Gaussian 09 GINC-KIMIK2035 CBGUSER 000226043 EM64L-G09RevD.01 9-Dec-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 225.00779999999986 0 1 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28686.inp" -scrdir="/scratch/" chk=000226043.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 000226043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 8 9 9 10 10 10 11 11 11 12 12 13 13 8 14 6 7 7 7 10 11 8 9 12 13 15 16 17 18 19 20 21 14 22 14 23 1.7126 1.7218 1.3865 1.4122 1.2092 1.3939 1.485 1.4826 1.4118 1.3978 1.3932 1.3974 1.0972 1.1018 1.1079 1.104 1.1019 1.1028 1.1105 1.3996 1.0921 1.3977 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 7 7 10 3 3 8 3 3 4 1 1 6 6 6 13 5 5 5 16 16 17 5 5 5 19 19 20 8 8 14 9 9 14 2 2 12 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 10 11 11 8 9 9 4 5 5 6 12 12 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 14 22 22 14 23 23 12 13 13 122.456 116.1098 119.7989 115.6676 112.3963 126.472 121.1147 123.6244 108.0629 128.119 119.6948 120.2128 120.0924 118.8804 120.5463 120.5728 112.8684 110.2472 108.7383 108.2933 108.9226 107.6317 112.9768 109.2002 109.862 109.0362 107.8025 107.8271 118.1682 120.7593 121.0723 119.5489 120.0151 120.436 118.6847 119.1208 122.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 6 6 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 3 3 9 9 3 3 8 8 1 1 6 6 6 6 15 15 8 8 22 22 9 9 23 23 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 9 4 5 3 4 3 4 16 17 18 16 17 18 19 20 21 19 20 21 1 12 1 12 13 15 13 15 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 12 168.3006 -13.1935 11.3214 -163.9834 -159.8215 25.1485 -13.0438 171.9262 90.5454 -30.6975 -148.4754 -57.6181 -178.861 63.3611 -80.5999 157.8803 39.8147 66.318 -55.2018 -173.2674 -1.5809 178.3179 179.8225 -0.2788 -178.3369 1.903 0.0496 -179.7105 -179.8092 0.0528 0.2926 -179.8455 0.1539 -179.9133 179.914 -0.1532 179.8998 -0.0897 0.0383 -179.9512 179.8743 -0.1362 -0.0583 179.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5377 LenP2D= 17559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.17D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00122 0.00180 0.00688 0.00991 0.01797 0.02007 0.02043 0.02090 0.02107 0.02116 0.02122 0.02131 0.02144 0.02191 0.06778 0.07299 0.07316 0.07382 0.07549 0.15525 0.15593 0.15834 0.15943 0.16006 0.16016 0.16059 0.16090 0.16652 0.20866 0.22380 0.24507 0.24809 0.24940 0.24992 0.25073 0.25965 0.26146 0.26779 0.32428 0.32887 0.33209 0.33346 0.33436 0.33460 0.33633 0.33882 0.33979 0.34555 0.34615 0.34806 0.38020 0.41471 0.42136 0.42930 0.44844 0.45937 0.46111 0.46590 0.50892 0.52460 0.76521 0.93094 RFO step: Lambda=-1.91493827D-08. 