Gaussian 09 GINC-KIMIK2022 CBGUSER 000066043 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.2156 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000066043.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 9 19 10 20 5 7 9 6 8 10 6 11 12 8 13 14 15 16 17 18 1.8188 1.3413 1.8188 1.3412 1.3948 1.3949 1.4913 1.3949 1.395 1.4915 1.3948 1.0869 1.0868 1.3949 1.0869 1.0869 1.0959 1.0959 1.0959 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 10 5 5 7 6 6 8 3 3 6 4 4 5 3 3 8 4 4 7 1 1 1 3 3 15 2 2 2 4 4 17 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 10 19 20 7 9 9 8 10 10 6 11 11 5 12 12 8 13 13 7 14 14 3 15 16 15 16 16 4 17 18 17 18 18 96.7003 96.7017 120.0064 119.9914 120.0022 119.9977 120.0228 119.9794 119.9956 120.7456 119.2588 120.0072 120.7421 119.2507 120.0021 120.7394 119.2584 119.9909 120.7388 119.2702 112.5326 108.509 108.39 110.5193 110.4202 106.2406 112.5265 108.3922 108.5133 110.4057 110.5265 106.2484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 19 20 20 20 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 11 11 3 3 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 8 8 8 8 3 15 16 4 17 18 6 11 6 11 8 13 8 13 1 15 16 1 15 16 5 12 5 12 7 14 7 14 2 17 18 2 17 18 4 12 4 12 4 14 4 14 62.7766 -59.8447 -174.8117 -62.7749 174.8341 59.8544 0.0047 179.9243 -179.9547 -0.0352 0.0 -179.913 179.9595 0.0464 89.9979 -148.5189 -31.2619 -89.9616 31.5217 148.7786 0.0095 -179.9337 -179.9902 0.0666 -0.0048 179.9176 179.995 -0.0827 -90.0043 31.2439 148.5059 89.996 -148.7558 -31.4938 -0.0095 179.9346 -179.9302 0.0138 0.0 -179.9235 179.9143 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3598 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.15D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00230 0.00478 0.00880 0.01598 0.01675 0.02132 0.02156 0.02156 0.02157 0.02158 0.02159 0.02174 0.05016 0.05731 0.06021 0.06963 0.10407 0.11905 0.14040 0.14125 0.15423 0.15749 0.15998 0.15999 0.16000 0.16004 0.17182 0.21759 0.22000 0.22099 0.22963 0.24029 0.24688 0.24696 0.25000 0.25718 0.26320 0.33296 0.34008 0.34142 0.34144 0.34203 0.34723 0.35175 0.35178 0.35182 0.35638 0.42106 0.42694 0.44052 0.46300 0.46478 0.49524 RFO step: Lambda=-2.35405649D-08. 1 2 0.00028866 0.00000005 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.62321 2.61856 3.62320 2.61856 2.68669 2.67686 2.85364 2.68669 2.67686 2.85364 2.65809 2.07166 2.07166 2.67226 2.07311 2.07311 2.08129 2.08402 2.08403 2.08129 1.67401 1.67401 2.06699 2.11430 2.10189 2.06699 2.11430 2.10189 2.10854 2.07981 2.09473 2.10854 2.07980 2.09473 2.10765 2.08753 2.08798 2.10765 2.08753 2.08798 1.98475 1.87998 1.78610 1.95039 1.95707 1.89641 1.98475 1.78611 1.87999 1.95707 1.95038 1.89640 0.96093 -1.21056 3.07542 -0.96111 -3.07560 1.21038 -0.00341 3.12251 3.13467 -0.02260 0.00340 3.13678 -3.13470 -0.00132 1.21364 -2.93649 -0.80231 -1.93154 0.20151 2.33569 0.00342 -3.12250 -3.13464 0.02263 -0.00341 -3.13679 3.13467 0.00129 -1.21333 0.80263 2.93679 1.93187 -2.33536 -0.20119 -0.00001 3.12577 -3.12578 0.00000 0.00000 3.13338 -3.13337 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00005 0.00001 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00004 0.00006 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00008 -0.00001 -0.00002 0.00007 0.00003 -0.00008 0.00001 -0.00002 -0.00001 0.00007 -0.00031 -0.00032 -0.00037 0.00030 0.00035 0.00031 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00005 0.00031 0.00034 0.00041 0.00032 0.00034 0.00041 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00005 -0.00032 -0.00041 -0.00034 -0.00032 -0.00042 -0.00034 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00007 0.00002 -0.00007 -0.00008 0.00009 0.00003 -0.00008 0.00009 0.00003 0.00007 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00007 -0.00003 0.00006 -0.00004 0.00001 -0.00006 0.00007 0.00006 -0.00004 0.00001 -0.00004 -0.00007 0.00015 0.00018 0.00024 0.00017 0.00008 0.00014 -0.00001 -0.00008 -0.00009 -0.00015 0.00001 0.00007 0.00009 0.00014 0.00012 0.00010 -0.00001 0.00004 0.00002 -0.00009 0.00000 0.00008 0.00008 0.00015 -0.00001 -0.00006 -0.00008 -0.00014 -0.00015 -0.00002 -0.00013 -0.00007 0.00006 -0.00005 0.00001 -0.00006 0.00007 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00009 0.00013 0.00003 -0.00009 0.00013 0.00003 0.00008 0.00001 0.00001 -0.00013 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00005 -0.00001 0.00012 -0.00011 -0.00001 0.00012 -0.00010 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00010 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00010 -0.00003 -0.00003 0.00000 -0.00005 0.00000 -0.00016 -0.00014 -0.00013 0.00047 0.00043 0.00045 0.00000 -0.00005 -0.00007 -0.00012 -0.00001 0.00003 0.00007 0.00010 0.00043 0.00043 0.00040 0.00036 0.00036 0.00032 -0.00001 0.00005 0.00006 0.00012 0.00001 -0.00002 -0.00006 -0.00010 -0.00047 -0.00043 -0.00047 -0.00039 -0.00036 -0.00039 0.00001 -0.00005 0.00006 0.00000 0.00000 0.00003 -0.00003 0.00000 3.62327 2.61855 3.62325 2.61855 2.68660 2.67699 2.85366 2.68660 2.67698 2.85367 2.65817 2.07167 2.07167 2.67213 2.07312 2.07312 2.08130 2.08404 2.08404 2.08130 1.67406 1.67406 2.06697 2.11442 2.10179 2.06698 2.11442 2.10178 2.10855 2.07982 2.09470 2.10855 2.07982 2.09471 2.10766 2.08747 2.08803 2.10766 2.08747 2.08803 1.98485 1.87995 1.78608 1.95034 1.95706 1.89641 1.98486 1.78608 1.87996 1.95706 1.95034 1.89640 0.96077 -1.21070 3.07529 -0.96064 -3.07516 1.21084 -0.00340 3.12246 3.13460 -0.02273 0.00340 3.13681 -3.13463 -0.00122 1.21407 -2.93606 -0.80191 -1.93118 0.20187 2.33602 0.00340 -3.12245 -3.13458 0.02275 -0.00340 -3.13681 3.13461 0.00120 -1.21379 0.80220 2.93633 1.93148 -2.33571 -0.20158 0.00000 3.12572 -3.12573 -0.00001 0.00000 3.13341 -3.13340 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.001012 0.000289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.514595e-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 R20 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 9 19 10 20 5 7 9 6 8 10 6 11 12 8 13 14 15 16 17 18 1.9173 1.3857 1.9173 1.3857 1.4217 1.4165 1.5101 1.4217 1.4165 1.5101 1.4066 1.0963 1.0963 1.4141 1.097 1.097 1.1014 1.1028 1.1028 1.1014 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 10 5 5 7 6 6 8 3 3 6 4 4 5 3 3 8 4 4 7 1 1 1 3 3 15 2 2 2 4 4 17 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 10 19 20 7 9 9 8 10 10 6 11 11 5 12 12 8 13 13 7 14 14 3 15 16 15 16 16 4 17 18 17 18 18 95.9137 95.9138 118.4296 121.1406 120.4295 118.4297 121.1407 120.4293 120.8106 119.1641 120.0192 120.8105 