Gaussian 09 GINC-KIMIK2034 CBGUSER 000254428 EM64L-G09RevD.01 14-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 164.07519999999994 0 1 AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30043.inp" -scrdir="/scratch/" chk=000254428.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 000254428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 9 11 12 18 12 6 9 16 11 17 8 9 10 12 13 14 11 15 1.2174 1.213 1.3741 0.9975 1.2073 1.4088 1.4159 1.0327 1.431 1.033 1.4934 1.4996 1.341 1.5002 1.1267 1.1216 1.4782 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 9 5 5 11 8 8 9 7 7 7 12 12 13 1 1 5 7 7 11 2 2 6 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 9 16 16 11 17 17 9 10 10 12 13 14 13 14 14 5 7 7 11 15 15 6 10 10 4 8 8 112.781 120.4085 113.7559 117.3346 119.8556 113.3084 117.1084 113.8226 125.6969 120.4559 114.7927 110.3019 109.5197 109.8375 108.8276 102.8825 117.7759 125.5458 116.4736 122.3156 122.8538 114.8132 116.9249 126.8076 116.0882 120.1922 108.8101 130.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 18 18 9 9 16 16 6 6 16 16 5 5 17 17 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 13 13 14 14 7 7 15 15 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 4 8 11 17 11 17 1 7 1 7 2 10 2 10 12 13 14 12 13 14 1 5 1 5 11 15 11 15 3 4 3 4 3 4 2 6 2 6 0.0135 -178.8661 26.0715 171.0958 173.2146 -41.7611 165.7944 -19.113 19.7804 -165.127 165.3926 -19.1389 21.6501 -162.8814 154.7688 30.0569 -82.4854 -27.0397 -151.7516 95.7062 -0.2246 -174.8871 -178.5209 6.8166 -179.2271 2.3692 -1.1462 -179.55 -154.23 27.0529 -29.2744 152.0086 82.6525 -96.0645 -178.0135 7.034 0.5091 -174.4434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3311 LenP2D= 11878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.48D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00052 0.00180 0.00998 0.01062 0.01309 0.01447 0.01636 0.01984 0.02058 0.03941 0.04220 0.04356 0.04909 0.06603 0.10945 0.14158 0.15063 0.15559 0.16018 0.16306 0.21211 0.22429 0.23557 0.24259 0.24850 0.25099 0.25286 0.26720 0.30967 0.31433 0.31621 0.32311 0.32863 0.33174 0.33686 0.36328 0.40909 0.41235 0.42368 0.42771 0.47071 0.48314 0.53423 0.59531 0.79981 0.94684 0.97644 RFO step: Lambda=-4.21521861D-09. 1 2 0.00084221 0.00000065 0.00000064 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.40515 2.39710 2.64812 1.88183 2.36233 2.65695 2.62987 1.93286 2.64923 1.93260 2.85769 2.82346 2.59503 2.86312 2.09388 2.09407 2.79354 2.06454 1.90802 2.15828 2.05542 2.06948 2.14824 2.05452 2.08043 1.96150 2.21498 2.10670 2.06655 1.90623 1.90540 1.88657 1.88731 1.79191 2.10275 2.17218 2.00826 2.14760 2.11406 2.02152 2.09668 2.18922 1.99729 2.12301 1.90390 2.25628 0.00129 -3.13880 -0.00013 3.13772 3.13832 -0.00701 3.14001 -0.00063 0.00158 -3.13906 3.14017 -0.00034 0.00237 -3.13814 -3.12575 0.98932 -0.95737 0.01784 -2.15027 2.18623 0.00484 -3.13774 -3.13862 0.00199 3.13680 -0.00604 -0.00264 3.13770 -3.12464 0.01861 -0.94688 2.19638 0.98127 -2.15866 -3.13868 0.00176 0.00410 -3.13865 0.00000 0.00000 