1 2 0.00081454 0.00000048 0.00000042 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.43212 3.44165 2.65747 2.70282 2.37674 2.59760 2.78333 2.78483 2.68205 2.67767 2.65677 2.66844 2.06071 2.09088 2.07806 2.09093 2.09153 2.09191 2.07302 2.66170 2.06466 2.65717 2.06598 2.17053 2.06391 2.18089 2.03839 2.00259 2.20454 2.07605 2.17346 1.90698 2.20274 2.09142 2.06856 2.12320 2.09456 2.07986 2.10876 1.92495 1.90521 1.92440 1.90611 1.89637 1.90662 1.91761 1.91956 1.92467 1.89191 1.90510 1.90457 2.06166 2.10260 2.11893 2.08700 2.09260 2.10358 2.07133 2.08796 2.12390 -3.12030 0.02455 -0.00267 3.13911 3.13821 -0.00319 -0.00099 3.14079 2.08933 -0.00493 -2.09948 -1.05445 3.13448 1.03992 -2.11848 2.08351 -0.01778 1.02547 -1.05573 3.12617 0.00333 -3.13870 -3.14126 -0.00010 3.13844 -0.00481 0.00023 3.14016 3.14120 -0.00023 0.00004 -3.14140 -0.00029 3.14120 -3.14020 0.00130 3.14139 -0.00010 -0.00036 3.14133 -3.14126 0.00023 0.00043 -3.14126 -0.00001 0.00000 -0.00004 -0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00004 0.00003 -0.00002 0.00000 0.00014 -0.00009 -0.00001 -0.00003 -0.00010 0.00008 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00058 -0.00060 0.00111 0.00100 0.00041 0.00030 0.00012 0.00001 0.00078 0.00077 0.00075 0.00105 0.00104 0.00102 0.00197 0.00197 0.00193 0.00168 0.00168 0.00164 -0.00005 0.00002 -0.00003 0.00003 -0.00004 -0.00021 -0.00006 -0.00023 0.00007 0.00005 0.00001 -0.00001 0.00004 0.00001 0.00021 0.00018 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00002 -0.00007 -0.00011 0.00001 0.00003 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00052 0.00091 -0.00048 -0.00038 -0.00015 -0.00005 -0.00004 0.00006 0.00027 0.00027 0.00028 0.00017 0.00018 0.00018 -0.00062 -0.00064 -0.00068 -0.00052 -0.00053 -0.00058 0.00015 0.00029 -0.00020 -0.00007 -0.00026 -0.00038 0.00014 0.00003 0.00008 0.00013 -0.00005 -0.00001 -0.00009 -0.00004 0.00002 0.00007 0.00006 0.00010 0.00001 0.00006 0.00001 -0.00003 -0.00004 -0.00008 -0.00004 0.00000 -0.00007 -0.00016 0.00002 0.00003 -0.00008 -0.00008 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 -0.00005 0.00004 -0.00005 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00008 0.00002 -0.00004 -0.00003 0.00017 -0.00005 -0.00002 -0.00005 -0.00015 0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00031 0.00063 0.00061 0.00027 0.00025 0.00008 0.00007 0.00104 0.00104 0.00103 0.00121 0.00121 0.00120 0.00134 0.00133 0.00125 0.00116 0.00115 0.00107 0.00011 0.00030 -0.00023 -0.00004 -0.00031 -0.00058 0.00008 -0.00020 0.00016 0.00017 -0.00004 -0.00002 -0.00004 -0.00003 0.00024 0.00025 0.00003 0.00007 0.00002 0.00005 0.00001 -0.00003 -0.00001 -0.00004 3.43208 3.44164 2.65740 2.70266 2.37676 2.59763 2.78325 2.78476 2.68207 2.67768 2.65678 2.66844 2.06071 2.09088 2.07806 2.09095 2.09157 2.09191 2.07301 2.66171 2.06465 2.65717 2.06598 2.17056 2.06395 2.18090 2.03834 2.00263 2.20449 2.07606 2.17344 1.90703 2.20272 2.09143 2.06856 2.12319 2.09455 2.07984 2.10879 1.92491 1.90521 1.92448 1.90613 1.89633 1.90659 1.91778 1.91950 1.92465 1.89186 1.90495 1.90468 2.06165 2.10261 2.11892 2.08701 2.09261 2.10357 2.07134 2.08794 2.12391 -3.12036 0.02486 -0.00204 3.13973 3.13848 -0.00293 -0.00091 3.14086 2.09038 -0.00388 -2.09845 -1.05324 3.13569 1.04112 -2.11714 2.08484 -0.01653 1.02663 -1.05458 3.12723 0.00344 -3.13839 -3.14149 -0.00014 3.13814 -0.00539 0.00031 3.13996 3.14136 -0.00006 0.00000 -3.14142 -0.00034 3.14117 -3.13996 0.00154 3.14143 -0.00003 -0.00034 