119.164 120.0195 120.7596 119.6064 119.6324 120.7595 119.6065 119.6324 113.7177 107.7149 102.3361 111.7493 112.1319 108.656 113.718 102.3364 107.7156 112.1316 111.7488 108.6556 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 20 20 20 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 11 11 3 3 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 9 9 9 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 8 8 8 3 15 16 4 17 18 6 11 6 11 8 13 8 13 1 15 16 1 15 16 5 12 5 12 7 14 7 14 2 17 18 2 17 18 4 12 4 12 4 14 4 55.0571 -69.36 176.2086 -55.0673 -176.2187 69.3499 -0.1951 178.9064 179.6034 -1.2951 0.1951 179.7243 -179.6049 -0.0756 69.5364 -168.2487 -45.9692 -110.6691 11.5457 133.8253 0.1957 -178.9058 -179.6016 1.2968 -0.1956 -179.7247 179.6033 0.0742 -69.5186 45.9873 168.2658 110.6881 -133.806 -11.5275 -0.0003 179.0936 -179.0942 -0.0003 0.0002 179.5292 -179.5289 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.2156 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.165400 0.000000 2.758790 5.253942 0.000000 5.253279 2.758858 2.789700 0.000000 3.550700 4.754869 1.394759 2.416058 0.000000 4.753875 3.551344 2.415776 1.394923 1.394800 0.000000 3.550583 4.754380 1.394909 2.415999 2.416001 2.789655 0.000000 4.753976 3.550739 2.416072 1.394983 2.789918 2.416101 1.394900 0.000000 1.818820 6.683758 1.491300 4.281000 2.499759 3.781474 2.500023 3.781821 0.000000 6.683425 1.818827 4.281200 1.491500 3.782137 2.500469 3.781789 2.499974 5.772500 0.000000 3.607149 5.534131 2.162576 3.395979 1.086907 2.146802 3.405945 3.876759 2.719470 4.646002 0.000000 5.532974 3.607862 3.395615 2.162637 2.146666 1.086848 3.876437 3.405987 4.645162 2.720318 2.457100 0.000000 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0.02197 -0.11065 0.02104 -0.05245 0.13197 -0.11340 0.01092 0.01214 -0.00045 0.00327 0.04905 -0.05189 0.69073 0.93383 -0.59251 0.25350 0.17036 -0.03929 0.18960 -0.21883 -0.09161 -0.16925 -0.10380 0.04914 -0.12618 -0.23852 0.01214 0.08979 0.12959 0.01424 -0.16108 0.03392 -0.23876 0.02509 -0.20333 0.03424 0.00800 -0.07899 -0.02110 0.15640 0.17907 0.01381 -0.00173 0.10175 -0.01284 -0.11675 0.02135 0.17886 -0.02494 -0.03047 0.19196 -0.04683 -0.03881 -0.04290 0.02340 -0.15058 -0.28243 0.09821 0.00491 0.07637 0.26630 -0.32805 0.70673 -0.07548 0.58655 -0.97024 1.10922 -1.15971 -0.65907 -0.23740 0.09469 -0.00334 0.04684 -0.09789 0.24188 -0.12983 0.07244 0.10230 0.10125 0.00050 -0.04475 -0.29774 0.16635 -0.03034 -0.04103 -0.06806 0.08353 0.23712 0.24634 -0.21871 -0.21406 0.00281 0.02028 0.00700 0.00657 -0.00501 0.01156 -0.02890 0.00063 -0.04347 -0.04271 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|20 H 1S|2S 0.74100 1.22743 0.97633 1.01004 1.07019 0.86706 1.80746 1.79753 1.79312 0.21007 0.21077 0.21215 0.81011 0.69594 0.62900 0.89993 0.58146 0.43572 0.74100 1.22743 0.97633 1.01004 1.07019 0.86705 1.80745 1.79753 1.79312 0.21007 0.21077 0.21215 0.81004 0.69603 0.62900 0.89977 0.58159 0.43573 1.17436 0.81399 0.75801 0.33016 0.90296 0.92967 0.77449 -0.20786 -0.21989 0.22051 1.17436 0.81399 0.75799 0.33042 0.90287 0.92960 0.77444 -0.20772 -0.21988 0.22055 1.17436 0.81401 0.75463 0.52919 0.93239 0.93767 0.76152 0.09127 0.15104 0.23280 1.17436 0.81401 0.75463 0.52923 0.93238 0.93766 0.76150 0.09125 0.15116 