0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00008 -0.00024 0.00003 0.00006 0.00007 0.00011 0.00005 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00006 -0.00114 -0.00114 -0.00117 -0.00126 -0.00125 -0.00128 -0.00021 -0.00018 -0.00011 -0.00007 0.00020 0.00041 0.00008 0.00029 -0.00111 -0.00128 -0.00113 -0.00130 -0.00111 -0.00129 -0.00010 -0.00003 -0.00030 -0.00023 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00010 0.00007 0.00022 0.00003 0.00002 -0.00008 -0.00009 0.00004 0.00006 -0.00010 -0.00009 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 0.00007 -0.00002 0.00006 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00007 -0.00006 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00006 -0.00002 0.00003 0.00003 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00008 -0.00020 -0.00001 0.00017 0.00014 0.00032 0.00008 0.00004 -0.00007 -0.00011 0.00009 0.00003 -0.00009 -0.00015 -0.00113 -0.00110 -0.00118 -0.00125 -0.00122 -0.00130 -0.00026 -0.00022 -0.00015 -0.00011 0.00027 0.00039 0.00014 0.00026 -0.00111 -0.00124 -0.00115 -0.00129 -0.00108 -0.00122 -0.00016 -0.00010 -0.00027 -0.00022 2.40515 2.39709 2.64818 1.88182 2.36230 2.65695 2.62986 1.93286 2.64922 1.93260 2.85769 2.82347 2.59502 2.86313 2.09387 2.09406 2.79356 2.06454 1.90797 2.15829 2.05541 2.06948 2.14824 2.05451 2.08044 1.96154 2.21495 2.10670 2.06649 1.90621 1.90543 1.88660 1.88729 1.79197 2.10275 2.17218 2.00825 2.14761 2.11410 2.02148 2.09669 2.18921 1.99728 2.12304 1.90387 2.25627 0.00121 -3.13900 -0.00014 3.13788 3.13847 -0.00669 3.14009 -0.00059 0.00151 -3.13917 3.14025 -0.00031 0.00228 -3.13828 -3.12688 0.98822 -0.95855 0.01659 -2.15149 2.18493 0.00458 -3.13796 -3.13876 0.00188 3.13707 -0.00565 -0.00250 3.13797 -3.12575 0.01737 -0.94803 2.19509 0.98019 -2.15988 -3.13884 0.00166 0.00382 -3.13886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.005295 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.988972e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 9 11 12 18 12 6 9 16 11 17 8 9 10 12 13 14 11 15 1.2727 1.2685 1.4013 0.9958 1.2501 1.406 1.3917 1.0228 1.4019 1.0227 1.5122 1.4941 1.3732 1.5151 1.108 1.1081 1.4783 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 9 5 5 11 8 8 9 7 7 7 12 12 13 1 1 5 7 7 11 2 2 6 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 9 16 16 11 17 17 9 10 10 12 13 14 13 14 14 5 7 7 11 15 15 6 10 10 4 8 8 109.3213 123.6605 117.7668 118.5724 123.0849 117.7152 119.1996 112.3857 126.9092 120.705 118.4044 109.2189 109.1712 108.0927 108.135 102.669 120.4786 124.4568 115.0646 123.0485 121.1267 115.8248 120.1307 125.4329 114.4364 121.6395 109.0852 129.2753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 18 18 9 9 16 16 6 6 16 16 5 5 17 17 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 13 13 14 14 7 7 15 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 12 12 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 4 8 11 17 11 17 1 7 1 7 2 10 2 10 12 13 14 12 13 14 1 5 1 5 11 15 11 15 3 4 3 4 3 4 2 6 2 0.0737 -179.8398 -0.0074 179.7779 179.8128 -0.4019 179.9095 -0.0362 0.0908 -179.8549 179.9182 -0.0197 0.136 -179.802 -179.0925 56.684 -54.853 1.0222 -123.2013 125.2617 0.2772 -179.7795 -179.8294 0.1138 179.7252 -0.3462 -0.1515 179.7772 -179.0288 1.0663 -54.2521 125.8431 56.2226 -123.6822 -179.8332 0.101 0.