Gaussian 09 GINC-KIMIK2075 CBGUSER 000259227 EM64L-G09RevD.01 21-Feb-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 148.07580000000002 0 1 AuxInfo=1/0/N:11,9,7,6,8,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,9.1,10.1/rA:19OO1O1NNC3CC3C3C3CHHHHHHHH/rB:;;;;;s1s6;s2s4s6;s5s6;s3s4s5;s1;s7;s7;s9;s4;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2073.inp" -scrdir="/scratch/" chk=000259227.chk nprocshared=4 mem=3GB #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 000259227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 11 11 11 7 11 8 10 8 10 15 9 10 16 7 8 9 12 13 14 17 18 19 1.4378 1.4418 1.2115 1.2133 1.4445 1.4094 1.0311 1.397 1.4334 1.0234 1.5045 1.4629 1.3596 1.107 1.1097 1.1016 1.0943 1.0965 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 8 8 10 9 9 10 7 7 8 1 1 1 6 6 12 2 2 4 5 5 6 3 3 4 1 1 1 17 17 18 1 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 11 10 15 15 10 16 16 8 9 9 6 12 13 12 13 13 4 6 6 6 14 14 4 5 5 17 18 19 18 19 19 114.4278 124.9459 117.9924 117.0616 122.1349 120.7914 117.0735 117.3283 120.912 121.7596 110.9074 111.049 101.794 111.6913 111.4121 109.5798 116.9784 128.4928 114.5286 121.2172 117.0775 121.7015 124.1767 120.4119 115.4113 110.288 102.6318 110.6822 110.7141 111.0319 111.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 10 10 15 15 8 8 15 15 10 10 16 16 9 9 16 16 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 12 13 17 18 19 2 6 2 6 3 5 3 5 6 14 6 14 3 4 3 4 1 12 13 1 12 13 2 4 2 4 5 14 5 14 -78.8517 45.9655 162.5283 -62.493 179.5181 60.7739 -179.3934 0.457 0.4658 -179.6838 179.7824 -0.0739 -0.078 -179.9343 0.3486 179.6532 -179.8534 -0.5488 179.7906 -0.3473 -0.0145 179.8476 144.6899 20.2366 -102.6774 -35.3748 -159.8281 77.2579 -0.6953 179.475 179.37 -0.4597 -179.8472 0.8806 0.0852 -179.187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3224 LenP2D= 11603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.86D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00905 0.01195 0.01244 0.01322 0.01420 0.01452 0.01531 0.01966 0.02262 0.04357 0.04503 0.06030 0.07411 0.10073 0.10511 0.11627 0.13785 0.14450 0.15963 0.16004 0.16047 0.16137 0.16560 0.19886 0.22467 0.22776 0.23751 0.24506 0.24833 0.25899 0.27581 0.31405 0.32660 0.32834 0.33408 0.33819 0.34228 0.34363 0.34519 0.35918 0.38779 0.39363 0.39862 0.42406 0.43018 0.43877 0.45238 0.51336 0.80515 0.95386 RFO step: Lambda=-5.34747040D-08. 1 2 0.00101049 0.00000063 0.00000057 0.00000013 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 A30 A31 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 2.77260 2.77412 2.39229 2.37839 2.70050 2.65282 1.93742 2.62877 2.66743 1.93033 2.87098 2.77693 2.59772 2.09640 2.08768 2.06679 2.09604 2.08085 2.09696 1.96717 2.23143 2.03051 2.02125 2.15809 2.11560 2.00948 2.07395 2.12839 2.08071 1.96284 1.95241 1.82634 1.90566 1.93444 1.87950 2.09706 2.19109 1.99503 2.13166 2.04537 2.10606 2.16888 2.14491 1.96939 1.93634 1.84902 1.95416 1.91201 1.90001 1.91159 -1.37574 0.77635 2.80632 -1.04899 -3.12268 1.07761 -3.13701 0.00342 0.00365 -3.13910 3.14080 0.00124 0.00014 -3.13942 0.01160 3.13879 -3.13480 -0.00761 3.13485 -0.00875 -0.00221 3.13738 2.69251 0.51451 -1.55311 -0.46709 -2.64508 1.57048 -0.01981 3.12301 3.13928 -0.00108 -3.12948 0.02701 -0.00596 -3.13265 -0.00003 -0.00002 0.00000 0.00006 0.00001 -0.00007 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00001 0.00010 0.00011 -0.00010 0.00002 -0.00011 0.00002 0.00001 0.00006 -0.00003 0.00004 