0.23282 1.17435 0.81402 0.75243 0.52613 0.93104 0.93504 0.76917 0.07466 0.14855 0.24652 1.17435 0.81402 0.75244 0.52616 0.93104 0.93502 0.76914 0.07469 0.14846 0.24655 1.17420 0.81416 0.70890 0.88404 0.89530 0.96958 0.84055 0.14260 0.37214 0.13654 1.17420 0.81416 0.70891 0.88400 0.89519 0.96961 0.84059 0.14254 0.37211 0.13657 0.51983 0.23729 0.51986 0.23725 0.52079 0.24088 0.52079 0.24088 0.51349 0.20826 0.51169 0.20301 0.51169 0.20302 0.51353 0.20818 0.51485 0.38934 0.51490 0.38930 -0.0004 -1.6618 2.0657 2.6512 -85.9326 -66.5036 -78.6231 -0.0029 -0.0005 4.9529 -8.9129 10.5162 -1.6033 -0.0029 -0.0005 4.9529 -0.0390 4.9651 55.2726 -0.0083 -9.6926 60.1543 0.0039 -7.3231 20.5733 0.0008 -3542.7406 -324.1221 -432.1775 -0.0314 -0.0209 -0.0050 -4.1165 -0.0286 10.5538 -528.2707 -601.4866 -133.8358 41.2142 0.0006 -0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.2156 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.452113 0.000000 2.878476 5.442553 0.000000 5.442529 2.878476 2.863030 0.000000 3.488258 4.759092 1.421735 2.459364 0.000000 4.759205 3.488083 2.459366 1.421735 1.406602 0.000000 3.883186 5.061477 1.416532 2.460725 2.438335 2.816834 0.000000 5.061332 3.883356 2.460726 1.416532 2.816833 2.438336 1.414098 0.000000 1.917322 6.893306 1.510079 4.373075 2.553860 3.846734 2.540411 3.843559 0.000000 6.893288 1.917313 4.373079 1.510083 3.846737 2.553864 3.843562 2.540413 5.883088 0.000000 3.342463 5.461358 2.177664 3.451066 1.096277 2.173309 3.430962 3.913019 2.757450 4.725671 0.000000 5.461541 3.342121 3.451069 2.177662 2.173312 1.096277 3.913020 3.430961 4.725670 2.757451 2.503520 0.000000 4.062024 5.926608 2.178425 3.449642 3.435574 3.913843 1.097042 2.176517 2.745513 4.715850 4.341012 5.010039 0.000000 5.926397 4.062300 3.449642 2.178425 3.913841 3.435574 2.176517 1.097041 4.715849 2.745512 5.010038 4.341010 2.498925 0.000000 2.484801 7.482965 2.173917 4.885291 3.464873 4.626973 2.652638 4.060804 1.101373 6.367347 3.815738 5.594336 2.401616 4.740652 0.000000 2.407450 7.471555 2.179759 4.896133 2.806445 4.161644 3.353936 4.554377 1.102818 6.380590 2.680671 4.898290 3.636002 5.476942 1.790616 0.000000 7.471666 2.407447 4.896122 2.179759 4.161703 2.806546 4.554303 3.353845 6.380576 1.102819 4.898382 2.680866 5.476836 3.635857 6.934459 6.713418 0.000000 7.482813 2.484803 4.885284 2.173915 4.626984 3.464893 4.060776 2.652600 6.367338 1.101373 5.594353 3.815772 4.740612 2.401550 6.685269 6.934544 1.790613 0.000000 1.385683 6.894523 2.956990 5.125205 3.720555 4.738354 3.519487 4.587172 2.478649 6.492525 3.905272 5.529427 3.581931 5.303352 2.778139 3.360659 7.237847 6.973925 0.000000 6.894547 1.385682 5.125398 2.957084 4.738365 3.720471 4.587515 3.519831 6.492722 2.478642 5.529355 3.904999 5.303788 3.582395 6.974331 7.237921 3.360662 2.778056 6.121015 0.000000 2.2523136 0.3847762 0.3639097 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= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3584 LenP2D= 12030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1106.19860809346 -1106.24921839446 -0.050610300996 -1106.34666230962 -0.097443915160 -1106.35234747651 -0.005685166895 -1106.35547461306 -0.003127136547 -1106.35555686442 -0.000082251356 -1106.35558950385 -0.000032639438 -1106.35559285539 -0.000003351532 -1106.35554236917 0.000050486221 -1106.35554266614 -0.000000296979 -1106.35554265913 0.000000007009 -1106.35554268190 -0.000000022766 -1106.35554268239 -0.000000000490 -1106.35554268260 -0.000000000208 -1106.35554268261 -0.000000000012 -1106.35554268 15 1.103318087033e+03 -3.875920138560e+03 1.034544977028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58905041e-04 -6.53812119e-01 8.12713352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024901705 0.021987712 -0.022400681 0.024942655 0.022041000 -0.022366682 -0.013233919 0.001070188 0.003164830 0.013210813 0.001054969 0.003206122 0.004349093 0.010344289 0.000017127 -0.004213318 0.010262373 0.000053309 0.002572684 -0.009581528 -0.000654380 -0.002568311 -0.009476466 -0.000641874 0.003169599 -0.006088628 0.025250613 -0.003340411 -0.005944366 0.025165312 -0.004971858 0.004352337 -0.000061877 0.005006761 0.004389134 -0.000067534 -0.005090677 -0.005192686 0.000874381 0.005072115 -0.005187107 0.000872405 -0.002238158 -0.004152688 0.002707546 -0.004465082 0.004927124 -0.003452020 0.004487367 0.004926927 -0.003446514 0.002239061 -0.004201846 0.002740022 0.008304321 -0.017739987 -0.005469663 -0.008331029 -0.017790750 -0.005490440 0.025250613 0.010481565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.36941177046 -1106.36943332594 -0.000021555474 -1106.36943353820 -0.000000212264 -1106.36943359920 -0.000000060999 -1106.36943363227 -0.000000033066 -1106.36943363462 -0.000000002349 -1106.36943363473 -0.000000000113 -1106.36943363476 -0.000000000034 -1106.36943363476 0.000000000007 -1106.36943363 9 1.102514027729e+03 -3.843552749269e+03 1.018849502384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.079854 -88.079852 -9.939117 -9.939111 -9.927633 -9.927610 -9.916725 -9.916421 -9.913462 -9.913137 -7.681590 -7.681581 -5.704996 -5.704993 -5.700404 -5.700401 -5.689891 -5.689888 -0.794243 -0.745019 -0.709819 -0.684251 -0.666421 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2.465800 3.109233 2.830779 3.218053 3.138139 2.976719 3.024467 2.957062 2.637788 2.707787 2.721209 2.549273 2.670031 2.596032 2.732709 2.938013 13.843752 13.845954 13.887443 13.886669 13.876434 13.878006 29.658448 29.670712 57.409272 57.414250 57.406980 57.405036 57.391147 57.381984 57.396971 57.382055 495.043057 495.090029 1.102514027729D+03 PT706.500S 2017-05-31T01:57:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S C C C C C C C C H H H H H H H H H H 0.024692 0.024698 0.523603 0.523380 -0.378893 -0.379005 -0.371911 -0.371863 -0.938000 -0.937872 0.242879 0.242889 0.238322 0.238334 0.278253 0.285301 0.285290 0.278297 0.095806 0.095799 0.00000 -9.92761 -9.91673 -9.91642 -9.91346 -9.91314 -7.68159 -7.68158 -5.70500 -5.70499 -5.70040 -5.70040 -5.68989 -5.68989 -0.79424 -0.74502 -0.70982 -0.68425 -0.66642 -0.61317 -0.57603 -0.55976 -0.52559 -0.45919 -0.44117 -0.41962 -0.39758 -0.38264 -0.37934 -0.37264 -0.36624 -0.36320 -0.33313 -0.31632 -0.31243 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0.15797 0.15342 -0.00985 -0.00076 0.24624 -0.00091 0.03559 0.05160 -0.03453 0.09025 0.22593 0.21549 -0.18960 -0.19290 -0.00228 -0.01519 0.00933 0.01444 -0.00157 -0.00120 -0.02413 -0.00319 -0.03762 -0.03841 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|20 H 1S|2S 