Gaussian 09 GINC-KIMIK2035 CBGUSER 000182224 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.40729999999996 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22621.inp" -scrdir="/scratch/" chk=000182224.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 000182224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 8 16 9 7 9 13 8 11 12 14 15 10 1.7552 1.7371 1.7594 1.4419 0.9768 1.2115 1.4808 1.3799 1.0212 1.5344 1.118 1.1172 1.1055 1.1045 1.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 6 6 6 8 8 11 4 4 4 7 7 14 5 5 6 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 16 9 13 13 8 11 12 11 12 12 7 14 15 14 15 15 6 10 10 2 3 9 3 9 9 110.3199 120.4912 115.886 122.7534 111.0838 108.1453 110.0525 109.3858 110.3778 107.7037 104.2911 108.8514 109.5618 111.3174 112.7759 109.8434 124.9223 121.165 113.8894 109.3803 108.3596 110.1751 109.2208 110.2428 109.4286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 9 13 13 13 7 7 13 13 6 6 6 11 11 11 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 14 15 8 11 12 8 11 12 5 10 5 10 4 14 15 4 14 15 4 14 15 1 2 3 1 2 3 174.5714 -66.5223 53.609 -105.9528 134.0002 16.5949 63.6629 -56.3842 -173.7895 -5.5328 176.21 -174.4153 7.3276 -75.0245 167.7607 43.7712 44.2829 -72.9319 163.0786 162.6162 45.4014 -78.5881 -121.4784 -0.661 119.4808 56.8516 177.6689 -62.1892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 16878 LenC2= 3167 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.35D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00172 0.00427 0.00991 0.01107 0.01813 0.03781 0.04418 0.05319 0.05776 0.05948 0.09077 0.10023 0.11048 0.11360 0.12453 0.13413 0.14605 0.16070 0.16516 0.20445 0.21311 0.21850 0.22138 0.22859 0.24861 0.25824 0.28635 0.29130 0.29630 0.31445 0.31812 0.32628 0.33099 0.33223 0.34508 0.36811 0.40045 0.44362 0.51853 0.52025 0.93652 RFO step: Lambda=-5.05555808D-08. 1 2 0.00110120 0.00000084 0.00000059 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.52810 3.48390 3.57749 2.78818 1.86785 2.38500 2.77805 2.58099 1.93730 2.89094 2.09183 2.08421 2.09534 2.09574 2.95949 1.92900 2.12496 2.03357 2.12440 1.91629 1.91414 1.89191 1.90617 1.94289 1.89215 1.83530 1.94289 1.93496 1.91142 1.92663 1.91156 2.18612 2.07843 2.01782 1.91180 1.88210 1.87994 1.88712 1.91945 1.98245 3.10260 -1.11228 1.02030 -2.36491 1.82371 -0.23911 0.75246 -1.34210 2.87826 0.01178 -3.08593 -3.10434 0.08114 -0.97383 -3.06318 1.11402 1.12558 -0.96377 -3.06975 -3.06888 1.12496 -0.98102 -1.34685 0.73563 2.85311 1.75373 -2.44697 -0.32949 -0.00006 0.00004 0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00007 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 0.00010 0.00001 0.00000 -0.00004 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00008 -0.00003 0.00005 0.00009 -0.00001 -0.00016 0.00008 0.00003 0.00005 0.00007 -0.00063 -0.00060 -0.00060 -0.00008 -0.00005 -0.00005 0.00033 0.00019 -0.00024 -0.00039 0.00051 0.00046 0.00047 0.00045 0.00041 0.00042 0.00041 0.00037 0.00038 -0.00023 -0.00032 -0.00040 -0.00010 -0.00018 -0.00027 -0.00008 0.00007 0.00008 0.00003 0.00003 -0.00005 0.00000 -0.00005 -0.00003 0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00022 -0.00006 -0.00001 -0.00003 0.00002 0.00004 -0.00004 -0.00008 0.00008 -0.00008 0.00007 0.00006 -0.00008 0.00004 0.00006 -0.00005 -0.00003 -0.00002 0.00011 -0.00010 0.00005 0.00001 -0.00017 0.00003 0.00006 0.00003 -0.00084 -0.00078 -0.00084 0.00212 0.00201 0.00199 0.00110 0.00100 0.00098 -0.00024 -0.00001 0.00082 0.00106 -0.00067 -0.00063 -0.00060 -0.00064 -0.00061 -0.00058 -0.00054 -0.00051 -0.00048 -0.00211 -0.00212 -0.00202 -0.00233 -0.00235 -0.00224 -0.00015 0.00006 0.00007 0.00004 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00027 -0.00006 -0.00002 -0.00008 0.00009 -0.00001 -0.00006 0.00002 0.00009 -0.00008 0.00004 0.00006 -0.00005 0.00003 0.00006 -0.00008 -0.00003 -0.00007 0.00010 -0.00003 0.00001 0.00005 -0.00008 0.00002 -0.00011 0.00011 -0.00082 -0.00073 -0.00077 0.00149 0.00142 0.00140 0.00102 0.00095 0.00093 0.00009 0.00018 0.00058 0.00067 -0.00016 -0.00017 -0.00013 -0.00018 -0.00020 -0.00016 -0.00013 -0.00014 -0.00010 -0.00234 -0.00244 -0.00242 -0.00243 -0.00253 -0.00251 3.52795 3.48396 3.57756 2.78822 1.86788 2.38494 2.77808 2.58099 1.93729 2.89094 2.09181 2.08421 2.09534 2.09576 2.95976 1.92894 2.12494 2.03349 2.12449 1.91628 1.91408 1.89194 1.90627 1.94281 1.89219 1.83535 1.94284 1.93499 1.91148 1.92655 1.91154 2.18605 2.07853 2.01779 1.91181 1.88215 1.87985 1.88714 1.91934 1.98256 3.10178 -1.11301 1.01952 -2.36342 1.82513 -0.23772 0.75349 -1.34115 2.87919 0.01186 -3.08575 -3.10376 0.08182 -0.97399 -3.06335 1.11389 1.12540 -0.96396 -3.06991 -3.06900 1.12482 -0.98112 -1.34919 0.73319 2.85070 1.75130 -2.44950 -0.33200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.005111 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.344738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 8 16 9 7 9 13 8 11 12 14 15 10 1.867 1.8436 1.8931 1.4754 0.9884 1.2621 1.4701 1.3658 1.0252 1.5298 1.1069 1.1029 1.1088 1.109 1.5661 -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|-DE/DX = 0.0001 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 8 7 7 9 6 6 6 8 8 11 4 4 4 7 7 14 5 5 6 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 16 9 13 13 8 11 12 11 12 12 7 14 15 14 15 15 6 10 10 2 3 9 3 9 9 110.5236 121.7511 116.5147 121.7191 109.7953 109.6721 108.3987 109.2156 111.3194 108.4122 105.1548 111.3193 110.8652 109.5162 110.3876 109.5244 125.2554 119.0855 115.6126 109.538 107.8362 107.7125 108.1239 109.9762 113.5861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 16 16 16 9 9 9 13 13 13 7 7 13 13 6 6 6 11 11 11 12 12 12 5 5 5 6 6 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 14 15 8 11 12 8 11 12 5 10 5 10 4 14 15 4 14 15 4 14 15 1 2 3 1 2 177.7657 -63.729 58.4587 -135.4991 104.491 -13.7002 43.113 -76.8969 164.912 0.6747 -176.8107 -177.8653 4.6492 -55.7963 -175.5071 63.8288 64.4911 -55.2197 -175.8838 -175.8336 64.4556 -56.2084 -77.1689 42.1484 163.4714 100.4815 -140.