Gaussian 09 GINC-KIMIK2069 CBGUSER 000069341 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 127.5053 0 1 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-899.inp" -scrdir="/scratch/" chk=000069341.chk nprocshared=4 mem=3GB #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 000069341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 5 7 7 8 8 8 7 5 6 6 6 7 9 10 8 11 12 13 14 15 16 17 1.7817 1.4312 1.3662 1.2232 1.5135 1.5226 1.0962 1.0965 1.5138 1.0958 1.0957 1.0946 1.0947 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 6 7 7 9 2 2 2 8 8 11 2 2 3 1 1 1 4 4 13 5 5 5 15 15 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 10 9 10 10 8 11 12 11 12 12 3 4 4 4 13 14 13 14 14 15 16 17 16 17 17 115.506 113.2682 107.7519 107.7926 109.7459 109.4242 108.7452 109.0119 109.4609 109.4653 109.743 109.7461 109.3993 125.8577 108.9082 125.2233 111.3057 107.7091 107.7004 111.0141 111.0042 107.9489 110.9562 110.6057 110.6032 108.8448 108.8418 106.8752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 7 7 9 9 10 10 6 6 6 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 12 3 4 2 3 2 3 2 3 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 179.9997 -59.9545 59.9475 0.0039 -178.8446 176.1789 -2.6787 -62.233 118.9094 54.9682 -123.8894 -179.442 60.586 -59.4877 60.0952 -59.8768 -179.9504 -59.1548 -179.1268 60.7995 179.9931 -59.108 59.0997 60.1216 -178.9795 -60.7718 -60.1282 60.7707 178.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2299 LenP2D= 8030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00468 0.00584 0.01268 0.02123 0.03787 0.04332 0.04627 0.05350 0.05496 0.05514 0.05755 0.05807 0.05822 0.09278 0.11092 0.12944 0.13573 0.15423 0.15979 0.16005 0.16050 0.16534 0.19178 0.21581 0.22473 0.22682 0.24819 0.26019 0.28921 0.30381 0.31583 0.32553 0.33899 0.34022 0.34113 0.34158 0.34240 0.34276 0.34302 0.34991 0.36203 0.39909 0.51647 0.88433 RFO step: Lambda=-7.01976601D-08. 1 2 0.00055720 0.00000030 0.00000028 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.56769 2.83493 2.62839 2.36990 2.87870 2.89150 2.08824 2.08892 2.88063 2.08787 2.08804 2.07582 2.07559 2.08862 2.08498 2.08486 2.02736 1.93497 1.90264 1.90025 1.93632 1.93406 1.85339 1.86301 1.88735 1.88639 1.96824 1.96750 1.88814 2.15782 1.92966 2.19570 1.90455 1.85016 1.85090 1.96532 1.96512 1.92050 1.91464 1.93759 1.93690 1.89064 1.89083 1.89198 -3.11753 -0.99534 1.04488 0.00211 -3.13828 -3.11371 0.02912 -0.97729 2.16555 1.03747 -2.10288 -3.13631 1.09753 -1.08617 1.03016 -1.01919 3.08031 -1.02415 -3.07351 1.02599 -3.13956 -1.05056 1.05482 1.07349 -3.12069 -1.01531 -1.07104 1.01796 3.12333 0.00003 -0.00009 0.00015 -0.00003 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00037 0.00041 0.00000 -0.00045 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00006 -0.00007 -0.00002 -0.00006 -0.00006 -0.00017 0.00026 0.00014 0.00004 -0.00011 -0.00023 -0.00011 0.00009 0.00011 0.00009 -0.00005 -0.00008 -0.00014 -0.00016 0.00007 0.00009 -0.00006 -0.00015 -0.00006 0.00005 -0.00003 0.00023 0.00013 -0.00007 -0.00004 -0.00003 -0.00003 0.00005 -0.00040 -0.00035 -0.00041 0.00001 0.00001 0.00011 0.00011 0.00023 0.00023 0.00020 0.00020 0.00063 0.00083 0.00050 0.00036 0.00055 0.00022 0.00071 0.00090 0.00058 -0.00003 -0.00004 -0.00005 -0.00019 -0.00020 -0.00022 0.00009 0.00009 0.00007 0.00012 -0.00008 0.00009 -0.00003 0.00004 0.00007 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00003 0.00008 0.00000 -0.00002 -0.00006 0.00009 -0.00002 0.00000 -0.00006 0.00009 0.00016 -0.00007 -0.00006 -0.00003 -0.00002 -0.00008 0.00011 0.00000 -0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00008 -0.00002 0.00002 0.00003 0.00003 0.00002 -0.00077 -0.00084 -0.00075 0.00009 0.00012 0.00067 0.00070 0.00077 0.00080 0.00073 0.00076 0.00023 0.00026 0.00025 0.00020 0.00022 0.00022 0.00015 0.00017 0.00017 -0.00008 -0.00010 -0.00008 -0.00011 -0.00014 -0.00011 0.00004 0.00002 0.00004 0.00010 -0.00045 0.00050 -0.00004 -0.00041 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00009 0.00027 0.00012 -0.00002 -0.00003 -0.00025 -0.00011 0.00003 0.00020 0.00025 -0.00012 -0.00015 -0.00017 -0.00019 -0.00001 0.00019 -0.00006 -0.00019 -0.00004 0.00009 -0.00003 0.00020 0.00005 -0.00010 -0.00002 0.00000 0.00000 0.00007 -0.00117 -0.00119 -0.00116 0.00010 0.00013 0.00078 0.00081 0.00100 0.00103 0.00093 0.00096 0.00087 0.00108 0.00075 0.00055 0.00077 0.00044 0.00086 0.00107 0.00074 -0.00012 -0.00014 -0.00014 -0.00031 -0.00034 -0.00033 0.00013 0.00010 0.00011 3.56779 2.83448 2.62889 2.36986 2.87829 2.89153 2.08821 2.08893 2.88064 2.08787 2.08805 2.07578 2.07554 2.08858 2.08494 2.08482 2.02727 1.93524 1.90276 1.90023 1.93630 1.93381 1.85328 1.86304 1.88755 1.88664 1.96812 1.96736 1.88797 2.15764 1.92965 2.19590 1.90448 1.84998 1.85085 1.96542 1.96510 1.92071 1.91469 1.93750 1.93688 1.89064 1.89083 1.89205 -3.11870 -0.99653 1.04372 0.00221 -3.13815 -3.11293 0.02993 -0.97629 2.16658 1.03840 -2.10192 -3.13544 1.09861 -1.08541 1.03072 -1.01842 3.08075 -1.02330 -3.07243 1.02673 -3.13968 -1.05070 1.05468 1.07318 -3.12102 -1.01564 -1.07091 1.01806 3.12345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000025 0.002753 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.342855e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 4 5 5 5 7 7 8 8 8 7 5 6 6 6 7 9 10 8 11 12 13 14 15 16 17 1.8879 1.5002 1.3909 1.2541 1.5233 1.5301 1.105 1.1054 1.5244 1.1049 1.1049 1.0985 1.0984 1.1053 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 6 6 7 7 9 2 2 2 8 8 11 2 2 3 1 1 1 4 4 13 5 5 5 15 15 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 10 9 10 10 8 11 12 11 12 12 3 4 4 4 13 14 13 14 14 15 16 17 16 17 17 116.159 110.8656 109.0133 108.8763 110.9432 110.8133 106.1913 106.7425 108.1374 108.0819 112.772 112.7295 108.1827 123.6341 110.5614 125.8045 109.1226 106.0064 106.0486 112.6048 112.5933 110.0367 109.7007 111.0159 110.976 108.3255 108.3367 108.4026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 7 7 9 9 10 10 6 6 6 9 9 9 10 10 10 2 2 2 11 11 11 12 12 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 12 3 4 2 3 2 3 2 3 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 -178.6215 -57.0289 59.8673 0.1207 -179.8102 -178.4027 1.6682 -55.9943 124.0766 59.4427 -120.4863 -179.6973 62.8836 -62.2327 59.024 -58.3951 176.4886 -58.6797 -176.0989 58.7848 -179.8837 -60.1926 60.4365 61.5066 -178.8023 -58.1732 -61.3663 58.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 127.5053 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.072311 0.000000 4.613990 2.306639 0.000000 2.731983 2.344665 2.433658 0.000000 6.400693 1.431207 2.715669 3.678679 0.000000 4.118865 1.366198 1.223215 1.513542 2.366175 0.000000 1.781651 3.711669 2.849198 1.522560 4.896533 2.535682 0.000000 7.433815 2.398228 4.205073 4.725544 1.513793 3.662195 6.106783 0.000000 2.926596 2.597975 3.101007 1.096183 3.952588 2.122296 2.155818 4.816029 0.000000 2.913477 2.541930 3.126548 1.096462 3.899670 2.123030 2.151926 4.738935 1.782231 0.000000 6.685880 2.072263 2.689905 4.032554 1.095843 2.645466 5.105303 2.147833 4.180726 4.506989 0.000000 6.640000 