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.313410 0.000000 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AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.480265 0.000000 4.979391 6.775152 0.000000 5.198315 4.888255 2.316098 0.000000 2.313748 3.612585 6.131388 5.413671 0.000000 3.615627 2.315113 6.563372 5.344742 1.405997 0.000000 2.450322 3.680944 3.781011 3.047520 2.435333 2.809909 0.000000 2.811852 5.022032 2.376479 2.501246 3.760722 4.315966 1.512225 0.000000 1.272750 4.209722 4.868185 4.516241 1.391665 2.466297 1.494110 2.498029 0.000000 3.670587 2.443080 4.440305 2.934081 2.786017 2.421841 1.373229 2.582018 2.492679 0.000000 4.214317 1.268489 5.916189 4.323319 2.468630 1.401911 2.507030 3.940439 2.942679 1.478279 0.000000 4.326644 5.375132 1.401325 1.250090 5.029682 5.288194 2.600408 1.515097 3.900958 3.066704 4.544934 0.000000 2.709440 5.662867 2.569761 3.203898 4.028891 4.755962 2.148882 1.108032 2.719974 3.295064 4.546334 2.136810 0.000000 2.680484 5.675959 2.585757 3.194620 4.020264 4.756566 2.148345 1.108134 2.705178 3.304931 4.554793 2.137437 1.730398 0.000000 4.590496 2.690075 4.155097 2.207593 3.878014 3.395330 2.151838 2.859307 3.496090 1.092510 2.187687 2.761173 3.638552 3.653603 0.000000 2.534206 4.402420 6.951105 6.396580 1.022825 2.088764 3.374800 4.577379 2.084338 3.808442 3.366855 5.933217 4.723682 4.710059 4.900096 0.000000 4.400932 2.545799 7.584024 6.298802 2.088105 1.022688 3.832035 5.336150 3.361120 3.365007 2.100032 6.299076 5.745891 5.747592 4.257152 2.358142 0.000000 5.943528 7.195914 0.995819 2.389818 6.954765 7.257338 4.546682 3.252725 5.747441 4.996108 6.467481 1.969464 3.495855 3.506598 4.510954 7.818382 8.266925 0.000000 1.4350159 0.6249487 0.4365190 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 3570 NPrTT= 18798 LenC2= 3299 LenP2D= 11815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.492652026303 -640.903680230593 0.588971795709 -641.458689663672 -0.555009433079 -641.844224216888 -0.385534553216 -641.841919706127 0.002304510761 -641.847906902626 -0.005987196499 -641.849607892837 -0.001700990211 -641.849645535477 -0.000037642640 -641.849659859929 -0.000014324451 -641.849660975851 -0.000001115922 -641.849690572186 -0.000029596335 -641.849690457620 0.000000114565 -641.849690655632 -0.000000198011 -641.849690669114 -0.000000013483 -641.849690697880 -0.000000028765 -641.849690700256 -0.000000002376 -641.849690700391 -0.000000000136 -641.849690700394 -0.000000000003 -641.849690700405 -0.000000000011 -641.849690700 19 6.397408436730e+02 -2.868476969310e+03 9.049465457803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10784529e-01 -6.89256508e-01 2.76270060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.043081144 -0.060497979 0.021684147 0.038640430 