070 0.000000 4.169175 2.355273 2.798682 0.000000 2.343639 2.342593 5.545290 4.697581 0.000000 2.438808 2.454771 1.432986 2.432994 4.114154 0.000000 1.374754 2.805666 2.524010 3.694208 3.585623 1.414995 0.000000 2.788434 1.363532 2.466649 1.381065 3.570182 1.437217 2.427279 0.000000 2.460109 4.318934 3.024591 4.985115 4.802962 2.555175 1.514215 3.841033 0.000000 1.371016 1.372139 4.164350 3.584558 1.381272 2.733131 2.334118 2.318369 3.709740 0.000000 3.262689 4.854937 2.902468 5.185582 5.552353 2.825157 2.177100 4.194509 1.106487 4.408946 0.000000 2.504475 4.766710 4.090987 5.819766 4.710578 3.439893 2.141968 4.566526 1.100525 3.869358 1.798359 0.000000 3.140038 4.843277 3.157010 5.291014 5.427000 2.960335 2.183490 4.261327 1.108191 4.326001 1.786302 1.785673 0.000000 4.089748 4.507521 1.020923 3.747942 6.097468 2.094843 2.741676 3.327679 2.732390 4.731356 2.554728 3.831642 2.584077 0.000000 4.407732 4.163528 1.024680 2.940512 6.061384 2.102145 3.207267 2.881091 3.667283 4.706152 3.277847 4.690912 3.951229 1.710601 0.000000 4.730330 3.257710 2.414572 1.019343 5.574870 2.599738 3.990313 2.063883 5.071909 4.371257 5.157835 6.024274 5.236358 3.294441 2.483100 0.000000 4.733446 2.528275 3.814649 1.017499 4.776997 3.347554 4.491269 2.067710 5.867476 3.887512 6.129321 6.632310 6.187551 4.752478 3.922901 1.772995 0.000000 3.267555 2.515659 6.096678 4.776806 1.015270 4.697451 4.403861 3.869378 5.716459 2.076313 6.427134 5.695641 6.318986 6.745459 6.553224 5.730820 4.638733 0.000000 2.510418 3.264232 6.110017 5.598426 1.015382 4.686637 3.876191 4.383854 4.848567 2.071533 5.648724 4.527091 5.478984 6.544453 6.664022 6.426638 5.750855 1.774974 0.000000 C5H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,7,6,8,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19N2N2NNNC3C3C3CC3HHHHHHHHH/rB:;;;;s3;s1s6;s2s4s6;s7;s1s2s5;s9;s9;s9;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.7667978 1.3351252 0.7666215 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= 3081 NPrTT= 15813 LenC2= 2978 LenP2D= 10754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.80D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -468.912778077314 -468.957620496810 -0.044842419496 -469.104715500971 -0.147095004162 -469.108544209749 -0.003828708778 -469.115105860597 -0.006561650848 -469.116713636894 -0.001607776297 -469.116769778689 -0.000056141795 -469.116773281621 -0.000003502932 -469.116796576159 -0.000023294537 -469.116796495253 0.000000080906 -469.116796718770 -0.000000223518 -469.116796731858 -0.000000013088 -469.116796740263 -0.000000008405 -469.116796740646 -0.000000000383 -469.116796740674 -0.000000000028 -469.116796740691 -0.000000000017 -469.116796741 16 4.669333133938e+02 -2.141969559207e+03 6.821680806269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25687742. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25682852. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 2.71D+02 9.56D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 8.58D+01 1.72D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.00D-01 6.76D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 1.05D-04 1.15D-03. 35 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 8.88D-09 1.22D-05. 5 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 9.68D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 2.97D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.059 4.949 107.285 -0.072 -1.280 45.734 242.330 26.350 213.523 0.088 -3.824 69.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT489.300S 2018-04-26T04:47:44.000+02:00 -14.00311 -13.99702 -13.99386 -13.97394 -13.96804 -9.98049 -9.96929 -9.93411 -9.92436 -9.88631 -0.90173 -0.84825 -0.81813 -0.79698 -0.77281 -0.67760 -0.63742 -0.56861 -0.55286 -0.50601 -0.47916 -0.45259 -0.44917 -0.43970 -0.41218 -0.40133 -0.38180 -0.35553 -0.34012 -0.33120 -0.30680 -0.26065 -0.24006 -0.22555 -0.19916 -0.17974 -0.15483 -0.02991 -0.00533 0.04964 0.08678 0.08870 0.09861 0.11335 0.12843 0.13135 0.13999 0.14963 0.17880 0.19231 0.19920 0.20422 0.23015 0.24495 0.25851 0.26273 0.27963 0.28713 0.29622 0.31795 0.32660 0.35569 0.36292 0.37328 0.38592 0.39714 0.40683 0.42066 0.42897 0.44402 0.45582 0.47344 0.48965 0.51084 0.51909 0.55174 0.56749 0.56780 0.59217 0.60629 0.65470 0.67642 0.69276 0.70297 0.72941 0.76142 0.80955 0.82633 0.85301 0.88627 0.88816 0.92801 0.94107 0.94669 0.95342 1.01335 1.05860 1.06773 1.08821 1.13603 1.14414 1.18708 1.25871 1.32141 1.38372 1.44123 1.47434 1.55004 22.35484 22.47271 22.58198 22.63997 22.72066 31.46683 31.48608 31.50557 31.56721 31.57472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N C C C C C H H H H H H H H H -0.111407 -0.099955 -0.702321 -0.634250 -0.598907 0.043742 0.192209 0.160801 -0.800505 -0.046212 0.220127 0.261413 0.225178 0.303683 0.296757 0.329767 0.317698 0.320361 0.321820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.111407 -0.099955 -0.101880 0.013215 0.043275 0.043742 0.192209 0.160801 -0.093787 -0.046212 0.00000 -8.51461458e-01 -3.22016836e-01 9.90672595e-02 1.24058754e+02 4.94881684e+00 1.07284731e+02 -7.21822154e-02 -1.27999478e+00 4.57335641e+01 -10.9632 -8.2517 -0.0006 -0.0003 0.0002 7.1522 88.5661 123.2619 133.5673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.5305 123.2527 133.5421 190.7902 224.6316 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