2.072178 2.689877 4.019691 1.095658 2.645399 5.061497 2.147735 4.543623 4.137046 1.788559 0.000000 2.357734 4.070332 2.820422 2.170634 5.113186 2.810161 1.094613 6.409407 2.504715 3.069770 5.086435 5.338988 0.000000 2.357669 4.027140 2.834954 2.170570 5.061773 2.801636 1.094691 6.342704 3.072478 2.505796 5.344363 4.987390 1.770610 0.000000 8.426173 3.355553 4.833897 5.699940 2.161361 4.505252 7.014407 1.093529 5.826944 5.754351 2.496646 2.496642 7.249936 7.181370 0.000000 7.422660 2.655668 4.631850 4.812488 2.158114 3.949223 6.229275 1.095037 4.984579 4.572653 3.062424 2.496335 6.704747 6.398381 1.780023 0.000000 7.462912 2.655539 4.631742 4.822901 2.158038 3.949113 6.264193 1.094979 4.661617 4.904347 2.496322 3.062216 6.508638 6.675690 1.779943 1.759040 0.000000 5.6408361 0.5612316 0.5171910 -9.95098 -9.92299 -9.89623 -9.17203 -6.99755 -6.98385 -6.98366 -1.04098 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0.06126 0.01992 0.07760 0.04998 -0.09215 -0.01267 -0.00750 0.00596 -0.09173 0.06917 -0.19934 -0.03035 0.14906 -0.12030 -0.06044 0.08763 0.25214 0.27327 0.02164 0.18432 0.13519 -0.09426 -0.04196 -1.24993 -0.01028 -0.19805 -0.60865 0.10134 -0.05751 -0.07755 0.00012 0.00027 0.00035 0.00641 -0.00131 0.01759 0.00056 0.01046 -0.00130 -0.00337 -0.00053 0.00125 0.00001 -0.00039 -0.00001 -0.00054 0.00044 0.00010 0.00024 0.00343 0.00027 0.00000 0.00007 0.00000 0.00437 0.00537 0.00023 0.00193 0.00435 0.01739 0.02469 -0.01571 0.00071 -0.01158 -0.00056 0.00673 -0.01169 -0.06232 -0.07310 -0.19337 -0.00859 -0.00574 0.00176 -0.03068 0.00021 0.01264 0.00083 -0.05595 0.00236 0.04148 -0.28691 -0.36650 0.41490 0.30044 0.10134 -0.13943 1.62084 -0.02171 -0.95648 1.15124 -0.01212 0.52882 0.42000 0.00934 0.08863 0.17829 0.02804 -0.01036 0.09224 -0.48231 -0.64995 0.01665 0.02391 0.10408 -0.28879 0.03472 0.43073 0.31213 0.24327 0.06558 -0.20721 -0.16177 -0.12412 -0.00014 -0.24743 0.19414 -0.81516 0.18291 -0.75287 0.91723 0.05658 0.10836 -0.74565 -0.69778 -0.25210 -0.40373 -0.30576 0.18450 0.08396 2.28562 0.03943 0.48677 0.21823 -0.29535 -0.01698 0.13918 -0.00010 -0.00492 -0.00456 -0.02006 0.01627 -0.08736 -0.00493 -0.11812 0.02808 0.00739 0.00797 -0.00399 0.00000 0.00006 0.00001 0.00001 -0.00019 -0.00003 -0.00006 -0.00038 -0.00006 0.00000 0.00000 0.00000 0.00208 -0.00408 -0.00166 0.04649 0.05823 0.08277 0.07149 -0.04956 -0.03966 -0.01573 -0.06679 -0.04168 0.09287 -0.02824 0.08303 0.09410 -0.06076 -0.13369 -0.14596 -0.06266 -0.05123 -0.00108 0.00456 0.01381 -0.00363 -0.00410 0.04278 -0.03297 0.00966 -0.00473 -0.02202 0.05467 -0.02682 0.12935 0.00056 0.05308 -0.01069 -0.05283 -0.03602 0.00613 0.04499 -0.02957 -0.02204 0.07687 -0.01258 0.05267 0.01824 -0.02570 -0.00071 0.01216 -0.02542 0.00068 0.02278 0.05246 0.06246 0.02029 -0.05469 0.00164 0.00978 0.00010 -0.05192 0.04376 -0.17598 0.11061 0.02621 -0.17020 0.01995 0.01978 0.15037 0.32918 -0.49515 0.59851 -0.40033 0.48056 0.58629 0.48201 -0.13088 -0.23821 -0.64683 0.07372 -0.03396 -0.11543 0.00037 -0.00012 -0.00031 0.00464 0.00039 0.01836 -0.00067 0.01142 -0.00221 -0.00347 -0.00188 0.00091 0.00001 0.00014 0.00005 0.00055 0.00034 0.00021 0.00030 0.00385 0.00044 -0.00003 -0.00004 0.00008 -0.00317 -0.00110 -0.00138 0.00146 0.00208 0.02036 0.02142 -0.01267 -0.02448 -0.01632 -0.03602 -0.01986 0.04175 -0.01949 0.05852 0.06699 -0.04205 -0.08653 -0.11441 -0.06570 -0.08137 -0.00174 0.01174 0.01255 0.05439 -0.01950 -0.02287 -0.72419 0.38466 0.26856 -0.12138 0.54245 -0.50623 1.59180 0.16387 0.92382 -0.70362 -0.68160 -0.50619 0.00192 0.17154 0.06180 -0.16765 