3.14138 -3.14126 0.00020 0.00042 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.002633 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.210279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 8 9 9 10 10 10 11 11 11 12 12 13 13 8 14 6 7 7 7 10 11 8 9 12 13 15 16 17 18 19 20 21 14 22 14 23 1.8162 1.8212 1.4063 1.4303 1.2577 1.3746 1.4729 1.4737 1.4193 1.417 1.4059 1.4121 1.0905 1.1064 1.0997 1.1065 1.1068 1.107 1.097 1.4085 1.0926 1.4061 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 7 7 10 3 3 8 3 3 4 1 1 6 6 6 13 5 5 5 16 16 17 5 5 5 19 19 20 8 8 14 9 9 14 2 2 12 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 10 11 11 8 9 9 4 5 5 6 12 12 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 14 22 22 14 23 23 12 13 13 124.3622 118.2531 124.9559 116.7909 114.7401 126.311 118.9486 124.5302 109.262 126.2077 119.8298 118.5197 121.6505 120.0097 119.1671 120.8231 110.2914 109.1608 110.2599 109.2118 108.6538 109.2413 109.871 109.9826 110.2757 108.3983 109.1542 109.1239 118.1243 120.4702 121.4055 119.5763 119.8972 120.5265 118.6783 119.6311 121.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 6 6 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 3 3 9 9 3 3 8 8 1 1 6 6 6 6 15 15 8 8 22 22 9 9 23 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 9 4 5 3 4 3 4 16 17 18 16 17 18 19 20 21 19 20 21 1 12 1 12 13 15 13 15 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 -178.78 1.4066 -0.153 179.8578 179.8064 -0.1826 -0.057 179.954 119.71 -0.2822 -120.2914 -60.4155 179.5923 59.5831 -121.38 119.3764 -1.0187 58.7549 -60.4888 179.1161 0.1909 -179.8341 -179.9809 -0.0059 179.8196 -0.2757 0.0133 179.918 179.9774 -0.0134 0.0021 -179.9887 -0.0169 179.9775 -179.92 0.0744 179.9887 -0.0058 -0.0206 179.9849 -179.9812 0.0132 0.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380971 0.000000 2.796344 5.861102 0.000000 5.074336 6.759073 2.312508 0.000000 4.547972 8.037442 2.271158 2.342208 0.000000 2.705902 4.483554 1.386546 2.838694 3.578561 0.000000 4.161294 6.824662 1.412242 1.209164 1.393913 2.453286 0.000000 1.712638 3.976924 2.325382 4.218827 4.533186 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10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97446 1.00950 1.09095 0.91800 1.79912 1.79144 1.79835 0.22695 0.22787 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0.18256 1.17434 0.81406 0.75077 0.52564 0.92330 0.88709 0.82144 0.01946 0.12215 0.17713 1.17435 0.81400 0.75337 0.61063 0.79625 0.92777 0.88073 -0.06406 0.07932 0.18234 0.49971 0.18701 0.51221 0.25872 0.50400 0.22651 0.51171 0.25386 0.51242 0.25792 0.51224 0.26506 0.50153 0.22050 0.50868 0.21437 0.51207 0.22986 3.2078 -0.8926 0.0380 3.3299 -83.1859 -96.8048 -95.9792 -2.5270 -0.3445 1.1061 8.8041 -4.8149 -3.9892 -2.5270 -0.3445 1.1061 181.3270 8.2609 72.4521 14.4435 0.6183 25.4527 25.0031 1.3672 23.4217 -7.6228 -4388.7896 -891.0700 -443.9918 -23.8507 -99.8457 -90.5815 -230.2429 -106.9770 -236.8238 -878.9124 -825.7675 -217.1351 -43.7651 -45.5697 -29.9841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549306 0.000000 