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.40729999999996 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.849873 0.000000 2.849907 2.850509 0.000000 5.656144 6.690650 4.921453 0.000000 3.653082 2.846111 3.630616 4.832144 0.000000 3.070854 3.966177 3.111229 2.955469 2.299023 0.000000 4.468473 5.186556 4.440829 2.350684 2.840954 1.480844 0.000000 5.516465 6.015956 4.729497 1.441922 3.787535 2.486352 1.534372 0.000000 2.717391 2.703200 2.708589 4.185325 1.211451 1.379855 2.484053 3.445026 0.000000 1.755233 1.737072 1.759450 5.136685 2.416213 2.462217 3.859766 4.679753 1.555617 0.000000 4.727162 5.924487 5.162209 2.463482 3.704443 2.115216 1.118041 2.177877 3.270232 4.514198 0.000000 4.875652 5.145109 4.964649 3.322286 2.438567 2.139049 1.117191 2.190023 2.588012 4.125513 1.804938 0.000000 2.892932 4.322855 2.869286 2.763597 3.212075 1.021191 2.134514 2.805404 2.114603 2.627361 2.463144 3.032718 0.000000 6.509906 6.882391 5.783558 2.081223 4.417413 3.441945 2.193129 1.105531 4.308127 5.656395 2.619037 2.459632 3.853649 0.000000 5.515170 5.599423 4.194494 2.089380 3.603013 2.671588 2.210503 1.104490 3.301679 4.394285 3.106056 2.690512 2.995044 1.808610 0.000000 6.415762 7.317592 5.332837 0.976837 5.547177 3.789661 3.229093 2.002898 4.927502 5.798262 3.414572 4.117397 3.547729 2.396385 2.327577 0.000000 1.3322374 0.4783685 0.4534182 -14.04365 -10.07055 -10.03164 -9.96236 -9.95091 -9.21392 -9.21269 -9.20573 -7.03998 -7.03884 -7.03223 -7.02536 -7.02517 -7.02412 -7.02383 -7.01702 -7.01651 -1.00688 -0.95564 -0.91066 -0.86437 -0.79138 -0.78728 -0.70326 -0.63130 -0.57523 -0.55153 -0.50477 -0.48193 -0.46455 -0.46091 -0.43996 -0.41054 -0.39047 -0.38049 -0.36448 -0.35174 -0.32408 -0.32007 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-0.00973 -0.07681 -0.00664 -0.00193 -0.02029 -0.14025 -0.00017 0.00782 0.00195 0.01951 0.00229 0.02427 -0.00202 -0.00203 -0.00072 0.12057 0.06327 -0.00617 -0.04437 0.00305 -0.04984 -0.09208 -0.00702 0.04906 -0.04253 0.01603 -0.04950 0.00989 -0.00912 0.03460 -0.02680 -0.03560 0.03784 -0.03843 0.02040 -0.01414 -0.06542 -0.00662 -0.00024 0.03118 -0.06686 0.01964 0.01316 -0.05509 0.00043 -0.25694 -0.31660 -0.14490 0.06992 -0.06381 -0.02428 0.07549 0.04142 0.01977 -0.20586 0.09185 -0.10075 -0.00409 0.54784 0.29190 0.46364 0.30885 -0.04358 0.03758 -0.55385 -0.57330 0.03684 0.55138 0.05005 0.03662 -0.13471 0.32216 -0.51906 0.27312 0.00261 0.00136 0.00169 0.00111 0.00136 0.00184 -0.00247 -0.00238 0.00230 -0.00392 -0.00519 0.00469 -0.00263 -0.00545 0.00008 -0.00790 0.00060 -0.02146 -0.00147 -0.00070 -0.00087 0.00089 0.00001 0.00000 0.00000 0.00092 -0.00009 -0.00029 0.00026 0.00004 0.00078 0.00128 0.00025 0.00012 0.00014 0.00007 -0.00001 0.00005 0.00003 -0.00006 0.00001 -0.00010 0.00001 -0.00001 0.00007 0.00765 -0.00426 -0.00747 0.00018 -0.00336 -0.03504 -0.03310 0.03739 0.02327 0.00568 -0.12036 0.01695 -0.01132 0.00140 -0.02089 -0.02923 -0.01947 -0.01709 -0.06991 -0.00754 -0.00183 -0.00927 -0.08524 0.00023 0.00695 0.00132 0.01627 0.00354 0.02333 0.00257 -0.01930 0.00137 0.90802 0.50032 -0.16063 -0.52072 0.19241 -0.32152 -0.97778 0.01979 0.62039 -0.27167 0.28031 -0.28668 0.20677 -0.00598 0.13004 0.09267 0.09763 0.18016 0.10309 0.14596 -0.44371 -0.24849 0.09329 0.18292 -0.23967 -0.18904 -0.13337 0.01343 -0.01804 0.04741 -0.03631 0.00908 0.05063 0.09200 0.06474 -0.05596 0.06895 0.04393 0.08546 0.14598 0.30520 -0.02659 0.14184 -1.70864 -0.40661 -1.20565 -0.10858 -0.23564 0.00599 -0.02691 0.14799 0.08040 -0.15307 -0.06523 0.24236 -0.21062 0.44129 0.08629 0.04060 -0.00579 0.00326 -0.00079 0.00649 -0.00070 -0.00010 0.00399 -0.01073 0.01049 -0.02090 0.00631 0.00057 -0.01611 -0.05780 0.00409 -0.03345 0.01711 -0.04453 0.00505 -0.00427 0.00128 0.00019 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97451 1.01114 1.09035 0.90055 1.80236 1.79905 1.78688 0.22702 0.22716 0.22841 0.92253 0.88176 0.72407 0.90860 0.83148 0.53194 0.74386 1.22398 0.97472 1.01046 1.09491 0.89338 1.78971 1.79710 1.80141 0.22805 0.22721 0.22685 0.76226 0.85818 0.91303 0.61782 0.74397 0.86719 0.74385 1.22399 0.97449 1.01121 1.08940 0.90253 1.80278 1.79209 1.79342 0.22699 0.22793 0.22781 0.92758 0.79103 0.80820 0.91872 0.68081 0.68509 1.13231 0.85956 0.94173 0.90434 1.24358 1.04449 1.17023 0.44179 0.28981 0.42908 1.13246 0.85921 0.97598 0.83034 1.29675 1.06739 1.04396 0.42327 0.19572 0.35818 1.15915 0.83121 0.82443 0.70067 0.95877 0.99373 1.16025 0.09827 0.16053 0.44211 1.17432 0.81426 0.73367 0.63193 0.78418 0.93234 0.91678 0.04118 0.18743 0.13667 1.17441 0.81427 0.75067 0.59559 0.92524 0.74665 0.91904 0.17288 0.05158 0.15355 1.17444 0.81423 0.78745 0.12464 0.86751 0.87326 0.78046 -0.02701 0.02311 0.13793 1.17448 0.81360 0.69905 1.08465 0.89867 0.84908 0.80828 0.25866 0.23068 0.17679 0.50408 0.25102 0.50047 0.25819 0.48688 0.17882 0.51659 0.27948 0.51548 0.26794 0.49457 0.15290 3.7610 -1.6525 -0.7253 4.1716 -72.2031 -83.5552 -77.2966 1.5429 -5.6876 2.6257 5.4819 -5.8703 0.3883 1.5429 -5.6876 2.6257 161.1727 14.3385 -2.9259 50.7991 12.6571 -25.4654 46.9228 6.7300 -2.0792 10.2388 -2142.0526 -578.5692 -421.0980 -76.2626 -101.3543 -34.2329 7.6892 -16.8656 -3.7941 -450.1707 -435.9152 -157.0536 29.6666 -15.9261 -12.9942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.40729999999996 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.030963 0.000000 3.038873 3.025586 0.000000 6.029994 6.366301 4.528239 0.000000 3.325312 3.045963 4.064742 4.930367 0.000000 3.591631 3.944834 2.995771 2.747955 2.334155 0.000000 4.823311 5.179067 4.426351 2.386934 2.876327 1.470081 0.000000 6.035517 6.030965 4.910650 1.475444 4.137213 2.454538 1.529820 0.000000 2.778027 2.797187 2.899855 4.090518 1.262089 1.365803 2.477848 3.623919 0.000000 1.866991 1.843600 1.893124 4.961015 2.442780 2.483417 3.874838 4.841074 1.566094 0.000000 4.962067 5.889406 4.948827 2.652619 3.463935 2.117094 1.106946 2.163417 3.098737 4.403472 0.000000 5.069784 5.118127 5.012590 3.371763 2.437236 2.097873 1.102918 2.187156 2.553100 4.105230 1.792481 0.000000 3.725202 4.219439 2.455529 2.366057 3.248556 1.025174 2.134885 2.639642 2.094925 2.639227 2.605039 2.995028 0.000000 6.937377 7.014177 6.004957 2.143816 4.845991 3.411555 2.168676 1.108804 4.523536 5.846142 2.463085 2.552935 3.673816 0.000000 6.271694 5.715083 4.847459 2.138330 4.143061 