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00004 -0.00007 0.00010 -0.00017 0.00007 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00015 -0.00006 -0.00007 -0.00002 -0.00007 0.00015 -0.00008 0.00009 0.00002 -0.00011 0.00004 0.00000 -0.00004 0.00001 0.00008 0.00003 -0.00001 -0.00006 -0.00005 -0.00033 -0.00040 -0.00035 -0.00047 -0.00051 -0.00052 -0.00024 0.00007 -0.00024 0.00007 -0.00015 0.00000 -0.00014 0.00000 0.00006 0.00015 0.00003 0.00011 0.00008 -0.00007 0.00011 -0.00004 0.00035 0.00041 0.00051 0.00035 0.00040 0.00051 0.00024 -0.00009 0.00025 -0.00008 0.00003 -0.00006 0.00002 -0.00007 -0.00006 -0.00004 -0.00002 0.00004 0.00006 -0.00017 -0.00001 -0.00005 0.00005 0.00000 -0.00004 -0.00014 0.00003 -0.00001 0.00003 0.00003 -0.00005 0.00000 -0.00004 0.00007 -0.00010 -0.00009 0.00019 -0.00004 0.00007 -0.00002 0.00008 -0.00009 0.00001 -0.00017 0.00016 -0.00007 0.00006 0.00007 -0.00005 -0.00013 0.00007 0.00007 -0.00003 0.00013 -0.00011 0.00009 -0.00019 0.00009 -0.00005 0.00007 -0.00010 0.00002 0.00004 0.00002 0.00003 0.00010 0.00008 -0.00095 -0.00099 -0.00100 0.00023 -0.00005 0.00018 -0.00010 0.00005 0.00002 0.00011 0.00007 0.00003 -0.00034 0.00019 -0.00018 -0.00004 0.00000 -0.00019 -0.00016 0.00081 0.00067 0.00066 0.00076 0.00063 0.00061 -0.00028 0.00002 -0.00023 0.00007 -0.00001 0.00036 -0.00006 0.00031 -0.00013 -0.00006 -0.00004 0.00014 0.00017 -0.00027 0.00001 -0.00016 0.00006 0.00001 0.00001 -0.00018 0.00007 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00026 -0.00007 0.00009 -0.00002 0.00011 -0.00007 -0.00004 -0.00015 0.00014 0.00008 0.00000 0.00001 -0.00008 -0.00020 0.00021 -0.00001 0.00007 0.00015 -0.00022 0.00014 -0.00019 0.00005 -0.00004 0.00015 -0.00007 0.00001 -0.00002 -0.00003 -0.00030 -0.00030 -0.00028 -0.00142 -0.00150 -0.00152 0.00000 0.00003 -0.00006 -0.00003 -0.00010 0.00002 -0.00004 0.00008 0.00009 -0.00019 0.00022 -0.00006 0.00004 -0.00007 -0.00008 -0.00019 0.00116 0.00109 0.00117 0.00111 0.00103 0.00112 -0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00030 -0.00004 0.00025 2.77247 2.77406 2.39226 2.37853 2.70067 2.65255 1.93742 2.62861 2.66749 1.93033 2.87099 2.77675 2.59779 2.09642 2.08769 2.06682 2.09603 2.08085 2.09696 1.96717 2.23143 2.03025 2.02151 2.15802 2.11570 2.00946 2.07405 2.12832 2.08068 1.96269 1.95256 1.82642 1.90567 1.93445 1.87943 2.09686 2.19131 1.99502 2.13173 2.04552 2.10583 2.16901 2.14473 1.96944 1.93630 1.84917 1.95409 1.91202 1.89998 1.91156 -1.37604 0.77605 2.80604 -1.05040 -3.12417 1.07609 -3.13701 0.00345 0.00359 -3.13914 3.14070 0.00126 0.00010 -3.13934 0.01169 3.13860 -3.13458 -0.00767 3.13488 -0.00883 -0.00229 3.13719 2.69367 0.51560 -1.55193 -0.46598 -2.64405 1.57160 -0.01985 3.12294 3.13930 -0.00109 -3.12946 0.02731 -0.00599 -3.13240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.003312 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.571355e-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 3 4 4 4 5 5 5 6 6 6 7 7 9 11 11 11 7 11 8 10 8 10 15 9 10 16 7 8 9 12 13 14 17 18 19 1.4672 1.468 1.2659 1.2586 1.429 1.4038 1.0252 1.3911 1.4115 1.0215 1.5193 1.4695 1.3747 1.1094 1.1048 1.0937 1.1092 1.1011 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 8 8 10 9 9 10 7 7 8 1 1 1 6 6 12 2 2 4 5 5 6 3 3 4 1 1 1 17 17 18 1 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 11 10 15 15 10 16 16 8 9 9 6 12 13 12 13 13 4 6 6 6 14 14 4 5 5 17 18 19 18 19 19 112.7105 127.8513 116.3397 115.8089 123.6497 121.2151 115.1347 118.8285 121.9475 119.2161 112.4626 