0.74104 1.22737 0.97717 1.00965 1.07371 0.87834 1.80481 1.80119 1.78980 0.21060 0.21078 0.21278 0.77377 0.73318 0.58372 0.85693 0.73454 0.41059 0.74104 1.22737 0.97717 1.00965 1.07371 0.87834 1.80481 1.80119 1.78980 0.21060 0.21078 0.21278 0.77380 0.73317 0.58370 0.85699 0.73453 0.41053 1.17442 0.81405 0.75691 0.37220 0.89005 0.91465 0.77216 -0.18556 -0.22679 0.21823 1.17442 0.81405 0.75691 0.37220 0.89005 0.91465 0.77216 -0.18555 -0.22679 0.21823 1.17440 0.81404 0.75355 0.55103 0.92430 0.92579 0.75884 0.05722 0.14675 0.22875 1.17440 0.81404 0.75355 0.55103 0.92430 0.92579 0.75884 0.05719 0.14675 0.22875 1.17440 0.81405 0.75270 0.54655 0.92009 0.92166 0.76630 0.10930 0.14736 0.25023 1.17440 0.81405 0.75270 0.54655 0.92009 0.92166 0.76630 0.10932 0.14736 0.25024 1.17432 0.81417 0.71101 0.87631 0.88045 0.96003 0.80390 0.14023 0.33965 0.16290 1.17432 0.81417 0.71101 0.87631 0.88044 0.96001 0.80393 0.14022 0.33962 0.16292 0.51431 0.24159 0.51431 0.24158 0.51588 0.25044 0.51588 0.25044 0.51134 0.21982 0.50833 0.21059 0.50833 0.21059 0.51134 0.21982 0.49384 0.40325 0.49384 0.40325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S C C C C C C C C H H H H H H H H H H -0.029995 -0.029994 0.499669 0.499660 -0.334670 -0.334642 -0.402650 -0.402683 -0.862956 -0.862950 0.244099 0.244106 0.233676 0.233675 0.268837 0.281079 0.281082 0.268836 0.102909 0.102911 0.00000 8.27311951e-05 -7.01072205e-01 6.50612960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -1.7819 1.6537 2.4311 -87.4359 -69.3247 -76.4371 -0.0024 -0.0019 3.3304 -9.7033 8.4078 1.2955 -0.0024 -0.0019 3.3304 0.0033 -8.6001 42.6885 -0.0032 -16.8507 59.9792 0.0104 -10.8015 23.3580 0.0017 -3789.3226 -334.4462 -437.7415 -0.1669 -0.1093 -0.1090 39.0430 -0.0767 64.2817 -586.4030 -622.4711 -142.6120 56.8870 -0.0135 -0.0264 0 -1106.3694336 2.267E-9 2.466E-5 -7.2141803,6.2510183,0.963162,-0.0018056,-0.0014082,2.4760736 C01 [X(C8H10S2)] 0.0000827 -0.7010722 0.650613 @ -0.000006186 -0.000010399 -0.000006225 0.000007508 -0.000010838 -0.000006204 0.000002405 0.000085360 -0.000014262 -0.000002309 0.000084412 -0.000014640 -0.000044670 -0.000034423 0.000009412 0.000044583 -0.000034561 0.000010568 0.000072602 -0.000040788 0.000012326 -0.000072676 -0.000040174 0.000012151 -0.000000021 -0.000008903 -0.000002129 -0.000001209 -0.000008645 -0.000001692 0.000003023 0.000002105 -0.000008153 -0.000003183 0.000002163 -0.000008167 -0.000007552 0.000001056 0.000001662 0.000007562 0.000000965 0.000001793 0.000000351 -0.000000246 0.000003838 -0.000002843 0.000004651 0.000001837 0.000003143 0.000004650 0.000001074 0.000000231 0.000000111 0.000004087 -0.000002549 0.000001566 0.000001412 0.000001789 0.000001939 0.000001311 160.2156 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066043 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.2156 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29629.inp" -scrdir="/scratch/" chk=000066043-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 000066043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000109 0.000045 0.027761 0.010941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.934375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.8197711880 136 304 136 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.2156 