2.748284 2.179990 1.109019 3.683690 4.816017 3.088934 2.513449 2.948884 1.811439 0.000000 6.909994 7.055108 5.116186 0.988422 5.788928 3.648590 3.271985 2.043647 4.952966 5.750368 3.570159 4.165382 3.200992 2.455294 2.417055 0.000000 1.1871888 0.4678439 0.4339535 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 16878 LenC2= 3159 LenP2D= 10037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.20D-03 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1740.44720759259 -1739.05565681786 1.391550774729 -1740.08984472711 -1.034187909248 -1740.63163950906 -0.541794781954 -1740.61678030684 0.014859202225 -1740.65310940347 -0.036329096634 -1740.67384610921 -0.020736705736 -1740.67411428435 -0.000268175144 -1740.67415875506 -0.000044470713 -1740.67416065409 -0.000001899025 -1740.67440241658 -0.000241762494 -1740.67440259775 -0.000000181167 -1740.67440251419 0.000000083562 -1740.67440263962 -0.000000125428 -1740.67440265459 -0.000000014970 -1740.67440265505 -0.000000000462 -1740.67440265508 -0.000000000035 -1740.67440265504 0.000000000043 -1740.67440266 18 1.736044757348e+03 -5.823591263308e+03 1.497531464433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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. 1.47969695e+00 -6.50156329e-01 -2.85335572e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 6 6 6 6 1 1 1 1 1 1 -0.009731261 -0.022801201 0.052278967 -0.040014174 0.032751736 -0.015990841 0.013715552 -0.039658370 -0.040036743 -0.000081443 -0.019145707 0.011264614 0.000992606 0.068071040 -0.014513950 0.007708565 0.007563497 -0.001551153 -0.002364841 0.008202385 0.002444882 0.002324704 0.006336396 0.003354170 0.010409462 -0.057853796 0.017761375 0.022899705 0.018046166 0.002159249 0.000248892 0.001526030 -0.008617518 -0.003877585 -0.010170314 -0.000939846 -0.002510411 -0.000832054 0.000145451 -0.001162961 0.007231510 -0.000174621 -0.004832755 0.007164687 -0.001102103 0.006275946 -0.006432005 -0.006481932 0.068071040 0.020572777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1740.69895761282 -1740.69897419320 -0.000016580374 -1740.69897415385 0.000000039343 -1740.69897426882 -0.000000114967 -1740.69897432802 -0.000000059197 -1740.69897433645 -0.000000008426 -1740.69897433689 -0.000000000450 -1740.69897433692 -0.000000000025 -1740.69897433694 -0.000000000024 -1740.69897434 9 1.735234795079e+03 -5.772106785397e+03 1.472394853111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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 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 -100.730868 -100.726917 -100.726908 -18.787843 -18.762125 -14.052116 -10.085588 -10.038122 -9.973783 -9.955850 -9.209588 -9.205546 -9.205462 -7.035779 -7.032508 -7.032255 -7.021699 -7.021199 -7.017218 -7.017111 -7.016956 -7.016707 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74388 1.22395 0.97494 1.01121 1.09638 0.91077 1.79903 1.80256 1.78475 0.22768 0.22720 0.22909 0.87536 0.92271 0.69025 0.87238 0.92753 0.56939 0.74388 1.22396 0.97491 1.01115 1.09816 0.90626 1.79353 1.79831 1.79458 0.22806 0.22752 0.22795 0.80601 