0.09710 -0.01712 0.24766 0.57028 0.06666 -0.00313 0.24258 -0.24780 -0.28959 0.12820 0.82948 0.44193 0.33383 -0.21776 0.11492 0.05858 0.13661 0.13225 0.07243 -0.12133 0.09228 -0.44941 0.84105 0.31053 -0.51376 -1.02255 -0.43567 0.95117 -0.91793 0.92145 -1.04973 -0.92378 -1.02348 0.12284 -0.04299 0.29859 -0.00155 0.00959 0.08101 -0.00777 0.00153 0.00335 -0.02864 -0.02335 -0.09310 0.00591 -0.13207 0.04571 -0.00292 0.00009 -0.00603 0.00000 0.00006 0.00001 0.00001 -0.00019 -0.00003 -0.00006 -0.00038 -0.00006 0.00000 0.00000 0.00000 0.00208 -0.00408 -0.00167 0.04649 0.05822 0.08277 0.07151 -0.04969 0.04087 -0.01281 0.06506 -0.04427 -0.09306 0.00957 0.09477 0.08288 -0.06325 0.13166 0.15044 -0.05847 0.05085 -0.00069 -0.00488 0.01355 0.00274 -0.00453 0.04286 -0.03315 0.00998 -0.00488 -0.02210 -0.04483 -0.04102 -0.12996 -0.00600 0.05099 0.00950 -0.05364 -0.03487 -0.00600 -0.05051 0.02026 -0.02518 -0.07308 -0.01162 0.05672 0.01908 0.02518 -0.00187 0.01208 -0.02293 0.00827 0.02261 0.05288 0.06195 0.02027 -0.05427 0.00200 0.01015 0.00471 -0.05605 0.04280 -0.17763 -0.09753 -0.03320 -0.17683 0.01302 0.02832 0.14975 0.34205 -0.44028 -0.61725 0.55650 -0.39350 -0.51088 0.51105 0.12497 -0.23925 -0.64688 0.07871 -0.03448 -0.11487 -0.00021 -0.00019 -0.00037 0.00470 0.00034 0.01837 -0.00070 0.01143 -0.00218 -0.00347 -0.00185 0.00092 0.00002 0.00014 0.00005 0.00052 0.00034 0.00020 0.00032 0.00385 0.00046 -0.00003 -0.00004 -0.00007 -0.00319 -0.00113 -0.00131 0.00143 0.00202 0.02038 0.02154 -0.01269 0.02576 -0.01462 0.03473 -0.02126 -0.04383 -0.00166 0.06413 0.06074 -0.04334 0.08486 0.11859 -0.06209 0.08090 -0.00099 -0.01167 0.01191 -0.05645 -0.01730 -0.01964 -0.72143 0.38960 0.26592 -0.12009 -0.36575 -0.64086 -1.61384 0.08967 0.90358 0.68967 -0.68582 -0.50956 -0.04673 -0.07278 0.16899 -0.16988 -0.06754 -0.09898 0.23121 0.56908 -0.08119 0.00605 0.29133 -0.07293 0.32370 0.17727 0.82559 0.44960 0.32940 -0.21817 0.12721 0.05538 -0.14119 -0.01481 -0.15164 -0.14037 0.07181 -0.43912 0.84177 0.31409 -0.51700 -1.01790 -0.45823 0.87146 1.32984 -0.76933 0.82141 0.79554 -1.07605 -0.15640 -0.05560 0.30130 -0.02767 0.01001 0.07447 0.00636 0.00194 0.00334 -0.03008 -0.02225 -0.09320 0.00585 -0.13239 0.04460 -0.00333 -0.00030 -0.00634 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 10 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|10 H 1S|2S|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 0.74381 1.22407 0.97366 1.01206 1.08166 0.91909 1.78982 1.79569 1.80322 0.22828 0.22792 0.22751 0.75994 0.83350 0.92715 0.69207 0.80582 0.96833 1.13232 0.85932 0.94967 0.87541 0.99537 1.19788 1.26170 0.11569 0.38046 0.45929 1.13249 0.85920 0.97546 0.84204 1.31615 1.07056 1.01153 0.44030 0.20056 0.37342 1.17419 0.81417 0.72770 0.61352 0.84817 0.90889 0.95286 0.05199 0.15901 0.20527 1.17432 0.81426 0.74926 0.57420 0.73499 0.90241 0.98599 0.01170 0.09344 0.19651 1.17457 0.81402 0.80794 0.21085 0.87007 0.86983 0.72919 0.04361 0.07154 0.16473 1.17430 0.81420 0.72927 0.76170 0.78672 0.87340 0.99298 0.06543 0.10954 0.30238 1.17418 0.81434 0.72678 0.67315 0.89729 0.90165 0.93952 0.15906 0.16704 0.22837 0.50852 0.23056 0.50832 0.23193 0.51770 0.25588 0.51780 0.25608 0.51220 0.21036 0.51227 0.21227 0.51154 0.27115 0.51249 0.25786 0.51249 0.25767 -2.8440 -0.6143 -0.0089 2.9096 -56.5037 -60.6715 -52.9091 2.2956 0.1622 0.0296 0.1910 -3.9767 3.7857 2.2956 0.1622 0.0296 -133.4329 9.9187 0.7880 -21.4846 19.6823 0.2477 -22.7747 6.9723 0.2217 -0.1485 -2414.3345 -283.3080 -76.3696 64.8651 3.3506 44.8709 0.4704 1.0902 -0.7468 -428.3267 -399.2779 -52.4576 -0.3136 0.6249 17.2847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.186622 0.000000 4.702567 2.332296 0.000000 2.792533 2.396543 2.475601 0.000000 6.572982 1.500178 2.763478 3.792427 0.000000 4.186701 1.390883 1.254096 1.523343 2.454563 0.000000 1.887941 3.741659 2.832452 1.530116 4.968409 2.514408 0.000000 7.580270 2.427294 4.250790 4.806673 1.524365 3.721335 6.164329 0.000000 2.970143 2.625120 3.188356 1.105049 4.054881 2.153729 2.184297 4.854524 0.000000 2.965100 2.649398 3.169276 1.105407 4.069720 2.152227 2.182927 4.895885 1.767568 0.000000 6.789712 2.122069 2.684784 4.105026 1.104855 2.696779 5.097846 2.201860 4.278240 4.633749 0.000000 6.808061 2.121416 2.723775 4.113924 1.104944 2.716389 5.130607 2.201405 4.627557 4.273774 1.789833 0.000000 2.432013 4.093446 2.857835 2.200002 5.173505 2.821931 1.098477 6.437643 2.550787 3.112300 5.065222 5.415824 0.000000 2.432537 4.105613 2.830055 2.199769 5.180327 2.816545 1.098357 6.465117 3.113105 2.551142 5.368871 5.105541 1.799945 0.000000 8.586234 3.400144 4.895450 5.796493 2.163606 4.584072 7.082083 1.105252 5.887545 5.921540 2.552049 2.550579 7.291614 7.314679 0.000000 7.596271 2.680753 4.683593 4.898257 2.178839 4.006141 6.320177 1.103324 5.007203 4.735564 3.115808 2.550559 6.766725 6.560769 1.790456 0.000000 7.581384 2.682170 4.661174 4.892137 2.178288 3.993610 6.294760 1.103260 4.687955 5.064310 2.549583 3.115128 6.490512 6.768613 1.790530 1.789710 0.000000 5.5334345 0.5394052 0.4977510 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2296 LenP2D= 7961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -805.725514994748 -805.696619070788 0.028895923960 -805.844829678416 -0.148210607628 -805.781009739510 0.063819938907 -805.903386458377 -0.122376718868 -805.920573662836 -0.017187204458 -805.920856163958 -0.000282501123 -805.920879620452 -0.000023456494 -805.920881345638 -0.000001725186 -805.920945265313 -0.000063919676 -805.920945261435 0.000000003878 -805.920945256108 0.000000005327 -805.920945351123 -0.000000095015 -805.920945358880 -0.000000007757 -805.920945359129 -0.000000000249 -805.920945359140 -0.000000000011 -805.920945359131 0.000000000009 -805.920945359 17 8.035685845494e+02 -2.762302323777e+03 7.228378649775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17069808. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11890045e+00 -2.41695609e-01 -3.50284265e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.029573263 -0.023398420 0.000338263 0.006428866 -0.019002594 0.001024822 -0.006675591 0.043380597 -0.000247076 0.003192154 -0.000532523 -0.000279309 -0.030902854 0.009957691 -0.000372369 0.026775349 -0.030927195 -0.001399347 -0.025464510 0.026070709 0.000130228 0.003340220 -0.008602105 0.000253205 0.000004494 -0.007067369 0.002734099 -0.000786872 -0.007132398 -0.001315924 0.001043976 0.007334372 0.003076192 0.001334707 0.007223318 -0.003489247 -0.000048298 0.002630161 0.002701411 -0.000306179 0.002239632 -0.003048912 -0.005331113 0.003568591 -0.000212073 -0.000962307 -0.003000396 -0.005746563 -0.001215305 -0.002742072 0.005852599 0.043380597 0.012759360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.930073463606 -805.930312838644 -0.000239375038 -805.930312879613 -0.000000040969 -805.930312818069 0.000000061544 -805.930335526951 -0.000022708881 -805.930335540051 -0.000000013100 -805.930335548087 -0.000000008036 -805.930335607291 -0.000000059204 -805.930335623347 -0.000000016056 -805.930335623820 -0.000000000473 -805.930335623839 -0.000000000019 -805.930335623830 0.000000000009 -805.930335624 12 8.030072069236e+02 -2.745388677818e+03 7.148345944110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17069035. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 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 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 -100.687873 -18.814464 -18.771649 -10.040651 -9.965139 -9.961544 -9.932285 -9.902916 -9.166592 -6.992355 -6.978713 -6.978525 -1.017112 -0.939988 -0.778726 -0.723701 -0.693406 -0.605354 -0.565403 -0.513283 -0.461189 -0.456557 -0.433742 -0.415325 -0.382273 -0.377326 -0.369771 -0.355638 -0.344303 -0.340070 -0.320912 -0.309573 -0.266430 -0.257217 -0.252537 -0.236926 -0.056086 -0.026642 0.044968 0.079700 0.087713 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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 H 1S 2S 10 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|10 H 1S|2S|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 0.74383 1.22404 0.97396 1.01226 1.08182 0.92695 1.78907 1.79538 1.80302 0.22881 0.22833 0.22785 0.74442 0.82487 0.92088 0.72243 0.83399 0.98525 1.13243 0.85925 0.95349 0.89610 0.97444 1.18348 1.25301 0.14752 0.39254 0.46799 1.13254 0.85916 0.97672 0.85897 1.31268 1.04952 1.01185 0.45036 0.21353 0.38333 1.17423 0.81420 0.72741 0.62878 0.83776 0.90459 0.95272 0.05109 0.14902 0.21149 1.17445 0.81423 0.75122 0.60227 0.70430 0.88889 0.97909 0.02492 0.09360 0.19603 1.17467 0.81402 0.80933 0.23908 0.85530 0.85647 0.71631 0.03929 0.06026 0.17345 1.17445 0.81416 0.73393 0.76825 0.74601 0.85015 0.98938 0.08027 0.11945 0.28690 1.17421 0.81437 0.72616 0.68285 0.89056 0.89427 0.93695 0.15897 0.16214 0.22986 0.50377 0.23047 0.50358 0.23048 0.51276 0.25565 0.51298 0.25623 0.50974 0.21256 0.50960 0.21127 0.50686 0.27917 0.50853 0.25989 0.50855 0.26009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C H H H H H H H H H -0.067165 -0.260255 -0.248660 -0.451279 -0.228991 0.261815 -0.562938 -0.670346 0.265757 0.265943 0.231596 0.230791 0.277699 0.279126 0.213973 0.231573 0.231360 0.00000 -1.25392658e+00 -2.21607133e-01 3.97759812e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1872 -0.5633 0.0101 3.2366 -57.1205 -60.3330 -53.1025 2.4601 -0.0599 0.2960 -0.2685 -3.4810 3.7495 2.4601 -0.0599 0.2960 -148.1095 10.1776 0.4689 -22.6618 20.9541 -0.7844 -24.0226 7.1062 0.6533 0.1053 -2532.6085 -287.3978 -77.0710 72.6556 -8.8990 46.4604 5.0310 -7.9419 3.3944 -442.9318 -415.1652 -52.8203 1.3221 -2.5421 18.5988 0 -805.9303356 5.247E-9 5.005E-5 -0.1996369,-2.5880496,2.7876866,1.8290337,-0.0445658,0.2200971 C01 [X(C5H9Cl1O2)] -1.2539266 -0.2216071 0.0039776 @ 0.000026608 -0.000015075 0.000001582 -0.000210291 -0.000049286 0.000030005 -0.000020728 -0.000030211 -0.000005572 -0.000079654 0.000051302 0.000014510 0.000119550 -0.000053633 -0.000011590 0.000200540 0.000067069 -0.000027069 -0.000032220 0.000046025 -0.000008929 -0.000017550 -0.000003943 0.000002075 0.000004079 0.000006229 -0.000007044 0.000010692 0.000001106 0.000004150 -0.000015509 0.000001693 -0.000007707 -0.000014387 0.000004904 0.000008297 0.000013643 -0.000018500 -0.000006550 0.000000572 -0.000020104 -0.000000088 0.000010832 -0.000009191 0.000003823 0.000002691 0.000010179 0.000011483 0.000001134 0.000011435 -0.000001376 127.5053 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000069341 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 127.5053 0 1 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1475.inp" -scrdir="/scratch/" chk=000069341-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000211 