111.8651 104.6416 109.1865 110.8353 107.6877 120.1527 125.5405 114.3068 122.1354 117.1912 120.6683 124.2676 122.8944 112.838 110.944 105.9412 111.9651 109.5502 108.8623 109.526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 11 7 7 7 10 10 15 15 8 8 15 15 10 10 16 16 9 9 16 16 8 8 8 9 9 9 7 7 9 9 7 7 8 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 6 12 13 17 18 19 2 6 2 6 3 5 3 5 6 14 6 14 3 4 3 4 1 12 13 1 12 13 2 4 2 4 5 14 5 -78.824 44.4816 160.7903 -60.1026 -178.9161 61.7427 -179.7375 0.1961 0.2091 -179.8574 179.9546 0.0713 0.0078 -179.8755 0.6646 179.8393 -179.6107 -0.4361 179.6134 -0.5014 -0.1265 179.7587 154.2694 29.4794 -88.9864 -26.7622 -151.5521 89.9821 -1.1352 178.9354 179.8676 -0.0617 -179.3058 1.5477 -0.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13233 0.85945 0.94379 0.88027 1.20596 1.16129 1.06853 0.38306 0.40117 0.22958 1.13242 0.85925 0.97109 0.83442 1.25269 1.10343 1.06007 0.41442 0.22646 0.35121 1.13243 0.85926 0.97183 0.82768 1.06190 1.28994 1.06508 0.23127 0.42555 0.34692 1.15924 0.83104 0.83358 0.73001 1.00755 0.98059 1.11397 0.17461 0.19637 0.39181 1.15915 0.83117 0.82837 0.72239 1.00382 0.98787 1.12645 0.12801 0.19334 0.39767 1.17424 0.81413 0.75003 0.37485 0.90497 0.88692 0.85571 -0.03619 -0.13050 0.18389 1.17434 0.81414 0.74170 0.66139 0.82419 0.89974 0.89313 0.08425 0.18366 0.14110 1.17449 0.81395 0.79273 0.21633 0.82774 0.91750 0.77181 0.10968 0.12119 0.14150 1.17441 0.81412 0.76081 0.49951 0.81825 0.98274 0.78149 0.04560 0.17028 0.16434 1.17443 0.81443 0.79362 0.12566 0.86315 0.84653 0.81066 0.07781 0.19794 0.13646 1.17433 0.81433 0.75190 0.65239 0.92801 0.94785 0.77647 0.17244 0.20028 0.08958 0.51054 0.26044 0.51183 0.24851 0.50464 0.20802 0.47821 0.16166 0.48571 0.16858 0.51810 0.26726 0.51622 0.24962 0.51897 0.26951 -1.4013 -2.6530 -0.9709 3.1535 -72.5561 -62.8731 -65.4298 -0.9165 7.2430 -0.5228 -5.6031 4.0799 1.5232 -0.9165 7.2430 -0.5228 -5.7244 -18.1559 -21.3769 38.0480 22.7587 -4.0707 6.8595 -1.2979 -26.2608 -2.8908 -1739.1073 -499.2498 -281.0405 -86.5938 232.5798 -72.3251 -63.8132 114.6936 -62.4948 -330.5830 -333.6394 -141.5206 7.1612 41.9028 -24.3340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,9,7,6,8,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,9.1,10.1/rA:19OO1O1NNC3CC3C3C3CHHHHHHHH/rB:;;;;;s1s6;s2s4s6;s5s6;s3s4s5;s1;s7;s7;s9;s4;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.320645 0.000000 6.390494 4.691076 0.000000 4.885220 2.337138 2.354652 0.000000 4.244658 4.097382 2.346522 2.345486 0.000000 2.482771 2.434073 4.162963 2.435227 2.420563 0.000000 1.467196 2.953380 5.682079 3.836602 3.821521 1.519257 0.000000 3.796822 1.265947 3.693050 1.429041 2.833803 1.469487 2.573040 0.000000 2.873194 3.639456 3.621964 2.730615 1.391085 1.374652 2.531399 2.453780 0.000000 5.170756 3.662934 1.258592 1.403811 1.411541 2.904498 4.423643 2.544561 2.470557 0.000000 1.468001 4.718888 6.674439 5.246927 4.667326 3.146941 2.443518 4.252119 3.471622 5.518356 0.000000 2.143760 2.593661 6.144837 4.061425 4.545221 2.155605 1.109366 2.669699 3.380234 4.905708 2.625389 0.000000 2.047576 3.349171 6.151508 4.326355 4.318917 2.173149 1.104752 3.089466 3.064850 4.916867 3.325800 1.787708 0.000000 2.551828 4.566719 4.472017 3.822745 2.126441 2.149317 2.758665 3.458923 1.093697 3.429035 3.215584 3.745026 3.201919 0.000000 5.793851 2.525955 2.561511 1.025236 3.270482 3.360475 4.656160 2.096039 3.755848 2.067608 6.098298 4.715562 5.104181 4.847879 0.000000 4.837872 5.118085 