0.86870 0.81996 0.75865 0.82445 0.75642 0.74387 1.22396 0.97496 1.01099 1.09306 0.91285 1.80152 1.78583 1.79919 0.22735 0.22910 0.22771 0.90774 0.70272 0.87689 0.92759 0.62577 0.87252 1.13234 0.85955 0.94169 0.91719 1.22249 0.98973 1.22690 0.44794 0.27930 0.45988 1.13256 0.85914 0.97904 0.85659 1.28942 1.02722 1.05086 0.43593 0.21468 0.37523 1.15915 0.83119 0.82833 0.69446 0.95406 1.01572 1.14403 0.08250 0.17932 0.45048 1.17428 0.81426 0.73579 0.61599 0.78841 0.93530 0.92704 0.03039 0.16431 0.14370 1.17443 0.81428 0.74627 0.61064 0.93771 0.70086 0.94107 0.16835 0.03226 0.18645 1.17451 0.81428 0.78984 0.15246 0.86042 0.85820 0.77456 -0.02369 0.01138 0.15280 1.17497 0.81351 0.72056 1.05278 0.84587 0.76338 0.74797 0.20856 0.19478 0.17479 0.50975 0.24174 0.50491 0.24268 0.47655 0.17212 0.51341 0.27910 0.51293 0.27271 0.48603 0.15223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N C C C C H H H H H H 0.110903 0.137537 0.056381 -0.477008 -0.220659 -0.339239 -0.329481 -0.312329 0.435240 -0.697179 0.248510 0.252405 0.351328 0.207486 0.214364 0.361741 0.00000 2.07338877e+00 -4.97375299e-01 -5.96838008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2700 -1.2642 -1.5170 5.6279 -68.7236 -84.9118 -77.5732 2.2182 -4.0534 0.2561 8.3459 -7.8422 -0.5037 2.2182 -4.0534 0.2561 195.1166 23.6754 -14.7161 57.9690 13.1964 -26.4859 50.1374 11.0106 -13.6819 12.4029 -2144.0563 -645.4634 -453.2736 -93.4989 -38.8041 -49.6504 -20.3848 25.6089 -28.0506 -480.5538 -436.4278 -180.7104 17.9044 3.4210 -23.3065 0 -1740.6989743 5.02E-9 2.191E-5 6.2049817,-5.8305149,-0.3744668,1.6491589,-3.0136357,0.1904288 C01 [X(C4H6Cl3N1O2)] 2.0733888 -0.4973753 -0.596838 @ 0.000027767 0.000019306 -0.000040943 -0.000022589 0.000038671 -0.000007988 -0.000023884 -0.000031811 -0.000013213 0.000000776 -0.000019809 0.000008395 0.000020801 -0.000013568 -0.000013201 -0.000040464 0.000021834 -0.000004672 0.000012281 0.000006262 0.000002865 -0.000007062 0.000005505 -0.000002298 0.000049025 0.000027662 0.000039858 -0.000025451 -0.000034074 0.000069099 -0.000000312 -0.000002027 -0.000007447 0.000007613 -0.000002218 0.000000545 0.000009845 0.000010030 0.000006730 0.000003073 -0.000013114 -0.000008368 -0.000003051 -0.000002269 -0.000006584 -0.000008366 -0.000010380 -0.000022779 200.40729999999996 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182224 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.40729999999996 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23680.inp" -scrdir="/scratch/" chk=000182224-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 000182224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 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 (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| 0.000110 0.000034 0.106953 0.037625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.823764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.7781613059 136 300 136 52 52 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.40729999999996 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.030963 0.000000 3.038873 3.025585 0.000000 