Gaussian 09 GINC-KIMIK2031 CBGUSER 000069111 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 149.534 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11379.inp" -scrdir="/scratch/" chk=000069111.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 000069111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 6 6 7 7 8 8 9 5 10 10 15 16 5 6 10 7 8 11 9 12 9 13 14 1.727 1.2416 1.3903 1.015 1.0146 1.3948 1.3949 1.4579 1.3948 1.3949 1.0872 1.3949 1.0872 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 122.0984 120.9504 116.9512 120.0008 121.9406 118.0586 121.4681 118.5339 119.998 120.0014 120.7658 119.2329 120.0046 120.921 119.0744 119.9977 120.0062 119.9961 119.9975 120.0112 119.9913 121.1259 121.2773 117.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 4 2 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 179.5025 0.3974 -0.4722 -179.5773 179.9663 0.0 -0.0313 -179.9976 -0.0001 -179.9901 179.9976 0.0076 90.8956 -90.0007 -89.102 90.0017 -179.9624 0.0201 0.0048 179.9874 -0.0047 -179.9983 179.9855 -0.0081 -0.0096 179.9867 -179.9924 0.0038 0.0095 -179.9868 -179.9969 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 2926 NPrTT= 14762 LenC2= 2782 LenP2D= 9907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.01551 0.01815 0.01878 0.02123 0.02154 0.02158 0.02161 0.02166 0.02180 0.02218 0.02383 0.04434 0.13179 0.15049 0.15748 0.16006 0.16012 0.16043 0.16646 0.22006 0.22673 0.25249 0.25641 0.26091 0.27934 0.34792 0.35070 0.35271 0.35294 0.36010 0.40615 0.43229 0.45062 0.45296 0.45798 0.46105 0.46607 0.48080 0.53440 0.71548 0.80585 RFO step: Lambda=-8.85138727D-09. 1 2 0.00110057 0.00000099 0.00000072 0.00000027 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 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 3.49648 2.40372 2.60290 1.92734 1.92697 2.68099 2.69414 2.88330 2.66449 2.65642 2.06963 2.66593 2.06658 2.67147 2.06843 2.06918 2.14964 2.03594 2.09760 2.02446 2.27195 1.98677 2.15533 1.98596 2.14190 2.13718 2.01962 2.12639 2.08596 2.08987 2.10735 2.08989 2.09288 2.10041 2.08697 2.08635 2.10986 2.10801 2.09078 2.08439 -3.13985 0.00521 -0.00248 -3.14060 3.13928 -0.00033 -0.00145 -3.14105 0.00104 -3.13952 -3.14128 0.00134 3.11633 -0.02870 -0.02441 3.11375 -3.14051 0.00091 -0.00073 3.14070 -0.00069 3.14110 3.13982 -0.00158 0.00110 -3.14112 -3.14032 0.00065 -0.00042 -3.14138 3.14098 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00002 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 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00012 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00008 -0.00002 -0.00002 -0.00006 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00021 -0.00008 -0.00020 0.00010 -0.00001 0.00007 -0.00004 -0.00002 -0.00020 0.00001 -0.00017 0.00189 0.00201 0.00185 0.00197 -0.00006 -0.00008 0.00004 0.00002 0.00000 -0.00001 0.00020 0.00018 -0.00005 -0.00006 -0.00003 -0.00004 0.00003 0.00004 0.00004 0.00005 -0.00007 0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00022 0.00027 0.00011 0.00016 -0.00001 -0.00008 -0.00018 -0.00025 -0.00003 0.00004 0.00011 0.00018 0.00032 0.00026 0.00015 0.00010 0.00003 0.00004 0.00009 0.00011 0.00012 0.00006 0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00010 -0.00013 -0.00004 -0.00008 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00013 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00000 -0.00008 0.00008 0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00005 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00013 0.00006 0.00003 -0.00004 0.00010 -0.00008 -0.00011 -0.00029 -0.00005 -0.00015 0.00012 0.00002 0.00220 0.00227 0.00200 0.00207 -0.00003 -0.00003 0.00013 0.00013 0.00012 0.00006 0.00024 0.00017 -0.00005 -0.00003 -0.00005 -0.00003 -0.00007 -0.00009 0.00000 -0.00002 3.49644 2.40374 2.60290 1.92734 1.92696 2.68104 2.69413 2.88317 2.66449 2.65639 2.06964 2.66592 2.06659 2.67147 2.06843 2.06918 2.14962 2.03598 2.09758 2.02447 2.27187 1.98684 2.15535 1.98596 2.14187 2.13719 2.01956 2.12644 2.08598 2.08985 2.10736 2.08989 2.09289 2.10040 2.08697 2.08636 2.10986 2.10802 2.09077 2.08439 -3.13973 0.00527 -0.00246 -3.14064 3.13937 -0.00041 -0.00156 -3.14134 0.00099 -3.13968 -3.14115 0.00136 3.11854 -0.02643 -0.02240 3.11582 -3.14054 0.00088 -0.00059 3.14082 -0.00056 3.14115 3.14005 -0.00142 0.00105 -3.14115 -3.14036 0.00062 -0.00049 -3.14147 3.14098 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.005245 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.691918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 5 10 10 15 16 5 6 10 7 8 11 9 12 9 13 14 1.8503 1.272 1.3774 1.0199 1.0197 1.4187 1.4257 1.5258 1.41 1.4057 1.0952 1.4108 1.0936 1.4137 1.0946 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 15 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 123.1651 116.6508 120.1837 115.9932 130.1733 113.8335 123.4911 113.787 122.7218 122.4515 115.7155 121.8329 119.5167 119.741 120.7423 119.7419 119.9133 120.3448 119.5748 119.5391 120.8862 120.7799 119.793 119.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 4 2 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -179.9003 0.2987 -0.1423 -179.9433 179.8673 -0.019 -0.0829 -179.9692 0.0597 -179.8815 -179.9819 0.0769 178.5527 -1.6443 -1.3984 178.4046 -179.9379 0.0523 -0.0416 179.9486 -0.0393 179.9716 179.8983 -0.0907 0.0632 -179.9728 -179.9269 0.0371 -0.0242 -179.9877 179.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 149.534 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.595994 0.000000 3.637809 2.293303 0.000000 2.728222 2.355198 2.436414 0.000000 1.727032 3.261109 3.314165 1.394826 0.000000 4.018819 3.195424 3.261898 1.394872 2.415959 0.000000 2.688786 4.515114 4.553560 2.415889 1.394831 2.789651 0.000000 4.516478 4.468026 4.515784 2.416057 2.789796 1.394931 2.415963 0.000000 3.992231 5.005078 5.043810 2.789761 2.416056 2.415972 1.394924 1.394824 0.000000 3.076741 1.241639 1.390293 1.457946 2.494561 2.446308 3.765455 3.733794 4.247156 0.000000 4.890803 3.247512 3.317824 2.163134 3.406315 1.087201 3.876783 2.146883 3.396002 2.660231 0.000000 2.839277 5.354402 5.384061 3.407235 2.164691 3.876708 1.087158 3.394857 2.145134 4.655274 4.963773 0.000000 5.602483 5.272987 5.316463 3.400274 3.875844 2.154199 3.400140 1.086047 2.153997 4.599518 2.469016 4.289125 0.000000 4.843025 6.070630 6.102673 3.875811 3.400296 3.400119 2.154250 2.153948 1.086050 5.333147 4.290659 2.466452 2.480667 0.000000 3.778208 3.210801 1.014998 2.640526 3.354084 3.319460 4.424205 4.398128 4.860179 2.112540 3.460453 5.216502 5.167600 5.857715 0.000000 4.316388 2.561197 1.014593 3.371901 4.234060 4.169753 5.522835 5.473810 6.043202 2.100767 4.074659 6.321524 6.233598 7.107822 1.730059 0.000000 1.5121310 1.1095197 0.7225077 -9.93170 -9.92343 -9.92301 -9.92114 -9.91788 -9.19517 -7.02059 -7.00709 -7.00637 -0.96534 -0.84328 -0.82968 -0.78344 -0.71593 -0.68169 -0.60291 -0.56819 -0.53898 -0.50418 -0.47765 -0.44716 -0.44048 -0.41101 -0.39988 -0.37271 -0.35945 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 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 N 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 