0.000050 0.091364 0.041695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.476808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.6165410684 106 240 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.186622 0.000000 4.702567 2.332296 0.000000 2.792533 2.396542 2.475601 0.000000 6.572982 1.500179 2.763478 3.792426 0.000000 4.186701 1.390883 1.254097 1.523342 2.454563 0.000000 1.887941 3.741659 2.832452 1.530116 4.968410 2.514408 0.000000 7.580270 2.427294 4.250790 4.806673 1.524365 3.721335 6.164329 0.000000 2.970143 2.625120 3.188357 1.105050 4.054882 2.153730 2.184297 4.854524 0.000000 2.965100 2.649398 3.169276 1.105407 4.069720 2.152227 2.182927 4.895885 1.767567 0.000000 6.789712 2.122070 2.684784 4.105025 1.104855 2.696780 5.097846 2.201860 4.278241 4.633750 0.000000 6.808061 2.121416 2.723775 4.113923 1.104944 2.716389 5.130607 2.201405 4.627557 4.273774 1.789834 0.000000 2.432014 4.093446 2.857835 2.200002 5.173505 2.821931 1.098478 6.437643 2.550787 3.112300 5.065222 5.415824 0.000000 2.432536 4.105612 2.830055 2.199768 5.180326 2.816545 1.098357 6.465116 3.113105 2.551141 5.368871 5.105541 1.799945 0.000000 8.586233 3.400144 4.895449 5.796492 2.163606 4.584072 7.082083 1.105252 5.887545 5.921540 2.552049 2.550579 7.291613 7.314678 0.000000 7.596270 2.680753 4.683592 4.898256 2.178839 4.006141 6.320177 1.103324 5.007203 4.735564 3.115808 2.550559 6.766724 6.560768 1.790457 0.000000 7.581384 2.682171 4.661174 4.892137 2.178288 3.993610 6.294760 1.103260 4.687956 5.064310 2.549584 3.115128 6.490512 6.768613 1.790529 1.789710 0.000000 C5H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:8,5,4,7,6,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCC3CCHHHHHHHHH/rB:;;;s2;s2s3s4;s1s4;s5;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 5.5334336 0.5394052 0.4977510 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= 2485 NPrTT= 12129 LenC2= 2296 LenP2D= 7961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -805.739366063474 -805.676242282110 0.063123781364 -805.841315936555 -0.165073654445 -805.767122332495 0.074193604060 -805.915951909033 -0.148829576538 -805.929908093362 -0.013956184329 -805.930296563518 -0.000388470156 -805.930331555929 -0.000034992411 -805.930334140730 -0.000002584801 -805.930331081344 0.000003059387 -805.930330924301 0.000000157042 -805.930331154900 -0.000000230599 -805.930331182312 -0.000000027412 -805.930331202252 -0.000000019940 -805.930331202726 -0.000000000475 -805.930331202726 0.000000000001 -805.930331202731 -0.000000000006 -805.930331203 17 8.030072116753e+02 -2.745388647976e+03 7.148345640294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17069211. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17059547. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 8.43D+01 4.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 5.77D+01 2.14D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 2.69D-01 8.08D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 2.16D-04 1.87D-03. 28 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 1.17D-08 1.50D-05. 2 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 9.59D-13 1.64D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 1.85D-09 XBig12= 2.24D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.170 -3.100 64.346 -0.118 0.172 47.396 127.337 -8.870 124.188 -0.270 0.552 73.