6.029993 6.366301 4.528239 0.000000 3.325313 3.045963 4.064742 4.930367 0.000000 3.591631 3.944834 2.995772 2.747955 2.334155 0.000000 4.823311 5.179067 4.426351 2.386934 2.876327 1.470081 0.000000 6.035517 6.030965 4.910651 1.475443 4.137213 2.454539 1.529821 0.000000 2.778027 2.797187 2.899856 4.090518 1.262089 1.365803 2.477848 3.623920 0.000000 1.866992 1.843600 1.893124 4.961014 2.442780 2.483416 3.874837 4.841073 1.566093 0.000000 4.962067 5.889406 4.948828 2.652619 3.463935 2.117094 1.106947 2.163417 3.098737 4.403472 0.000000 5.069784 5.118126 5.012591 3.371763 2.437236 2.097873 1.102918 2.187156 2.553099 4.105230 1.792480 0.000000 3.725202 4.219439 2.455530 2.366057 3.248556 1.025174 2.134884 2.639641 2.094925 2.639227 2.605039 2.995027 0.000000 6.937377 7.014177 6.004958 2.143816 4.845991 3.411555 2.168677 1.108804 4.523536 5.846141 2.463085 2.552935 3.673816 0.000000 6.271694 5.715083 4.847459 2.138330 4.143061 2.748284 2.179990 1.109018 3.683690 4.816016 3.088933 2.513449 2.948884 1.811439 0.000000 6.909994 7.055108 5.116187 0.988422 5.788929 3.648590 3.271985 2.043647 4.952966 5.750368 3.570159 4.165382 3.200991 2.455294 2.417056 0.000000 C4H6Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.40729999999996 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16ClClClOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 1.1871887 0.4678439 0.4339535 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= 16878 LenC2= 3159 LenP2D= 10037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.20D-03 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1740.45982729301 -1738.53128173537 1.928545557641 -1739.57824198835 -1.046960252982 -1740.57685329172 -0.998611303374 -1740.58687017398 -0.010016882261 -1740.69442450047 -0.107554326485 -1740.69757643207 -0.003151931606 -1740.69883095703 -0.001254524954 -1740.69888905873 -0.000058101707 -1740.69889252976 -0.000003471022 -1740.69895956905 -0.000067039296 -1740.69895957473 -0.000000005678 -1740.69895934765 0.000000227077 -1740.69895976808 -0.000000420432 -1740.69895981550 -0.000000047417 -1740.69895981646 -0.000000000956 -1740.69895981650 -0.000000000046 -1740.69895981649 0.000000000014 -1740.69895982 18 1.735234796285e+03 -5.772106921638e+03 1.472395004231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689229. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.56D-15 1.96D-09 XBig12= 1.51D+02 5.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.56D-15 1.96D-09 XBig12= 4.83D+01 1.06D+00. 48 vectors produced by pass 2 Test12= 8.56D-15 1.96D-09 XBig12= 3.73D-01 9.65D-02. 48 vectors produced by pass 3 Test12= 8.56D-15 1.96D-09 XBig12= 7.32D-04 3.50D-03. 38 vectors produced by pass 4 Test12= 8.56D-15 1.96D-09 XBig12= 2.61D-07 6.19D-05. 6 vectors produced by pass 5 Test12= 8.56D-15 1.96D-09 XBig12= 4.80D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.96D-09 XBig12= 1.11D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.759 -8.114 87.368 -1.215 0.655 74.773 146.513 -33.802 185.396 -6.085 8.776 137.