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.452114 0.000000 2.878476 5.442554 0.000000 5.442528 2.878477 2.863030 0.000000 3.488258 4.759093 1.421735 2.459363 0.000000 4.759204 3.488084 2.459366 1.421734 1.406602 0.000000 3.883187 5.061477 1.416533 2.460725 2.438335 2.816834 0.000000 5.061332 3.883356 2.460726 1.416533 2.816833 2.438335 1.414098 0.000000 1.917321 6.893307 1.510078 4.373075 2.553860 3.846734 2.540412 3.843560 0.000000 6.893288 1.917312 4.373079 1.510083 3.846737 2.553864 3.843561 2.540413 5.883088 0.000000 3.342463 5.461358 2.177663 3.451065 1.096277 2.173309 3.430962 3.913019 2.757450 4.725671 0.000000 5.461541 3.342121 3.451069 2.177661 2.173312 1.096277 3.913020 3.430961 4.725670 2.757450 2.503520 0.000000 4.062024 5.926609 2.178425 3.449643 3.435574 3.913843 1.097042 2.176518 2.745513 4.715851 4.341012 5.010040 0.000000 5.926397 4.062300 3.449643 2.178425 3.913842 3.435574 2.176517 1.097041 4.715849 2.745512 5.010038 4.341010 2.498926 0.000000 2.484801 7.482966 2.173917 4.885291 3.464873 4.626973 2.652638 4.060804 1.101373 6.367347 3.815739 5.594337 2.401616 4.740652 0.000000 2.407450 7.471555 2.179759 4.896133 2.806445 4.161644 3.353937 4.554378 1.102818 6.380590 2.680671 4.898290 3.636002 5.476942 1.790616 0.000000 7.471666 2.407448 4.896123 2.179760 4.161703 2.806546 4.554304 3.353845 6.380576 1.102820 4.898382 2.680865 5.476837 3.635857 6.934459 6.713418 0.000000 7.482812 2.484802 4.885284 2.173915 4.626983 3.464893 4.060775 2.652600 6.367337 1.101373 5.594353 3.815772 4.740612 2.401549 6.685269 6.934543 1.790613 0.000000 1.385683 6.894524 2.956990 5.125205 3.720556 4.738354 3.519487 4.587172 2.478649 6.492525 3.905273 5.529428 3.581932 5.303352 2.778139 3.360659 7.237848 6.973925 0.000000 6.894548 1.385682 5.125400 2.957085 4.738366 3.720472 4.587515 3.519832 6.492722 2.478642 5.529356 3.904999 5.303789 3.582395 6.974332 7.237923 3.360663 2.778056 6.121016 0.000000 C8H10S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.2156 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:20SSC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.2523138 0.3847761 0.3639097 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= 3916 NPrTT= 18766 LenC2= 3584 LenP2D= 12030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1106.22666710140 -1106.26756087211 -0.040893770708 -1106.35652813538 -0.088967263276 -1106.36493272582 -0.008404590436 -1106.36944332834 -0.004510602521 -1106.36952732524 -0.000083996900 -1106.36954940063 -0.000022075392 -1106.36955296957 -0.000003568933 -1106.36946285914 0.000090110424 -1106.36946299570 -0.000000136556 -1106.36946298072 0.000000014978 -1106.36946301879 -0.000000038069 -1106.36946302077 -0.000000001979 -1106.36946302083 -0.000000000061 -1106.36946302085 -0.000000000026 -1106.36946302 15 1.102513627799e+03 -3.843552016548e+03 1.018849154540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 3.19D+02 1.09D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 7.21D+01 1.93D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 2.27D-01 7.61D-02. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 1.22D-04 1.97D-03. 