0.066191599 -0.023484641 -0.025096653 -0.010283244 0.013840142 0.027421192 0.059588172 -0.023896725 -0.005186489 -0.005094975 -0.009376118 -0.000905663 0.008103382 0.007850085 -0.002664571 -0.025038737 0.008116205 -0.006640659 -0.019673936 0.004378499 0.041963294 0.046819172 -0.009375738 0.017527112 0.027193542 -0.011249256 -0.020514197 -0.059629043 0.014545313 -0.021751985 -0.041312398 0.014547812 0.004640110 0.009078779 -0.009274255 0.001203804 0.004958984 0.004400191 0.002577403 -0.006802625 0.002948941 -0.007710297 0.002789621 0.002011101 -0.005067254 0.004495911 -0.005135057 0.004645566 -0.000886226 -0.002530647 0.066191599 0.024303262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -641.868899692560 -641.868954750701 -0.000055058142 -641.868955135292 -0.000000384590 -641.868964094539 -0.000008959248 -641.868960198957 0.000003895582 -641.868964301726 -0.000004102769 -641.868964398830 -0.000000097104 -641.868964458736 -0.000000059905 -641.868964459835 -0.000000001100 -641.868964459926 -0.000000000090 -641.868964459959 -0.000000000033 -641.868964459963 -0.000000000004 -641.868964460 12 6.391114161164e+02 -2.849940369879e+03 8.960426229170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826728 -18.788186 -18.756041 -18.748856 -14.103630 -14.098071 -10.061317 -10.031729 -10.026681 -9.966896 -9.946034 -9.941942 -1.036125 -1.000938 -0.962752 -0.956075 -0.932926 -0.793797 -0.785056 -0.716035 -0.632880 -0.625868 -0.569846 -0.563339 -0.509792 -0.493975 -0.451801 -0.448514 -0.431606 -0.427461 -0.420016 -0.381364 -0.377880 -0.368624 -0.362170 -0.359950 -0.352648 -0.313534 -0.294832 -0.261178 -0.252548 -0.233145 -0.223929 -0.208922 -0.111811 -0.069865 -0.037708 0.016919 0.026119 0.027609 0.050193 0.086155 0.100026 0.118658 0.126400 0.144198 0.149179 0.167434 0.177070 0.201067 0.204051 0.214858 0.230696 0.244790 0.258646 0.260743 0.291891 0.296523 0.304969 0.321090 0.342302 0.342739 0.357141 0.379110 0.393002 0.401534 0.418661 0.432263 0.436428 0.451113 0.472354 0.479128 0.487810 0.513600 0.538347 0.576215 0.579230 0.609725 0.624448 0.626634 0.649431 0.686948 0.723024 0.742565 0.756147 0.773968 0.776874 0.794640 0.801340 0.817507 0.831798 0.842645 0.887916 0.899369 0.923811 0.971064 1.002374 1.016191 1.026786 1.063360 1.090414 1.170843 1.263950 1.333156 1.375988 1.444058 1.554642 1.649219 1.685678 1.731828 22.274038 22.411246 22.491959 22.544838 22.622453 22.689954 31.373020 31.451256 41.437212 41.508200 41.530862 41.569114 29.115963 29.117057 29.117716 29.117733 22.045538 22.045811 15.957883 15.956508 15.957227 15.955170 15.954472 15.952852 2.509899 2.085072 2.518008 2.855928 2.548943 2.270732 1.608040 1.576915 1.710221 1.740366 1.783864 1.783146 1.613269 1.568827 1.154679 2.054577 1.367039 1.832397 1.654079 2.242194 1.538033 1.884129 1.557334 2.319919 2.258876 1.672392 2.401678 1.655397 2.464400 2.370231 2.408053 2.253141 1.816516 2.261874 2.196931 1.304820 1.545480 2.585563 2.183498 1.340980 2.031499 2.222069 1.987919 1.700716 2.454993 1.216788 1.605161 1.524203 1.570500 1.428618 