0.74382 1.22404 0.97455 1.00947 1.09081 0.91936 1.79861 1.78788 1.80229 0.22705 0.22795 0.22737 0.87736 0.74075 0.91735 0.83657 0.62508 0.95104 1.13250 0.85920 0.97523 0.84740 1.24931 1.01855 1.12009 0.37698 0.36733 0.27314 1.15916 0.83129 0.83096 0.70739 0.98903 1.17837 0.96914 0.21713 0.55153 0.16638 1.17423 0.81390 0.76069 0.31190 0.92280 0.92148 0.81428 -0.10087 -0.27693 0.21599 1.17434 0.81386 0.74544 0.68886 0.92377 0.84029 0.84163 0.09188 -0.00057 0.25963 1.17436 0.81403 0.75577 0.52877 0.93059 0.93799 0.76256 0.06229 0.16740 0.23558 1.17435 0.81406 0.75498 0.48963 0.90825 0.95254 0.77252 -0.02411 0.13782 0.22609 1.17437 0.81414 0.75689 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4.167651 2.741355 3.740098 1.425680 2.412101 0.000000 2.741534 4.900015 4.525760 2.482635 1.409987 2.807344 0.000000 4.647941 4.144263 4.974193 2.481804 2.803156 1.405718 2.440773 0.000000 4.081747 5.049501 5.295130 2.872139 2.436861 2.438492 1.410751 1.413680 0.000000 3.444703 1.271991 1.377393 1.525775 2.670877 2.473564 3.943426 3.806112 4.387885 0.000000 5.025062 2.272344 3.925777 2.141734 3.388246 1.095200 3.901951 2.190788 3.444447 2.550424 0.000000 2.799327 5.883048 5.208624 3.462378 2.171141 3.900804 1.093589 3.438300 2.182528 4.836576 4.995181 0.000000 5.742190 4.742389 5.898330 3.465544 3.897663 2.169963 3.436128 1.094568 2.181753 4.642218 2.529290 4.350037 0.000000 4.909814 6.112013 6.375788 3.967052 3.427559 3.436890 2.170787 2.187842 1.094966 5.482227 4.362986 2.509638 2.528748 0.000000 2.258643 3.236961 1.019902 2.726692 2.838554 4.117390 4.221799 5.175276 5.220032 2.115282 4.533465 4.719435 6.189038 6.252956 0.000000 3.999864 2.492329 1.019707 3.420253 4.136894 4.521158 5.540001 5.831420 6.260824 2.048665 4.509379 6.226679 6.690454 7.348989 1.767986 0.000000 1.3589483 1.1641469 0.6270610 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= 118 118 118 118 118 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 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= 2926 NPrTT= 14762 LenC2= 2766 LenP2D= 9826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -859.549727294063 -859.405971047874 0.143756246189 -859.678328053339 -0.272357005465 -859.698344562855 -0.020016509515 -859.759641494569 -0.061296931714 -859.779923033658 -0.020281539090 -859.782619520643 -0.002696486985 -859.782751724377 -0.000132203734 -859.782778148921 -0.000026424543 -859.782778508986 -0.000000360065 -859.782844808299 -0.000066299313 -859.782844730113 0.000000078186 -859.782844837628 -0.000000107515 -859.782844969100 -0.000000131472 -859.782844976674 -0.000000007573 -859.782844976868 -0.000000000194 -859.782844976891 -0.000000000023 -859.782844976884 0.000000000007 -859.782844977 18 8.571826516965e+02 -3.163173968900e+03 8.775599268512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385968. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.11836270e-01 4.87102549e-01 1.52848437e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.023327877 -0.035654558 0.000123463 0.019425946 0.002597909 -0.031906614 -0.009165795 0.001067345 0.005162354 -0.006558820 0.000070552 0.010532153 -0.020634846 0.019876580 0.000203927 -0.005485990 0.010296450 0.000449295 -0.009621304 -0.009267431 -0.000739394 -0.006171640 0.011602258 -0.000851456 -0.009292058 0.000202882 0.000343352 0.027602139 -0.001185522 0.019719143 0.005091839 0.003164451 -0.000199489 -0.000081626 -0.005822627 -0.000086710 -0.003071580 0.005336270 -0.000096925 -0.006009861 -0.001241833 0.000146357 -0.004239997 -0.000887093 0.002546782 0.004885716 -0.000155634 -0.005346238 0.035654558 0.011415329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.799455495213 -859.799483836597 -0.000028341385 -859.799483948258 -0.000000111660 -859.799483949982 -0.000000001724 -859.799483975141 -0.000000025160 -859.799483976832 -0.000000001691 -859.799483976861 -0.000000000028 -859.799483976876 -0.000000000015 -859.799483977 8 8.565361440049e+02 -3.137917392225e+03 8.652028404505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384296. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -100.727013 -18.735869 -14.023166 -10.016258 -9.991276 -9.948282 -9.935817 -9.934119 -9.926501 -9.924934 -9.206173 -7.031512 -7.018500 -7.018030 -0.950457 -0.835682 -0.820725 -0.777608 -0.711576 -0.685693 -0.597171 -0.564329 -0.543242 -0.504042 -0.477066 -0.448133 -0.426509 -0.406034 -0.396858 -0.385641 -0.360188 -0.347871 -0.338913 -0.327526 -0.308233 -0.292925 -0.249872 -0.240271 -0.230615 -0.211766 -0.086985 -0.060075 -0.044283 0.002528 0.075067 0.093356 0.104620 0.114259 0.120543 0.131710 0.151265 0.169109 0.187975 0.205545 0.224710 0.242315 0.251732 0.264104 0.266047 0.288099 0.319065 0.320442 0.339831 0.349774 0.361994 0.364335 0.373551 0.374691 0.390185 0.402925 0.414746 0.418069 0.420115 0.462864 0.495531 0.495876 0.512697 0.526501 0.535019 0.573863 0.596374 0.612667 0.669919 0.672016 0.685097 0.707667 0.748506 0.781463 0.790034 0.835010 0.861371 0.894280 0.918795 0.947385 0.971245 0.997836 1.034698 1.060441 1.113517 1.128576 1.143040 1.218498 1.280313 1.337706 1.450087 1.695152 5.853133 5.889746 5.945210 8.833087 22.233786 22.481956 22.543172 22.550074 22.642362 22.651745 22.752849 31.460929 41.555349 217.740715 137.016794 29.117730 22.045250 15.958327 15.956306 15.954603 15.954775 15.955973 15.955510 15.954270 21.397954 20.479616 20.496115 20.497684 2.462617 2.112056 2.010836 2.283928 1.660082 1.963190 1.635219 1.574967 1.657370 1.441878 1.323105 1.459422 1.586603 1.589922 1.385788 1.174013 2.097629 1.397301 1.710875 1.630504 1.762860 2.376204 1.249674 1.563032 2.037158 2.380931 1.670139 1.476958 2.687973 1.939921 1.501043 1.937115 1.405898 1.373360 1.234093 1.416879 1.504200 1.828718 1.024335 1.322451 1.231342 1.226660 1.265500 1.566720 1.822639 1.282511 1.379379 1.674817 2.051655 1.626333 1.712265 1.459340 1.896790 1.546384 1.892280 2.202268 1.960185 1.563809 2.447073 2.218148 1.673745 2.766933 1.935047 2.546270 3.074312 1.938839 3.264588 1.991691 2.625605 3.186014 2.671503 2.691298 2.287380 2.679494 3.000917 2.986171 2.772666 3.036120 2.965717 2.948446 3.021588 3.024110 2.908335 2.986335 2.827394 2.957328 3.127303 2.978469 2.722949 3.424297 2.995260 5.096834 16.518155 16.574926 16.514435 34.885925 57.412460 57.405729 57.400987 57.402844 57.392818 57.397354 57.382318 80.073818 105.844957 561.980901 8.565361440049D+02 PT1208.700S Sat Jun 3 14:41:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H 0.018656 -0.219743 -0.600386 0.442522 -0.379127 -0.369321 -0.206149 -0.224331 -0.221084 0.097515 0.260030 0.258787 0.241375 0.242072 0.322226 0.336957 0.00000 -9.94828 -9.93582 -9.93412 -9.92650 -9.92493 -9.20617 -7.03151 -7.01850 -7.01803 -0.95046 -0.83568 -0.82072 -0.77761 -0.71158 -0.68569 -0.59717 -0.56433 -0.54324 -0.50404 -0.47707 -0.44813 -0.42651 -0.40603 -0.39686 -0.38564 -0.36019 -0.34787 -0.33891 -0.32753 -0.30823 -0.29292 -0.24987 -0.24027 -0.23061 -0.21177 -0.08698 -0.06008 -0.04428 0.00253 0.07507 0.09336 0.10462 0.11426 0.12054 0.13171 0.15127 0.16911 0.18798 0.20554 0.22471 0.24231 0.25173 0.26410 0.26605 0.28810 0.31906 0.32044 0.33983 0.34977 