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.700S Sat Jun 3 13:00:57 2017 -100.68788 -18.81446 -18.77165 -10.04065 -9.96514 -9.96155 -9.93229 -9.90291 -9.16659 -6.99236 -6.97872 -6.97853 -1.01711 -0.93999 -0.77873 -0.72370 -0.69341 -0.60535 -0.56540 -0.51328 -0.46119 -0.45656 -0.43374 -0.41532 -0.38227 -0.37733 -0.36977 -0.35564 -0.34430 -0.34007 -0.32091 -0.30957 -0.26643 -0.25722 -0.25254 -0.23693 -0.05609 -0.02664 0.04497 0.07970 0.08771 0.10151 0.10668 0.14509 0.14602 0.15754 0.15900 0.16951 0.18098 0.18744 0.19861 0.21328 0.23263 0.24246 0.25523 0.26296 0.27168 0.27397 0.29065 0.32063 0.33119 0.36942 0.38886 0.40561 0.40872 0.45361 0.47995 0.51164 0.55099 0.64303 0.65404 0.67759 0.72404 0.72643 0.76589 0.82128 0.83104 0.85923 0.86446 0.91308 0.92863 0.95569 1.01811 1.04669 1.05094 1.05499 1.07131 1.07556 1.10895 1.18085 1.24854 1.35194 1.63291 1.70475 5.90230 5.90795 5.92441 8.67403 22.36732 22.47882 22.51521 22.60662 22.62464 41.49344 41.52515 217.55053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C H H H H H H H H H -0.067157 -0.260238 -0.248640 -0.451294 -0.228982 0.261777 -0.562945 -0.670338 0.265764 0.265949 0.231596 0.230785 0.277703 0.279125 0.213972 0.231567 0.231356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O C C C C C -0.067157 -0.260238 -0.248640 0.080419 0.233399 0.261777 -0.006117 0.006557 0.00000 -1.24370611e+00 -2.73159866e-01 2.83785196e-03 9.61698915e+01 -3.09972319e+00 6.43459053e+01 -1.18025013e-01 1.71976066e-01 4.73962259e+01 -30.3037 -4.7138 -0.0018 0.0006 0.0012 6.5734 35.0865 46.6688 62.5155 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 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 24.3111 46.6017 62.4376 89.9471 152.7798 215.1922 243.8690 249.8566 341.5067 419.6801 556.1871 628.6597 721.3753 779.4861 796.3457 816.3823 910.8215 991.9972 1019.1493 1080.9989 1113.5271 1129.1905 1135.2755 1142.5279 1247.8578 1255.6147 1262.9482 1334.9784 1359.7446 1399.4451 1447.3544 1461.3696 1463.2703 1473.4888 1486.0236 1629.7388 2996.4525 3011.9953 3019.3749 3071.0162 3072.8801 3078.4444 3093.2404 3108.7804 3162.2423 2.2804 2.7597 3.2601 5.2687 2.1393 4.5968 9.4788 1.2784 4.2239 3.9010 2.7211 8.1946 5.4878 1.2552 1.0998 3.6906 5.9425 1.5306 2.2690 4.0352 2.2614 1.1972 1.4735 2.8534 1.1353 1.2863 1.1514 1.4840 1.5140 1.2654 1.0926 1.0978 1.0404 1.0606 1.0687 9.5168 1.0358 1.0582 1.0611 1.1066 1.1003 1.0572 1.0985 1.1028 1.1114 0.0008 0.0035 0.0075 0.0251 0.0294 0.1254 0.3321 0.0470 0.2902 0.4048 0.4959 1.9081 1.6826 0.4494 0.4109 1.4492 2.9046 0.8874 1.3886 2.7782 1.6521 0.8994 1.1190 2.1945 1.0416 1.1948 1.0821 1.5582 1.6493 1.4602 1.3485 1.3813 1.3124 1.3568 1.3904 14.8929 5.4795 5.6560 5.6996 6.1488 6.1214 5.9032 6.1928 6.2797 6.5481 0.0101 1.7441 0.8773 0.6249 10.8901 14.5405 0.4582 1.8691 7.7642 4.5554 1.2874 40.9609 24.2529 14.0802 3.1738 19.1440 16.1210 0.7324 53.6389 25.2313 8.6018 4.4654 9.9274 305.9991 0.0123 41.5851 1.2535 91.7848 19.5409 18.8927 29.8181 9.6697 12.4804 4.8193 14.3262 182.8989 19.3108 17.8546 6.6250 6.3485 3.1530 10.3897 28.1271 44.1007 10.1319 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.13 -0.01 0.00 -0.20 0.06 0.15 0.23 -0.06 -0.17 0.21 -0.08 -0.17 0.25 0.10 0.19 0.24 0.04 0.18 -0.25 -0.04 -0.16 -0.26 0.00 0.01 -0.20 0.07 0.19 -0.33 -0.09 -0.19 -0.32 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.01 -0.22 0.00 0.00 0.05 0.08 0.21 0.27 -0.09 -0.22 0.25 0.04 0.10 -0.19 -0.05 -0.10 -0.19 0.03 0.28 -0.39 -0.02 -0.25 -0.41 0.00 0.00 0.04 -0.03 -0.11 0.12 0.04 0.11 0.12 0.00 -0.01 0.14 0.00 0.00 -0.08 0.00 0.01 0.02 0.00 0.01 -0.25 0.00 0.00 0.18 0.00 0.01 -0.10 0.00 0.01 -0.17 0.01 -0.01 0.05 0.02 -0.08 -0.32 -0.02 0.10 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