2.532392 3.261169 1.021486 3.344155 4.639859 3.855122 2.109833 2.064157 5.215190 5.438181 5.099338 2.422292 4.100815 0.000000 2.132925 4.641716 7.264592 5.594793 5.434924 3.624931 2.723349 4.467880 4.260041 6.094598 1.109177 2.438352 3.582647 4.182055 6.331296 6.088561 0.000000 2.062877 5.806255 7.421548 6.199683 5.313677 4.075149 3.358475 5.279810 4.150325 6.313014 1.101139 3.642295 4.087072 3.633757 7.088655 5.699047 1.805600 0.000000 2.145927 4.479700 5.869058 4.630825 4.004375 2.891539 2.751752 3.861174 3.028127 4.789048 1.109664 2.953653 3.780349 2.935081 5.468641 4.525314 1.804843 1.805729 0.000000 1.9765224 0.7067776 0.5640373 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= 123 123 123 123 123 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3221 LenP2D= 11551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.91D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.664248418388 -567.364648551552 0.299599866836 -567.749580425840 -0.384931874288 -567.926715805847 -0.177135380007 -567.928195126836 -0.001479320989 -567.930374679657 -0.002179552821 -567.930672999263 -0.000298319607 -567.930729182838 -0.000056183575 -567.930741533032 -0.000012350194 -567.930741759698 -0.000000226666 -567.930832669042 -0.000090909344 -567.930832729319 -0.000000060276 -567.930832798578 -0.000000069260 -567.930832852405 -0.000000053826 -567.930832860880 -0.000000008475 -567.930832862098 -0.000000001218 -567.930832862111 -0.000000000013 -567.930832862130 -0.000000000019 -567.930832862128 0.000000000002 -567.930832862 19 5.659182219053e+02 -2.556855730602e+03 8.092751293811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.51320441e-01 -1.04376690e+00 -3.81988519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008741794 -0.017057270 0.006330996 -0.033573481 0.065799368 0.030007625 0.062195354 -0.000137385 -0.027664326 -0.005807625 -0.020792740 -0.002372285 -0.010977626 0.010521830 0.007441055 -0.007445860 0.013731888 0.007334615 -0.002051273 -0.003504015 0.012149389 0.040668126 -0.049615908 -0.028866778 0.013053786 -0.013140409 -0.008054473 -0.046107291 -0.004070068 0.019484842 -0.003470410 -0.009788742 0.001960897 0.003663129 0.002559279 0.001740238 0.002571653 0.007092473 0.000358675 0.001717184 0.005289334 -0.000036326 -0.003527513 -0.005052240 0.000230431 0.002433111 0.004313842 -0.000148845 -0.005264507 0.008388970 -0.002157237 -0.003646429 0.001763067 -0.007806350 0.004311467 0.003698726 -0.009932145 0.065799368 0.019237048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.943406772752 -567.943419573256 -0.000012800504 -567.943418819116 0.000000754139 -567.943419714801 -0.000000895685 -567.943419726280 -0.000000011479 -567.943419734150 -0.000000007871 -567.943419735311 -0.000000001161 -567.943419735374 -0.000000000063 -567.943419735375 0.000000000000 -567.943419735369 0.000000000006 -567.943419735 10 5.654399523927e+02 -2.543007252399e+03 8.025765934429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777172 -18.762668 -18.756914 -14.081318 -14.064392 -10.062042 -10.029479 -9.986146 -9.960979 -9.945301 -9.939781 -0.999801 -0.966342 -0.944109 -0.909970 -0.860941 -0.753239 -0.668474 -0.640849 -0.619855 -0.596954 -0.532707 -0.520778 -0.484031 -0.444847 -0.440008 -0.426458 -0.418487 -0.414380 -0.382887 -0.375005 -0.370749 -0.363198 -0.352967 -0.328221 -0.277131 -0.255949 -0.251954 -0.230648 -0.225783 -0.217447 -0.090511 -0.048408 0.023932 0.029952 0.052144 0.068091 0.093861 0.097928 0.109953 0.128094 0.131761 