0.36199 0.36434 0.37355 0.37469 0.39019 0.40292 0.41475 0.41807 0.42012 0.46286 0.49553 0.49588 0.51270 0.52650 0.53502 0.57386 0.59637 0.61267 0.66992 0.67202 0.68510 0.70767 0.74851 0.78146 0.79003 0.83501 0.86137 0.89428 0.91879 0.94739 0.97124 0.99784 1.03470 1.06044 1.11352 1.12858 1.14304 1.21850 1.28031 1.33771 1.45009 1.69515 5.85313 5.88975 5.94521 8.83309 22.23379 22.48196 22.54317 22.55007 22.64236 22.65174 22.75285 31.46093 41.55535 217.74071 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 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 -100.72701 -18.73587 -14.02317 -10.01626 -9.99128 -9.94828 -9.93582 -9.93412 -9.92650 -9.92493 -9.20617 -7.03151 -7.01850 -7.01803 -0.95046 -0.83568 -0.82072 -0.77761 -0.71158 -0.68569 -0.59717 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-0.33045 0.00133 -0.02405 0.43571 0.19024 -0.12550 -0.10245 -0.00404 0.32750 0.02551 -0.40539 -0.45331 -0.02961 0.04827 0.24278 0.29499 0.02051 -0.07513 0.00838 -0.03603 -0.02775 0.37907 -0.04327 -0.18188 -0.47816 -0.03809 -0.25314 -0.52830 0.53262 0.19157 1.01507 1.98768 0.57200 0.45181 0.30050 0.34247 1.05259 0.07583 -0.29434 -0.80810 0.02635 0.02959 -0.64702 0.17070 0.09915 0.46264 0.00063 -0.28251 -0.00034 -0.05061 -0.03292 -0.09687 -0.04383 0.04198 -0.01512 0.03036 -0.00362 0.02655 -0.01172 -0.02658 -0.02100 -0.01908 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 N 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 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 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 N 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 0.74384 1.22401 0.97484 1.00983 1.08734 0.93808 1.79859 1.78809 1.80080 0.22741 0.22860 0.22795 0.87180 0.73472 0.89334 0.87574 0.70490 0.94805 1.13252 0.85920 0.97200 0.86016 1.27893 1.04619 1.05213 0.44095 0.25517 0.38627 1.15913 0.83125 0.82630 0.73582 0.98323 1.01178 1.14678 0.22676 0.20743 0.49476 1.17436 0.81393 0.75421 0.45767 0.90021 0.89100 0.80906 -0.03215 -0.28428 0.18421 1.17453 0.81383 0.74444 0.73030 0.89582 0.79517 0.82402 0.07450 -0.04688 0.22813 1.17442 0.81401 0.75848 0.56841 0.92528 0.93285 0.74263 0.02525 0.17834 0.20383 1.17439 0.81410 0.75630 0.50794 0.89072 0.93900 0.78689 -0.02920 0.16065 0.21554 1.17440 0.81416 0.75552 0.52583 0.92198 0.91874 0.77104 0.03142 0.08322 0.23287 1.17444 0.81415 0.76032 0.52283 0.94181 0.89823 0.75694 0.15143 -0.01865 0.21336 1.17456 0.81406 0.79165 0.22511 0.88785 0.84198 0.74894 0.12406 0.05641 0.15667 0.50496 0.20228 0.51093 0.22915 0.51425 0.24555 0.51418 0.24481 0.48273 0.19647 0.48783 0.17498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H -0.077921 -0.283522 -0.623238 0.331772 -0.233860 -0.323496 -0.216321 -0.229164 -0.214862 0.178714 0.292753 0.259925 0.240202 0.241016 0.320802 0.337199 0.00000 -7.47813752e-01 -8.13656294e-01 1.62190227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9008 -2.0681 0.4122 2.8390 -53.1793 -68.5367 -67.1407 -8.0668 4.1765 -1.6616 9.7729 -5.5845 -4.1885 -8.0668 4.1765 -1.6616 0.7206 8.5463 -63.2854 -23.0350 -15.0096 -11.4637 5.0332 5.0935 -22.8781 2.1448 -928.2742 -875.1574 -202.8461 -53.1544 -19.6724 -59.5250 103.5580 -79.1224 120.2566 -348.9023 -228.7446 -178.9825 23.7808 -16.3530 -6.1217 0 -859.799484 9.265E-9 1.062E-5 7.2659283,-4.1519095,-3.1140188,-5.9974622,3.1051305,-1.2353494 C01 [X(C7H6Cl1N1O1)] -0.7478138 -0.8136563 0.1621902 @ 0.000004795 0.000009388 -0.000005832 -0.000005692 0.000006144 0.000004631 -0.000002521 0.000002759 0.000015591 0.000015270 0.000045802 -0.000009320 0.000005116 -0.000025819 