2.926483 6.035849 0.000000 5.285394 6.981849 2.380521 0.000000 4.732279 8.256650 2.287428 2.348159 0.000000 2.806662 4.636044 1.406271 2.939577 3.634973 0.000000 4.321588 7.027401 1.430273 1.257715 1.374590 2.508741 0.000000 1.816200 4.089876 2.379605 4.337558 4.642571 1.419278 3.739091 0.000000 4.120475 4.113860 2.518995 2.868683 4.391460 1.416964 3.053011 2.443143 0.000000 6.203833 9.469318 3.671496 2.828903 1.472875 4.929951 2.444508 6.050337 5.443161 0.000000 4.206757 8.649673 2.694521 3.703082 1.473671 4.080308 2.526347 4.691615 5.169651 2.509530 0.000000 2.777307 2.786197 3.695751 5.347537 5.982121 2.466776 4.962841 1.405901 2.843178 7.350082 6.096860 0.000000 4.626402 2.797560 3.779984 4.230469 5.785704 2.450144 4.460493 2.810242 1.412079 6.854767 6.472250 2.458031 0.000000 4.084162 1.821243 4.215553 5.277618 6.438412 2.814805 5.227340 2.413992 2.435401 7.671798 6.844332 1.408509 1.406113 0.000000 4.975175 4.979504 2.787056 2.158893 4.140472 2.168650 2.769515 3.429223 1.090481 4.944345 5.184662 3.933608 2.181999 3.429910 0.000000 6.644726 10.110176 4.294382 3.584342 2.126943 5.572792 3.174119 6.624537 6.136579 1.106444 2.795356 7.940655 7.535392 8.314310 5.663431 0.000000 6.681220 9.287754 3.897523 2.341043 2.107567 4.958613 2.490451 6.229121 5.179978 1.099664 3.432570 7.425128 6.562762 7.542851 4.491597 1.798395 0.000000 6.656828 10.114142 4.294144 3.591766 2.126571 5.574737 3.177278 6.631429 6.134103 1.106473 2.788731 7.947596 7.534625 8.317779 5.656445 1.797679 1.798748 0.000000 4.757932 9.331535 3.469723 4.339911 2.122612 4.818312 3.245000 5.371499 5.898507 2.776923 1.106788 6.762522 7.189605 7.541219 5.894060 2.605395 3.766557 3.152087 0.000000 4.752080 9.306029 3.449020 4.333573 2.124172 4.795848 3.235521 5.353609 5.871211 2.791570 1.106991 6.742581 7.161784 7.516449 5.865556 3.184393 3.773398 2.614126 1.795497 0.000000 3.126108 7.848176 2.200335 3.900852 2.120267 3.445478 2.643258 3.796615 4.706948 3.439745 1.096994 5.195637 5.894645 6.078065 4.947031 3.779324 4.224346 3.782252 1.795863 1.795691 0.000000 2.901785 2.928417 4.554011 6.379668 6.810105 3.455022 5.897427 2.174417 3.935736 8.224561 6.739795 1.092569 3.451369 2.186645 5.026146 8.777849 8.382295 8.787237 7.359767 7.342872 5.753157 0.000000 5.719643 2.932854 4.683666 4.674442 6.513693 3.440302 5.148228 3.903504 2.174441 7.440299 7.344068 3.446440 1.093271 2.175790 2.515792 8.132389 7.004535 8.129286 8.055470 8.025675 6.852523 4.353294 0.000000 1.0513920 0.2622337 0.2104588 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= 166 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5346 LenP2D= 17362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.49384919435 -1472.42428932964 0.069559864703 -1472.66787480961 -0.243585479964 -1472.64821117132 0.019663638288 -1472.76653521554 -0.118324044226 -1472.78710564187 -0.020570426323 -1472.78768048544 -0.000574843568 -1472.78784687912 -0.000166393685 -1472.78785590617 -0.000009027055 -1472.78790713257 -0.000051226393 -1472.78790723907 -0.000000106500 -1472.78790727604 -0.000000036976 -1472.78790753492 -0.000000258878 -1472.78790755223 -0.000000017306 -1472.78790755413 -0.000000001903 -1472.78790755432 -0.000000000187 -1472.78790755435 -0.000000000032 -1472.78790755433 0.000000000025 -1472.78790755 18 1.468375805652e+03 -5.618099467019e+03 1.606315834545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26205093e+00 -3.51185209e-01 1.49602036e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021005580 -0.036799768 -0.022481483 -0.047631308 0.001895329 -0.001651040 0.007527504 -0.003763678 -0.000249567 -0.007208784 0.056479686 0.035346554 0.001439531 -0.008556177 0.019282052 0.000394804 -0.006146072 -0.002356301 0.022837240 -0.044127866 -0.039154536 -0.018289848 0.026828852 0.016828937 0.003232757 0.012309627 0.008727295 -0.000576732 0.011398611 -0.009223299 -0.005121330 0.001044865 -0.013940956 -0.003403097 -0.003247406 -0.002549185 -0.003504282 0.004729533 0.002292629 0.025312305 -0.000252889 0.001395015 -0.002727164 -0.004824762 -0.002899310 -0.000509140 -0.004487558 0.002250607 -0.001760488 -0.004634292 -0.001980332 0.000717271 -0.000888226 0.000449402 0.001112028 -0.000932158 0.004437378 0.002151854 0.001325907 0.001031570 0.006453846 0.002507372 0.004472477 -0.000419793 -0.000456552 -0.000368689 -0.001032755 0.000597622 0.000340783 0.056479686 0.015486471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.80682358354 -1472.80685649191 -0.000032908374 -1472.80685657808 -0.000000086161 -1472.80685656164 0.000000016435 -1472.80685660338 -0.000000041737 -1472.80685660370 -0.000000000319 -1472.80685660376 -0.000000000063 -1472.80685660380 -0.000000000044 -1472.80685660 8 1.467629735101e+03 -5.570041618301e+03 1.582744391612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716600 -100.709644 -18.828188 -18.758683 -14.055406 -10.062624 -9.998445 -9.983890 -9.978132 -9.939196 -9.938678 -9.938078 -9.931638 -9.927119 -9.195418 -9.188630 -7.021481 -7.014509 -7.007385 -7.006882 -7.000574 -7.000283 -1.030119 -0.953236 -0.879821 -0.831011 -0.797528 -0.760943 -0.702296 -0.691756 -0.669965 -0.650998 -0.594216 -0.563155 -0.530561 -0.494947 -0.460692 -0.452604 -0.447790 -0.433453 -0.421759 -0.405731 -0.403562 -0.401073 -0.371385 -0.369774 -0.368291 -0.367771 -0.359654 -0.344336 -0.327266 -0.324375 -0.306117 -0.280134 -0.276267 -0.274556 -0.240943 -0.239964 -0.226878 -0.212574 -0.061816 -0.057415 -0.043436 -0.013929 -0.005215 0.044782 0.072137 0.080912 0.091697 0.094027 0.113855 0.133502 0.136633 0.142498 0.155893 0.158839 0.162172 0.162511 0.183161 0.194622 0.199903 0.212265 0.223209 0.231880 0.255519 0.260275 0.268342 0.277022 0.290824 0.304214 0.305556 0.323979 0.325816 0.333860 0.342599 0.345378 0.358723 0.366952 0.374662 0.379988 0.387991 0.395645 0.408632 0.418739 0.430567 0.438113 0.477950 0.494218 0.496256 0.509634 0.529460 0.573149 0.587603 0.594747 0.605873 0.628230 0.642244 0.662891 0.675499 0.679030 0.693361 0.723144 0.735210 0.742612 0.769610 0.795296 0.815114 0.842328 0.864572 0.894446 0.903598 0.914117 0.934650 0.967325 0.987771 0.995614 1.007495 1.052555 1.054179 1.095049 1.101272 1.107553 