0.135179 0.145738 0.158921 0.169575 0.179969 0.191991 0.210768 0.216981 0.236705 0.239656 0.256045 0.261910 0.287638 0.294621 0.303496 0.315080 0.318036 0.324171 0.330520 0.357284 0.360475 0.392783 0.418903 0.444798 0.456748 0.467209 0.490718 0.504971 0.519009 0.538875 0.562328 0.608520 0.618962 0.683310 0.723712 0.742010 0.753344 0.765374 0.774300 0.785077 0.800644 0.810058 0.835672 0.863806 0.872770 0.905466 0.930137 0.950267 0.981320 1.002996 1.028201 1.034754 1.076509 1.103449 1.127701 1.150609 1.185234 1.320376 1.340215 1.393162 1.626985 1.632949 1.692286 22.274216 22.375177 22.500895 22.531896 22.578915 22.661455 31.414213 31.447321 41.495696 41.517852 41.546794 29.118789 29.117711 29.117451 22.044467 22.043846 15.959318 15.957091 15.955600 15.958484 15.958848 15.953979 2.270083 2.549657 2.486100 2.240296 2.193452 1.784350 1.670188 1.599202 1.895097 1.585368 1.565091 1.608837 1.507978 1.177547 1.570573 1.218701 1.721260 1.591485 2.164601 1.625213 1.476768 2.041422 1.347322 1.523230 2.123886 2.166175 2.374643 2.333573 1.826486 2.295806 1.842611 2.224635 1.295246 2.034814 1.994418 1.399830 1.700427 1.480499 1.831335 2.060218 1.691063 1.675035 1.440019 1.216524 1.374557 1.595514 1.478601 1.467977 1.187529 1.684074 1.581315 1.554120 1.307300 1.472890 1.563437 1.904494 2.524126 2.065479 2.113838 2.244642 2.198491 1.880670 1.639427 1.890202 2.088423 2.515063 2.170766 3.218035 2.090346 2.268687 3.172713 2.308467 2.252192 2.383624 2.603568 2.620351 2.492938 2.579899 2.640326 2.620188 2.824921 2.780630 2.887525 2.696812 2.927648 2.717202 2.804676 2.881454 2.960938 2.884163 2.870990 2.673339 2.734433 2.631261 2.705950 2.631614 2.719166 2.878180 2.941141 3.208570 3.786042 5.103668 5.168551 5.211832 57.404898 57.400131 57.388328 57.398472 57.399601 57.390534 80.074290 80.076012 105.847813 105.846224 105.843238 5.654399523927D+02 PT781.600S 2018-02-21T07:36:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.265428 -0.205456 -0.211870 -0.418773 -0.378239 0.221953 -0.417634 0.113081 -0.211554 0.159322 -0.507578 0.229029 0.239658 0.287338 0.360125 0.345701 0.214635 0.234163 0.211525 0.00000 -10.06204 -10.02948 -9.98615 -9.96098 -9.94530 -9.93978 -0.99980 -0.96634 -0.94411 -0.90997 -0.86094 -0.75324 -0.66847 -0.64085 -0.61986 -0.59695 -0.53271 -0.52078 -0.48403 -0.44485 -0.44001 -0.42646 -0.41849 -0.41438 -0.38289 -0.37500 -0.37075 -0.36320 -0.35297 -0.32822 -0.27713 -0.25595 -0.25195 -0.23065 -0.22578 -0.21745 -0.09051 -0.04841 0.02393 0.02995 0.05214 0.06809 0.09386 0.09793 0.10995 0.12809 0.13176 0.13518 0.14574 0.15892 0.16957 0.17997 0.19199 0.21077 0.21698 0.23671 0.23966 0.25604 0.26191 0.28764 0.29462 0.30350 0.31508 0.31804 0.32417 0.33052 0.35728 0.36047 0.39278 0.41890 0.44480 0.45675 0.46721 0.49072 0.50497 0.51901 0.53887 0.56233 0.60852 0.61896 0.68331 0.72371 0.74201 0.75334 0.76537 0.77430 0.78508 0.80064 0.81006 0.83567 0.86381 0.87277 0.90547 0.93014 0.95027 0.98132 1.00300 1.02820 1.03475 1.07651 1.10345 1.12770 1.15061 1.18523 1.32038 1.34022 1.39316 1.62699 1.63295 1.69229 22.27422 22.37518 22.50089 22.53190 22.57891 22.66146 31.41421 31.44732 41.49570 41.51785 41.54679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77717 -18.76267 -18.75691 -14.08132 -14.06439 -10.06204 -10.02948 -9.98615 -9.96098 -9.94530 -9.93978 -0.99980 -0.96634 -0.94411 -0.90997 -0.86094 -0.75324 -0.66847 -0.64085 -0.61986 -0.59695 -0.53271 -0.52078 -0.48403 -0.44485 -0.44001 -0.42646 -0.41849 -0.41438 -0.38289 -0.37500 -0.37075 -0.36320 -0.35297 -0.32822 -0.27713 -0.25595 -0.25195 -0.23065 -0.22578 -0.21745 -0.09051 -0.04841 0.02393 0.02995 0.05214 0.06809 0.09386 0.09793 0.10995 0.12809 0.13176 0.13518 0.14574 0.15892 0.16957 0.17997 0.19199 0.21077 0.21698 0.23671 0.23966 0.25604 0.26191 0.28764 0.29462 0.30350 0.31508 0.31804 0.32417 0.33052 0.35728 0.36047 0.39278 0.41890 0.44480 0.45675 0.46721 0.49072 0.50497 0.51901 0.53887 0.56233 0.60852 0.61896 0.68331 0.72371 0.74201 0.75334 0.76537 0.77430 0.78508 0.80064 0.81006 0.83567 0.86381 0.87277 0.90547 0.93014 0.95027 0.98132 1.00300 1.02820 1.03475 1.07651 1.10345 1.12770 1.15061 1.18523 1.32038 1.34022 1.39316 1.62699 1.63295 1.69229 22.27422 22.37518 22.50089 22.53190 22.57891 22.66146 31.41421 31.44732 41.49570 41.51785 41.54679 0.58058 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00212 -0.00903 -0.12232 0.00885 -0.00219 0.02117 0.00332 0.01371 0.00482 0.04847 -0.01154 0.01969 -0.00608 -0.00939 0.00212 -0.01368 0.00629 0.00269 -0.00341 0.00414 0.00235 -0.00508 -0.00012 0.00290 0.04162 0.00155 0.00128 -0.00304 -0.00641 -0.00053 0.00460 -0.00697 -0.00914 -0.04774 -0.03415 -0.00535 0.00294 0.00782 0.01445 0.00681 0.01128 0.00296 0.00173 -0.00499 0.01125 -0.00200 -0.00724 -0.00740 0.00487 -0.00001 -0.00713 -0.00102 0.00203 0.00609 -0.00460 -0.00477 -0.01062 -0.01567 0.01051 -0.01164 -0.00622 0.00695 0.01171 0.00099 -0.00503 -0.00534 0.00264 -0.00780 0.00151 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13241 0.85939 0.94814 0.89807 1.19504 1.14965 1.05974 0.38698 0.39860 0.24624 1.13253 0.85916 0.97505 0.85876 1.24789 1.07866 1.04530 0.43178 0.25639 0.35909 1.13253 0.85918 0.97556 0.85106 1.02983 1.27885 1.06967 0.24528 0.43707 0.36576 1.15921 0.83106 0.83345 0.72151 1.00819 0.99866 1.10677 0.16061 0.20015 0.37404 1.15913 0.83118 0.82967 0.71139 1.00398 1.00438 1.12218 0.10623 0.19715 0.38797 1.17430 0.81414 0.75153 0.38762 0.89739 0.88059 0.84424 -0.04432 -0.11085 0.17906 1.17437 0.81415 0.74107 0.66150 0.81641 0.87357 0.91214 0.08547 0.15350 0.15981 1.17454 0.81401 0.78993 0.24749 0.82681 0.89653 0.76709 0.11612 0.11457 0.14609 1.17439 0.81415 0.76066 0.49425 0.81969 0.97610 0.79029 0.05450 0.17178 0.16993 1.17446 0.81446 0.79337 0.13168 0.85962 0.83820 0.80678 0.06815 0.21042 0.14357 1.17437 0.81436 0.74796 0.66671 0.92024 0.94739 0.76138 0.17728 0.21152 0.08811 0.50837 0.26229 0.51207 0.23885 0.50732 0.20160 0.48134 0.15462 0.48663 0.16386 0.51197 0.27290 0.51392 0.24944 0.51261 0.27694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.274266 -0.244621 -0.244797 -0.393649 -0.353248 0.226308 -0.391993 0.106818 -0.225749 0.159283 -0.509336 0.229337 0.249078 0.291083 0.364036 0.349508 0.215124 0.236637 0.210448 0.00000 -6.95271808e-01 -1.10535049e+00 -5.54714162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7672 -2.8095 -1.4099 3.6062 -73.0664 -64.3043 -65.9583 -0.8512 8.2470 -0.1457 -5.2901 3.4720 1.8181 -0.8512 8.2470 -0.1457 -16.0384 -18.5898 -25.5720 35.3669 23.0050 -6.2953 6.1918 -3.0237 -30.6076 -3.8548 -1811.5894 -510.2856 -295.8652 -89.4158 253.7289 -86.3041 -79.4583 117.7445 -78.4625 -339.9416 -347.9279 -148.4163 7.4925 46.0433 -30.9545 0 -567.9434197 4.197E-9 3.254E-5 -3.9330598,2.5813576,1.3517022,-0.6328462,6.1314315,-0.1083372 C01 [X(C6H8N2O3)] -0.6952718 -1.1053505 -0.5547142 @ 0.000017160 0.000018333 0.000010590 0.000022014 0.000010284 -0.000017581 0.000048375 -0.000025781 -0.000038291 0.000069116 -0.000044564 -0.000053317 -0.000027638 -0.000021668 0.000002651 -0.000007167 0.000070439 0.000003930 -0.000002329 -0.000009477 -0.000019363 -0.000052201 -0.000061357 0.000000794 0.000068748 -0.000024356 -0.000009408 -0.000102458 0.000086197 0.000078800 0.000000647 -0.000005619 0.000005966 0.000005757 0.000007202 0.000005444 -0.000005174 0.000003410 0.000008156 -0.000023255 0.000003729 -0.000001234 -0.000018892 0.000012507 -0.000000356 0.000004720 -0.000000578 -0.000002867 0.000000727 -0.000011947 0.000006276 0.000003783 -0.000003495 0.000004086 -0.000001931 -0.000003259 0.000015724 148.07580000000002 AuxInfo=1/0/N:11,9,7,6,8,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,9.1,10.1/rA:19OO1O1NNC3CC3C3C3CHHHHHHHH/rB:;;;;;s1s6;s2s4s6;s5s6;s3s4s5;s1;s7;s7;s9;s4;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000259227 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:11,9,7,6,8,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,9.1,10.1/rA:19OO1O1NNC3CC3C3C3CHHHHHHHH/rB:;;;;;s1s6;s2s4s6;s5s6;s3s4s5;s1;s7;s7;s9;s4;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2651.inp" -scrdir="/scratch/" chk=000259227-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000041 0.015866 0.006065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.140903e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.0472393750 126 296 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,9,7,6,8,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,9.1,10.1/rA:19OO1O1NNC3CC3C3C3CHHHHHHHH/rB:;;;;;s1s6;s2s4s6;s5s6;s3s4s5;s1;s7;s7;s9;s4;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.320646 0.000000 6.390495 4.691077 0.000000 4.885220 2.337138 2.354653 0.000000 4.244658 4.097382 2.346522 2.345487 0.000000 2.482772 2.434073 4.162963 2.435227 2.420563 0.000000 1.467195 2.953381 5.682079 3.836603 3.821521 1.519257 0.000000 3.796823 1.265947 3.693050 1.429041 2.833804 1.469488 2.573041 0.000000 2.873194 3.639457 3.621964 2.730615 1.391085 1.374652 2.531399 2.453781 0.000000 5.170756 3.662934 1.258592 1.403810 1.411541 2.904498 4.423643 2.544560 2.470557 0.000000 1.468002 4.718888 6.674440 5.246928 4.667326 3.146942 2.443519 4.252120 3.471623 5.518356 0.000000 2.143760 2.593661 6.144838 4.061426 4.545221 2.155605 1.109366 2.669699 3.380234 4.905708 2.625389 0.000000 2.047576 3.349171 6.151509 4.326355 4.318917 2.173150 1.104753 3.089467 3.064851 4.916867 3.325800 1.787708 0.000000 2.551829 4.566719 4.472017 3.822745 2.126441 2.149317 2.758665 3.458924 1.093697 3.429035 3.215584 3.745026 3.201920 0.000000 5.793852 2.525955 2.561511 1.025236 3.270483 3.360475 4.656161 2.096038 3.755849 2.067608 6.098299 4.715562 5.104181 4.847879 0.000000 4.837872 5.118085 2.532391 3.261168 1.021485 3.344154 4.639859 3.855122 2.109833 2.064157 5.215190 5.438181 5.099338 2.422292 4.100815 0.000000 2.132926 4.641716 7.264593 5.594793 5.434924 3.624931 2.723349 4.467880 4.260041 6.094598 1.109177 2.438352 3.582647 4.182056 6.331296 6.088561 0.000000 2.062877 5.806255 7.421548 6.199683 5.313677 4.075149 3.358474 5.279810 4.150324 6.313013 1.101139 3.642295 4.087072 3.633757 7.088655 5.699046 1.805601 0.000000 2.145927 4.479701 5.869059 4.630826 4.004375 2.891539 2.751752 3.861175 3.028127 4.789048 1.109664 2.953653 3.780349 2.935082 5.468642 4.525314 1.804843 1.805729 0.000000 C6H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,9,7,6,8,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,9.1,10.1/rA:19OO1O1NNC3CC3C3C3CHHHHHHHH/rB:;;;;;s1s6;s2s4s6;s5s6;s3s4s5;s1;s7;s7;s9;s4;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.9765220 