0.000011478 -0.000012743 -0.000011031 -0.000000648 -0.000004212 0.000010427 -0.000002014 0.000008839 -0.000000797 0.000000784 0.000002538 -0.000004644 0.000003177 -0.000017468 -0.000023158 -0.000012387 0.000003860 0.000000679 0.000001326 0.000002967 -0.000001505 0.000001241 -0.000000320 -0.000002743 0.000000104 0.000001136 -0.000000639 0.000002285 -0.000000810 -0.000001779 -0.000009398 -0.000000755 -0.000003084 -0.000001019 149.534 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000069111 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.534 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7663.inp" -scrdir="/scratch/" chk=000069111-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 000069111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000071 0.000018 0.056171 0.015100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.921626e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.3789430267 120 276 120 40 40 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 0 149.534 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.714097 0.000000 3.082911 2.303985 0.000000 2.886730 2.423750 2.508042 0.000000 1.850259 3.772204 3.120038 1.418719 0.000000 4.167650 2.741355 3.740098 1.425679 2.412101 0.000000 2.741534 4.900015 4.525760 2.482635 1.409987 2.807344 0.000000 4.647941 4.144263 4.974193 2.481804 2.803157 1.405718 2.440772 0.000000 4.081747 5.049500 5.295130 2.872139 2.436861 2.438492 1.410751 1.413680 0.000000 3.444703 1.271991 1.377393 1.525775 2.670877 2.473563 3.943426 3.806112 4.387885 0.000000 5.025061 2.272343 3.925777 2.141733 3.388246 1.095200 3.901951 2.190788 3.444446 2.550424 0.000000 2.799327 5.883048 5.208624 3.462378 2.171142 3.900804 1.093589 3.438300 2.182528 4.836576 4.995180 0.000000 5.742190 4.742389 5.898330 3.465544 3.897663 2.169963 3.436128 1.094569 2.181753 4.642217 2.529290 4.350037 0.000000 4.909814 6.112013 6.375788 3.967052 3.427559 3.436890 2.170787 2.187842 1.094965 5.482227 4.362987 2.509638 2.528748 0.000000 2.258643 3.236961 1.019902 2.726693 2.838555 4.117390 4.221799 5.175277 5.220032 2.115282 4.533465 4.719436 6.189038 6.252956 0.000000 3.999864 2.492329 1.019708 3.420253 4.136894 4.521158 5.540001 5.831421 6.260824 2.048666 4.509379 6.226680 6.690454 7.348989 1.767986 0.000000 C7H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 1.3589485 1.1641469 0.6270610 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= 2926 NPrTT= 14762 LenC2= 2766 LenP2D= 9826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -859.567961025918 -858.788455355734 0.779505670184 -859.490456562028 -0.702001206293 -859.771161609294 -0.280705047267 -859.789475012484 -0.018313403190 -859.796115353978 -0.006640341494 -859.798779875884 -0.002664521905 -859.799293702506 -0.000513826622 -859.799401826025 -0.000108123519 -859.799410770707 -0.000008944682 -859.799415341917 -0.000004571210 -859.799477727984 -0.000062386067 -859.799477792811 -0.000000064827 -859.799477811400 -0.000000018588 -859.799477892169 -0.000000080770 -859.799477902273 -0.000000010103 -859.799477902650 -0.000000000377 -859.799477902709 -0.000000000059 -859.799477902713 -0.000000000005 -859.799477903 19 8.565362192463e+02 -3.137917605339e+03 8.652029651637e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27384492. IVT= 63418 IEndB= 63418 NGot= 402653184 MDV= 376232337 LenX= 376232337 LenY= 376217496 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= 7260 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27374086. 