1.174435 1.724267 2.062262 1.262171 2.317955 1.934777 1.190883 2.063274 2.052238 1.975297 2.214878 1.846512 1.910983 1.445766 1.916244 2.893186 1.470454 3.234443 2.028470 2.844160 3.222305 1.970359 2.917150 2.377769 2.037287 2.465998 2.500866 2.639565 2.615854 2.310018 2.631094 2.650666 2.933214 2.677396 2.610553 2.615165 2.646851 2.875616 2.702361 2.869911 2.983287 2.690814 2.887956 2.908092 2.957089 2.948869 2.946498 2.554134 2.783464 2.486533 3.610331 2.969263 3.028012 3.753310 4.772914 5.152202 5.134280 5.241770 57.414137 57.401491 57.404685 57.393389 57.391689 57.390102 80.096717 80.049163 105.854676 105.842597 105.845345 105.840646 6.391114161164D+02 PT1661.900S 2018-02-14T08:28:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.230990 -0.220111 -0.409972 -0.211411 -0.341290 -0.334041 0.296708 -0.594739 0.120096 -0.402249 0.179338 0.201993 0.301440 0.280565 0.314591 0.334952 0.332661 0.382461 0.00000 -14.09807 -10.06132 -10.03173 -10.02668 -9.96690 -9.94603 -9.94194 -1.03612 -1.00094 -0.96275 -0.95607 -0.93293 -0.79380 -0.78506 -0.71604 -0.63288 -0.62587 -0.56985 -0.56334 -0.50979 -0.49397 -0.45180 -0.44851 -0.43161 -0.42746 -0.42002 -0.38136 -0.37788 -0.36862 -0.36217 -0.35995 -0.35265 -0.31353 -0.29483 -0.26118 -0.25255 -0.23314 -0.22393 -0.20892 -0.11181 -0.06987 -0.03771 0.01692 0.02612 0.02761 0.05019 0.08615 0.10003 0.11866 0.12640 0.14420 0.14918 0.16743 0.17707 0.20107 0.20405 0.21486 0.23070 0.24479 0.25865 0.26074 0.29189 0.29652 0.30497 0.32109 0.34230 0.34274 0.35714 0.37911 0.39300 0.40153 0.41866 0.43226 0.43643 0.45111 0.47235 0.47913 0.48781 0.51360 0.53835 0.57622 0.57923 0.60973 0.62445 0.62663 0.64943 0.68695 0.72302 0.74256 0.75615 0.77397 0.77687 0.79464 0.80134 0.81751 0.83180 0.84264 0.88792 0.89937 0.92381 0.97106 1.00237 1.01619 1.02679 1.06336 1.09041 1.17084 1.26395 1.33316 1.37599 1.44406 1.55464 1.64922 1.68568 1.73183 22.27404 22.41125 22.49196 22.54484 22.62245 22.68995 31.37302 31.45126 41.43721 41.50820 41.53086 41.56911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82673 -18.78819 -18.75604 -18.74886 -14.10363 -14.09807 -10.06132 -10.03173 -10.02668 -9.96690 -9.94603 -9.94194 -1.03612 -1.00094 -0.96275 -0.95607 -0.93293 -0.79380 -0.78506 -0.71604 -0.63288 -0.62587 -0.56985 -0.56334 -0.50979 -0.49397 -0.45180 -0.44851 -0.43161 -0.42746 -0.42002 -0.38136 -0.37788 -0.36862 -0.36217 -0.35995 -0.35265 -0.31353 -0.29483 -0.26118 -0.25255 -0.23314 -0.22393 -0.20892 -0.11181 -0.06987 -0.03771 0.01692 0.02612 0.02761 0.05019 0.08615 0.10003 0.11866 0.12640 0.14420 0.14918 0.16743 0.17707 0.20107 0.20405 0.21486 0.23070 0.24479 0.25865 0.26074 0.29189 0.29652 0.30497 0.32109 0.34230 0.34274 0.35714 0.37911 0.39300 0.40153 0.41866 0.43226 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85918 0.97253 0.86590 1.22618 1.09503 1.05170 0.41705 0.27922 0.37837 1.13254 0.85916 0.97467 0.86470 1.21656 1.10778 1.04451 0.37679 0.31727 0.37409 1.13237 0.85936 0.95461 0.89304 1.01308 1.17293 1.25753 0.23612 0.38733 0.50331 1.13254 0.85916 0.97702 0.85855 