0.7067775 0.5640372 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3221 LenP2D= 11551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.91D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.672555067616 -567.697322650005 -0.024767582389 -567.828630715011 -0.131308065006 -567.096933065396 0.731697649615 -567.884629357241 -0.787696291845 -567.931095039125 -0.046465681883 -567.942694473761 -0.011599434637 -567.943305390160 -0.000610916398 -567.943363422006 -0.000058031846 -567.943368447862 -0.000005025856 -567.943434718741 -0.000066270879 -567.943433199829 0.000001518912 -567.943434968652 -0.000001768823 -567.943434974675 -0.000000006023 -567.943434999342 -0.000000024667 -567.943435002269 -0.000000002927 -567.943435002323 -0.000000000054 -567.943435002328 -0.000000000006 -567.943435002337 -0.000000000009 -567.943435002 19 5.654398983964e+02 -2.543007146649e+03 8.025765738750e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33058804. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.25D+02 9.37D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 8.84D+01 1.81D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 5.17D-01 1.17D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 4.25D-04 2.51D-03. 43 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 6.57D-08 2.59D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 4.98D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 1.01D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.786 10.152 97.120 -4.867 2.673 52.035 195.920 45.182 227.810 -15.631 12.150 81.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.500S 2018-02-21T07:38:29.000+01:00 -18.77717 -18.76267 -18.75692 -14.08132 -14.06439 -10.06204 -10.02948 -9.98615 -9.96098 -9.94530 -9.93978 -0.99980 -0.96634 -0.94411 -0.90997 -0.86094 -0.75324 -0.66847 -0.64085 -0.61985 -0.59695 -0.53271 -0.52078 -0.48403 -0.44485 -0.44001 -0.42646 -0.41849 -0.41438 -0.38289 -0.37500 -0.37075 -0.36320 -0.35297 -0.32822 -0.27713 -0.25595 -0.25195 -0.23065 -0.22578 -0.21744 -0.09050 -0.04841 0.02393 0.02996 0.05215 0.06810 0.09386 0.09793 0.10996 0.12809 0.13176 0.13519 0.14574 0.15892 0.16959 0.17997 0.19199 0.21079 0.21700 0.23671 0.23966 0.25604 0.26191 0.28761 0.29466 0.30350 0.31508 0.31807 0.32416 0.33053 0.35730 0.36051 0.39279 0.41890 0.44481 0.45678 0.46717 0.49072 0.50497 0.51902 0.53888 0.56231 0.60850 0.61895 0.68331 0.72371 0.74202 0.75334 0.76537 0.77431 0.78508 0.80064 0.81008 0.83566 0.86380 0.87279 0.90546 0.93013 0.95028 0.98134 1.00301 1.02821 1.03478 1.07652 1.10345 1.12771 1.15061 1.18524 1.32037 1.34022 1.39317 1.62699 1.63295 1.69224 22.27421 22.37518 22.50089 22.53189 22.57891 22.66145 31.41421 31.44732 41.49570 41.51785 41.54679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.274277 -0.244599 -0.244813 -0.393685 -0.353288 0.226201 -0.391919 0.106784 -0.225658 0.159343 -0.509384 0.229349 0.249074 0.291065 0.364043 0.349514 0.215131 0.236655 0.210463 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 C C C C C C -0.274277 -0.244599 -0.244813 -0.029642 -0.003774 0.226201 0.086504 0.106784 0.065407 0.159343 0.152866 0.00000 7.32081370e-01 -1.20981769e+00 1.15249770e-01 1.11785806e+02 1.01521488e+01 9.71196064e+01 -4.86661268e+00 2.67340593e+00 5.20348992e+01 -5.0329 0.0002 0.0003 0.0004 6.4556 10.5111 40.3107 74.4181 120.7805 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 40.1536 74.4076 120.7797 148.5687 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