37 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 1.11D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 9.39D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 4.45D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.970 0.000 99.566 -0.001 -7.452 92.888 278.706 -0.001 190.201 -0.002 -30.580 178.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.900S 2017-05-31T02:00:02.000+02:00 -88.07988 -88.07987 -9.93912 -9.93911 -9.92763 -9.92761 -9.91672 -9.91642 -9.91346 -9.91313 -7.68161 -7.68160 -5.70501 -5.70501 -5.70042 -5.70042 -5.68991 -5.68991 -0.79425 -0.74502 -0.70982 -0.68424 -0.66642 -0.61317 -0.57603 -0.55976 -0.52559 -0.45920 -0.44117 -0.41962 -0.39758 -0.38263 -0.37934 -0.37264 -0.36624 -0.36321 -0.33313 -0.31632 -0.31243 -0.29734 -0.28669 -0.23677 -0.22647 -0.20306 -0.19945 -0.06343 -0.04798 -0.00652 0.00849 0.01861 0.03145 0.07858 0.08574 0.11582 0.11862 0.13822 0.14294 0.14849 0.15099 0.15576 0.16196 0.18635 0.19708 0.24459 0.24671 0.25046 0.25816 0.27675 0.30293 0.31199 0.31891 0.33176 0.34363 0.34988 0.35650 0.36498 0.38053 0.38969 0.40132 0.40151 0.42920 0.42943 0.44099 0.44576 0.48850 0.49161 0.50486 0.52445 0.53458 0.56095 0.56884 0.58834 0.59271 0.61726 0.64665 0.64792 0.70527 0.70879 0.76573 0.77857 0.79127 0.86140 0.86208 0.93796 0.93876 0.96018 0.96384 0.97795 1.03020 1.03424 1.08121 1.10929 1.12079 1.16885 1.23398 1.24922 1.34094 1.45793 5.11823 5.12768 5.14339 5.15120 5.15522 5.16122 7.30047 7.33973 22.29847 22.51075 22.56127 22.57996 22.62319 22.65239 22.69558 22.77433 191.52117 191.56386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S C C C C C C C C H H H H H H H H H H -0.030002 -0.030001 0.499607 0.499599 -0.334634 -0.334606 -0.402644 -0.402677 -0.862939 -0.862933 0.244108 0.244115 0.233676 0.233675 0.268834 0.281069 0.281072 0.268833 0.102923 0.102925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S C C C C C C C C 0.072921 0.072924 0.499607 0.499599 -0.090526 -0.090491 -0.168968 -0.169002 -0.313036 -0.313028 0.00000 -5.99863951e-05 9.40024217e-01 -1.76938510e-01 1.64969572e+02 -3.98080765e-04 9.95655445e+01 -6.91233178e-04 -7.45202959e+00 9.28881819e+01 -12.5932 -8.4209 -0.0029 -0.0023 0.0007 5.6611 23.2469 40.1587 57.9467 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 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|A|A|A 22.6579 40.0885 57.8581 134.1243 179.8696 191.9110 197.7295 281.0527 353.8932 372.9434 403.8083 443.1801 548.7233 609.8381 638.6809 638.8235 737.0021 748.6772 768.0234 789.3994 825.8783 840.2985 845.6981 947.4597 956.6714 971.1538 976.3806 1011.7352 1110.0479 1158.0973 1162.1327 1189.6108 1221.5995 1223.3933 1249.2045 1250.3267 1315.3882 1385.7988 1410.9781 1452.8967 1454.4919 1504.8719 1582.7521 1620.5963 2435.7916 2435.9008 3032.2636 3032.5538 3102.2009 3102.4639 3113.9352 3125.8517 3136.5141 3149.1799 2.9494 5.4984 6.5332 4.2183 1.1686 1.2483 5.2426 2.1925 2.7634 3.9251 2.9677 4.0628 3.7812 4.8723 3.4363 5.4772 3.6764 2.3478 1.2351 1.6158 3.3531 1.7838 1.2642 1.3289 1.5607 1.4210 1.4781 2.8707 1.3611 1.0533 1.0682 1.1210 1.9452 4.5170 1.2554 1.2547 1.2585 5.8506 2.8606 1.1086 1.1178 2.7011 6.6337 6.3846 1.0384 1.0384 1.0583 1.0583 1.1068 1.1071 1.0875 1.0874 1.0966 1.0974 0.0009 0.0052 0.0129 0.0447 0.0223 0.0271 0.1208 0.1020 0.2039 0.3217 0.2851 0.4702 0.6708 1.0676 0.8259 1.3170 1.1765 0.7753 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