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= 7260 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= 6.27D-15 1.96D-09 XBig12= 2.70D+02 1.08D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 8.32D+01 2.18D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 7.34D-01 1.66D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 7.68D-04 4.46D-03. 39 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 2.07D-07 6.18D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 1.39D-11 4.57D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 1.53D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.862 -5.866 113.421 -0.062 0.129 36.706 228.638 -11.186 256.156 0.014 0.830 51.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT357.400S Sat Jun 3 14:43:22 2017 -100.72701 -18.73586 -14.02317 -10.01626 -9.99127 -9.94828 -9.93581 -9.93412 -9.92650 -9.92493 -9.20617 -7.03151 -7.01850 -7.01803 -0.95045 -0.83568 -0.82072 -0.77761 -0.71158 -0.68569 -0.59717 -0.56433 -0.54324 -0.50404 -0.47706 -0.44813 -0.42651 -0.40603 -0.39686 -0.38564 -0.36019 -0.34787 -0.33891 -0.32753 -0.30823 -0.29292 -0.24987 -0.24027 -0.23061 -0.21176 -0.08698 -0.06007 -0.04428 0.00253 0.07506 0.09336 0.10463 0.11426 0.12054 0.13171 0.15127 0.16911 0.18799 0.20555 0.22472 0.24230 0.25173 0.26410 0.26607 0.28810 0.31908 0.32044 0.33983 0.34978 0.36202 0.36432 0.37356 0.37472 0.39023 0.40295 0.41476 0.41808 0.42012 0.46286 0.49556 0.49588 0.51268 0.52651 0.53502 0.57389 0.59638 0.61268 0.66992 0.67203 0.68511 0.70767 0.74855 0.78147 0.79002 0.83502 0.86138 0.89427 0.91877 0.94737 0.97123 0.99781 1.03473 1.06047 1.11350 1.12857 1.14305 1.21849 1.28031 1.33771 1.45010 1.69515 5.85311 5.88975 5.94519 8.83309 22.23379 22.48195 22.54317 22.55008 22.64237 22.65175 22.75285 31.46092 41.55536 217.74072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H -0.077947 -0.283545 -0.623259 0.331724 -0.233782 -0.323431 -0.216311 -0.229188 -0.214922 0.178766 0.292717 0.259924 0.240208 0.241040 0.320809 0.337197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O N C C C C C C C -0.077947 -0.283545 0.034747 0.331724 -0.233782 -0.030714 0.043613 0.011019 0.026118 0.178766 0.00000 7.09651538e-01 8.61663095e-01 3.75597067e-02 1.22862482e+02 -5.86595018e+00 1.13421141e+02 -6.15769745e-02 1.29375314e-01 3.67061013e+01 -10.1833 -0.0033 -0.0031 -0.0022 1.4576 7.1077 21.8788 113.9968 210.7712 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 21.2732 113.9953 210.7711 233.2937 286.2473 336.9355 425.2164 425.9151 479.8210 499.7026 569.5599 591.2863 604.7055 650.7572 685.1147 748.0122 750.9501 783.4798 884.7848 973.7494 1002.0858 1010.3593 1035.4641 1075.4909 1112.0380 1138.6483 1172.0195 1254.8601 1355.5977 1370.0457 1419.0622 1452.5223 1555.5958 1581.2637 1605.1424 1630.9099 3141.2148 3152.2072 3165.5836 3178.0245 3493.5054 3653.5109 5.9310 4.5793 5.1217 12.7614 5.5251 7.3237 8.5220 3.1128 3.3555 4.7211 1.1702 4.3724 1.3770 6.2862 3.0289 2.3618 5.0922 1.7057 1.3835 1.3598 7.4102 1.3449 2.6419 1.8610 2.2894 1.7311 1.0584 1.4265 4.2156 5.1487 2.4523 2.4629 4.7375 2.6963 5.5747 1.9731 1.0861 1.0903 1.0951 1.1002 1.0462 1.1037 0.0016 0.0351 0.1341 0.4092 0.2667 0.4899 0.9078 0.3327 0.4552 0.6946 0.2237 0.9007 0.2967 1.5685 0.8377 0.7786 1.6919 0.6169 0.6381 0.7597 4.3842 0.8089 1.6689 1.2682 1.6681 1.3223 0.8566 1.3234 4.5642 5.6940 2.9095 3.0615 6.7544 3.9721 8.4625 3.0921 6.3141 6.3832 6.4655 6.5471 7.5232 8.6800 12.0920 0.0119 1.8118 6.1047 9.6819 5.5584 11.7885 5.3630 4.7375 3.8796 81.6924 9.3640 147.5892 10.6249 59.3754 77.0925 14.6792 32.0395 0.9170 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