1.28057 1.07662 1.01842 0.44012 0.23555 0.36129 1.15919 0.83110 0.83196 0.71803 0.97108 0.93681 1.17774 0.12331 0.15559 0.42493 1.15921 0.83111 0.83389 0.71155 0.97501 0.92396 1.18266 0.17344 0.09745 0.42559 1.17443 0.81397 0.75941 0.41262 0.90282 0.89887 0.76813 -0.09647 -0.09611 0.20481 1.17415 0.81417 0.72356 0.68562 0.87157 0.89772 0.95357 0.07084 0.13934 0.22133 1.17447 0.81405 0.78794 0.21361 0.82730 0.90204 0.78374 0.03702 0.13587 0.16725 1.17439 0.81393 0.75536 0.60990 0.89738 0.96415 0.74911 0.06505 0.18064 0.19471 1.17449 0.81410 0.79008 0.20836 0.91170 0.81793 0.77815 0.12186 0.02465 0.16226 1.17470 0.81394 0.80917 0.23882 0.80663 0.88956 0.72003 0.07529 0.10739 0.16462 0.49627 0.20723 0.49604 0.20637 0.49988 0.17812 0.48377 0.17398 0.48415 0.17374 0.47140 0.14419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.277674 -0.268078 -0.409669 -0.239830 -0.329743 -0.313872 0.257497 -0.551866 0.156711 -0.404627 0.196419 0.199857 0.296505 0.297592 0.321998 0.342253 0.342111 0.384416 0.00000 1.07763945e-01 -9.04680730e-01 2.56789917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2739 -2.2995 0.6527 2.4059 -52.7791 -82.4582 -70.2187 -20.4742 3.8797 6.3570 15.7062 -13.9728 -1.7334 -20.4742 3.8797 6.3570 -14.1590 -20.8834 -14.1468 -3.1035 -31.0934 3.7244 -4.7124 -5.2526 -4.7892 0.1600 -1483.9673 -958.9816 -141.4544 -209.0366 117.6769 35.0000 135.7988 73.4998 97.0866 -414.1070 -348.5135 -178.0809 57.1736 42.0044 33.1809 0 -641.8689645 5.091E-9 7.978E-6 11.6771825,-10.3884409,-1.2887416,-15.2220761,2.88445,4.7262707 C01[X(C6H6N2O4)] 0.1077639 -0.9046807 0.2567899 @ 0.000001122 0.000000195 0.000003497 -0.000003493 -0.000003183 -0.000002693 -0.000020298 -0.000011333 0.000006874 0.000005079 -0.000016759 0.000004064 -0.000004567 0.000000403 0.000001614 -0.000001879 0.000003654 -0.000000242 0.000001026 0.000001651 -0.000002666 -0.000009766 -0.000011307 0.000009267 0.000005598 -0.000002097 0.000001525 -0.000016318 -0.000004755 0.000000572 0.000008439 0.000002285 -0.000004334 0.000020580 0.000031050 -0.000013249 0.000003825 0.000006441 0.000001684 0.000000941 0.000003552 -0.000002915 0.000003518 0.000001479 -0.000001827 0.000000872 -0.000000194 0.000001003 0.000000193 -0.000002376 -0.000001313 0.000005127 0.000001295 -0.000000861 164.07519999999994 AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000254428 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30949.inp" -scrdir="/scratch/" chk=000254428-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 000254428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000025 0.073683 0.014532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.358682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.9173574168 132 312 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.480266 0.000000 4.979391 6.775151 0.000000 5.198315 4.888255 2.316097 0.000000 2.313748 3.612585 6.131388 5.413670 0.000000 3.615627 2.315113 6.563371 5.344742 1.405997 0.000000 2.450323 3.680944 3.781011 3.047520 2.435333 2.809909 0.000000 2.811852 5.022031 