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.500S 2017-10-17T12:40:26.000+02:00 -100.73087 -100.72691 -100.72691 -18.78784 -18.76212 -14.05211 -10.08559 -10.03812 -9.97378 -9.95585 -9.20959 -9.20555 -9.20546 -7.03578 -7.03251 -7.03225 -7.02170 -7.02120 -7.01722 -7.01711 -7.01695 -7.01671 -0.98007 -0.95342 -0.87448 -0.85385 -0.76831 -0.76750 -0.71473 -0.63609 -0.58100 -0.55779 -0.49107 -0.48418 -0.45994 -0.44320 -0.43026 -0.41079 -0.38877 -0.37754 -0.36315 -0.35261 -0.31383 -0.30973 -0.30848 -0.30234 -0.28267 -0.27999 -0.27041 -0.24880 -0.24065 -0.23372 -0.09826 -0.08686 -0.05453 0.00859 0.01216 0.06659 0.09205 0.09999 0.10628 0.11806 0.14095 0.15307 0.16758 0.18345 0.21837 0.23399 0.25074 0.27820 0.30275 0.31050 0.31639 0.33003 0.35122 0.37261 0.38961 0.41797 0.42770 0.48145 0.51359 0.53608 0.55335 0.57645 0.59301 0.61637 0.62375 0.64395 0.65976 0.67637 0.70907 0.71806 0.72068 0.74855 0.75105 0.77897 0.80924 0.83657 0.84472 0.86701 0.88817 0.92828 0.94317 0.95228 0.96350 0.99490 1.06745 1.08472 1.11378 1.14912 1.22921 1.39559 1.58547 1.64910 5.84234 5.84713 5.86272 5.87134 5.88282 5.89229 5.89416 5.89764 5.90635 8.55636 8.68631 8.71800 22.34653 22.45943 22.48913 22.58095 31.45102 41.43722 41.52326 217.43032 217.56634 217.59828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N C C C C H H H H H H 0.110930 0.137562 0.056385 -0.476997 -0.220706 -0.339430 -0.329328 -0.312381 0.435427 -0.697234 0.248472 0.252360 0.351331 0.207491 0.214378 0.361740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O N C C C C 0.110930 0.137562 0.056385 -0.115257 -0.220706 0.011901 0.171504 0.109488 0.435427 -0.697234 0.00000 -2.08705977e+00 6.56748778e-01 -3.39622622e-01 1.00759368e+02 -8.11437223e+00 8.73681165e+01 -1.21511863e+00 6.54905859e-01 7.47728905e+01 -6.2312 -0.0023 -0.0023 0.0013 2.6223 4.8370 14.1381 46.0073 75.7831 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 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 11.3272 45.9533 75.7784 99.8861 160.9151 179.5497 221.5092 249.4504 263.5909 275.0759 289.8700 318.8019 371.9803 378.6881 506.2250 620.0320 693.7450 712.0805 734.0950 763.2994 828.2285 896.5897 946.9160 1043.5084 1069.6128 1096.7454 1173.8084 1202.9244 1227.8082 1271.9008 1356.7539 1401.5278 1462.7748 1473.9834 1480.9574 1637.9876 2966.9653 3000.5988 3031.2330 3089.9454 3507.5922 3595.5915 11.4141 4.4787 7.0779 3.5314 9.5684 8.2567 9.3952 10.9220 4.6470 3.1531 2.0685 3.0925 25.7872 4.5006 2.7212 11.8581 4.0242 2.3604 2.2727 8.6406 2.1425 3.3027 4.3310 3.1359 1.9823 2.3933 1.2787 1.1949 1.8065 1.2056 1.3266 1.4641 1.0807 1.0969 1.8136 10.9044 1.0556 1.0693 1.1038 1.0986 1.0778 1.0669 0.0009 0.0056 0.0239 0.0208 0.1460 0.1568 0.2716 0.4004 0.1902 0.1406 0.1024 0.1852 2.1023 0.3803 0.4109 2.6859 1.1411 0.7052 0.7216 2.9661 0.8659 1.5643 2.2880 2.0119 1.3362 1.6961 1.0381 1.0187 1.6045 1.1491 1.4388 1.6944 1.3624 1.4041 2.3435 17.2375 5.4750 5.6725 5.9753 6.1799 7.8126 8.1266 1.0397 5.6786 0.6720 6.1789 5.2813 7.0523 4.2586 1.9467 18.8200 29.9968 110.4024 10.8942 5.2006 37.6601 8.3563 130.6506 58.9183 60.8920 136.6970 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