2.376479 2.501246 3.760721 4.315966 1.512224 0.000000 1.272750 4.209723 4.868185 4.516241 1.391665 2.466297 1.494111 2.498029 0.000000 3.670587 2.443080 4.440305 2.934082 2.786016 2.421840 1.373228 2.582018 2.492679 0.000000 4.214317 1.268489 5.916189 4.323319 2.468630 1.401911 2.507030 3.940439 2.942679 1.478279 0.000000 4.326645 5.375133 1.401324 1.250090 5.029682 5.288194 2.600408 1.515097 3.900958 3.066704 4.544935 0.000000 2.709441 5.662868 2.569761 3.203898 4.028892 4.755963 2.148883 1.108032 2.719975 3.295064 4.546335 2.136810 0.000000 2.680484 5.675959 2.585757 3.194620 4.020264 4.756565 2.148345 1.108134 2.705178 3.304931 4.554793 2.137437 1.730398 0.000000 4.590497 2.690075 4.155097 2.207593 3.878014 3.395330 2.151837 2.859307 3.496091 1.092510 2.187687 2.761173 3.638552 3.653604 0.000000 2.534206 4.402420 6.951104 6.396580 1.022825 2.088764 3.374800 4.577378 2.084338 3.808442 3.366855 5.933216 4.723683 4.710059 4.900096 0.000000 4.400933 2.545800 7.584024 6.298803 2.088105 1.022689 3.832035 5.336149 3.361120 3.365007 2.100033 6.299077 5.745892 5.747591 4.257152 2.358142 0.000000 5.943529 7.195914 0.995820 2.389818 6.954765 7.257338 4.546683 3.252726 5.747441 4.996108 6.467481 1.969464 3.495856 3.506599 4.510955 7.818382 8.266926 0.000000 C6H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,8,7,11,12,9,6,5,2,3,4,1/CRV:1.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3CC3C3C3C3HHHHHH/rB:;;;;s5;;s7;s1s5s7;s7;s2s6s10;s3s4s8;s8;s8;s10;s5;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 1.4350156 0.6249488 0.4365190 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= 3570 NPrTT= 18798 LenC2= 3299 LenP2D= 11815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.468839231794 -641.341323770943 0.127515460851 -641.706987017242 -0.365663246299 -640.699469295250 1.007517721992 -641.787770549725 -1.088301254475 -641.845103435109 -0.057332885384 -641.864297808582 -0.019194373473 -641.868698686445 -0.004400877863 -641.868962867416 -0.000264180971 -641.868987695905 -0.000024828490 -641.868991511661 -0.000003815756 -641.868954990290 0.000036521371 -641.868954618265 0.000000372025 -641.868955085875 -0.000000467610 -641.868955078702 0.000000007173 -641.868955087640 -0.000000008939 -641.868955091955 -0.000000004315 -641.868955092059 -0.000000000104 -641.868955092080 -0.000000000021 -641.868955092068 0.000000000013 -641.868955092 20 6.391113648455e+02 -2.849940183435e+03 8.960425060806e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712836. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.03D+02 8.97D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.37D+02 2.13D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 9.81D-01 1.69D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 1.37D-03 4.65D-03. 48 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 3.92D-07 6.17D-05. 13 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 3.53D-11 7.94D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.63D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.526 13.686 114.380 0.166 0.052 41.785 193.029 61.349 297.391 0.467 0.364 63.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT527.400S 2018-02-14T08:30:59.000+01:00 -18.82673 -18.78819 -18.75604 -18.74887 -14.10363 -14.09808 -10.06132 -10.03173 -10.02669 -9.96690 -9.94604 -9.94195 -1.03612 -1.00094 -0.96275 -0.95607 -0.93293 -0.79380 -0.78506 -0.71603 -0.63288 -0.62587 -0.56985 -0.56334 -0.50979 -0.49398 -0.45180 -0.44851 -0.43161 -0.42746 -0.42002 -0.38137 -0.37788 -0.36862 -0.36217 -0.35995 -0.35265 -0.31354 -0.29483 -0.26118 -0.25255 -0.23314 -0.22393 -0.20892 -0.11181 -0.06987 -0.03771 0.01692 0.02612 0.02761 0.05019 0.08614 0.10003 0.11866 0.12638 0.14420 0.14918 0.16743 0.17707 0.20106 0.20404 0.21484 0.23064 0.24479 0.25864 0.26071 0.29190 0.29653 0.30499 0.32111 0.34233 0.34275 0.35714 0.37909 0.39303 0.40155 0.41869 0.43226 0.43642 0.45112 0.47233 0.47912 0.48781 0.51362 0.53833 0.57621 0.57921 0.60973 0.62447 0.62664 0.64943 0.68694 0.72302 0.74256 0.75615 0.77394 0.77686 0.79464 0.80132 0.81752 0.83178 0.84265 0.88790 0.89935 0.92378 0.97105 1.00236 1.01619 1.02677 1.06335 1.09037 1.17086 1.26394 1.33316 1.37598 1.44403 1.55466 1.64921 1.68569 1.73185 22.27404 22.41124 22.49196 22.54484 22.62245 22.68995 31.37302 31.45126 41.43721 41.50820 41.53086 41.56911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.277672 -0.268067 -0.409686 -0.239839 -0.329695 -0.313894 0.257413 -0.551794 0.156649 -0.404432 0.196347 0.199880 0.296493 0.297575 0.321948 0.342242 0.342122 0.384409 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.277672 -0.268067 -0.025277 -0.239839 0.012547 0.028228 0.257413 0.042274 0.156649 -0.082484 0.196347 0.199880 0.00000 -2.75356161e-01 9.05536506e-01 1.49870872e-02 1.12526041e+02 1.36861265e+01 1.14379559e+02 1.66002052e-01 5.18032458e-02 4.17853582e+01 -6.4048 -6.2664 -4.8266 0.0007 0.0008 0.0010 11.6970 33.7790 101.7449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6634 33.7692 101.7441 134.8614 157.4113 221.3023 253.7768 300.2796 307.6012 394.4228 423.4158 478.5534 490.8725 492.0512 560.6895 574.3312 604.1347 638.8583 662.7909 726.1333 734.4294 797.6606 878.3100 909.1241 924.6537 975.9722 1047.9862 1085.7836 1152.8607 1202.3496 1243.6839 1256.3595 1299.3709 1334.2691 1373.7603 1400.2947 1412.4328 1464.6309 1581.1778 1604.5441 1663.8848 1671.5401 2997.8022 3032.1847 3186.2905 3515.4290 3541.2760 3551.1019 10.8905 3.2405 9.0076 8.8399 3.1273 7.6869 10.9280 9.3087 1.8819 9.6681 1.4453 11.6679 1.9076 5.1965 1.3979 5.3124 5.4949 1.3365 3.5790 7.2200 6.6016 6.8123 4.5899 1.9251 3.4269 1.7432 2.4058 2.9595 2.6544 1.1171 1.6667 1.7301 5.1068 3.2240 1.5347 1.8496 1.2393 2.2531 7.4780 4.8395 6.8135 8.3210 1.0628 1.0936 1.0936 1.0641 1.0797 1.0800 0.0009 0.0022 0.0549 0.0947 0.0457 0.2218 0.4147 0.4945 0.1049 0.8862 0.1527 1.5744 0.2708 0.7413 0.2589 1.0324 1.1816 0.3214 0.9263 2.2430 2.0980 2.5538 2.0862 0.9375 1.7263 0.9783 1.5568 2.0557 2.0786 0.9515 1.5189 1.6090 5.0800 3.3817 1.7065 2.1368 1.4566 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