1.146510 1.172413 1.231347 1.249593 1.265139 1.346894 1.375596 1.426360 1.685140 1.712252 5.861550 5.872640 5.896614 5.900517 5.904213 5.925057 8.769916 8.854222 22.231651 22.356979 22.490449 22.519224 22.555314 22.567049 22.614047 22.665750 22.752892 31.471850 41.508618 41.532941 217.664148 217.765136 137.016903 137.016895 29.115067 29.117352 22.047038 15.959862 15.957015 15.955384 15.956543 15.957359 15.954118 15.957564 15.954793 15.954343 21.398401 21.398125 20.478983 20.478973 20.497894 20.498100 20.497691 20.497656 2.452219 2.703258 2.046836 1.903086 2.582294 2.420409 1.967962 1.979441 1.546135 1.888496 1.706345 1.861284 1.614835 1.478429 1.595735 1.725308 1.188091 1.679993 1.572980 1.315843 1.670867 1.857809 1.032583 1.393411 1.864992 1.354308 1.506953 1.568468 1.687250 2.156976 2.012039 2.427450 2.053744 2.413846 1.614421 2.461704 1.936951 1.906061 1.489805 1.782854 2.696614 2.363281 2.781717 2.504683 1.545319 1.920747 1.390150 1.466181 1.637779 1.458298 1.465523 1.475305 0.963556 1.330378 0.975406 1.357537 1.312622 1.505772 1.471667 1.601804 1.836167 1.574324 1.262848 1.992418 1.380688 1.392925 1.573548 1.287182 1.410016 1.353506 1.835202 1.961514 1.907319 2.004955 1.907535 1.452989 2.511782 1.926005 1.467540 1.974891 2.334429 2.607561 1.461303 2.003416 2.313140 1.549555 2.807696 3.041951 3.009077 2.323099 2.081034 3.021231 2.356171 2.467940 3.221948 3.148592 2.964752 2.707553 3.174297 2.587090 2.730278 2.715858 2.658138 2.771159 2.764514 2.833334 2.779340 3.002122 2.825956 2.982801 3.024372 2.928688 2.937368 2.989271 2.530403 2.928565 2.919859 2.560845 2.929790 3.074800 2.998753 3.266796 2.840117 2.815285 2.954387 3.585920 3.587330 3.358967 5.005091 5.412596 16.518768 16.517276 16.547423 16.566978 16.553640 16.515201 34.835407 34.895937 57.407288 57.393611 57.406376 57.390803 57.406665 57.396058 57.394562 57.396680 57.383516 80.072490 105.847040 105.843415 561.880614 561.993550 1.467629735101D+03 PT2227S Sat Dec 9 02:12:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.025449 -0.005395 -0.315276 -0.239764 -0.146917 0.518245 0.295045 -0.377309 -0.260499 -0.619976 -0.619361 -0.195785 -0.215394 -0.154704 0.313282 0.229072 0.269494 0.234435 0.229665 0.222702 0.277973 0.276950 0.258069 0.00000 -10.06262 -9.99844 -9.98389 -9.97813 -9.93920 -9.93868 -9.93808 -9.93164 -9.92712 -9.19542 -9.18863 -7.02148 -7.01451 -7.00739 -7.00688 -7.00057 -7.00028 -1.03012 -0.95324 -0.87982 -0.83101 -0.79753 -0.76094 -0.70230 -0.69176 -0.66997 -0.65100 -0.59422 -0.56315 -0.53056 -0.49495 -0.46069 -0.45260 -0.44779 -0.43345 -0.42176 -0.40573 -0.40356 -0.40107 -0.37138 -0.36977 -0.36829 -0.36777 -0.35965 -0.34434 -0.32727 -0.32438 -0.30612 -0.28013 -0.27627 -0.27456 -0.24094 -0.23996 -0.22688 -0.21257 -0.06182 -0.05741 -0.04344 -0.01393 -0.00521 0.04478 0.07214 0.08091 0.09170 0.09403 0.11386 0.13350 0.13663 0.14250 0.15589 0.15884 0.16217 0.16251 0.18316 0.19462 0.19990 0.21226 0.22321 0.23188 0.25552 0.26027 0.26834 0.27702 0.29082 0.30421 0.30556 0.32398 0.32582 0.33386 0.34260 0.34538 0.35872 0.36695 0.37466 0.37999 0.38799 0.39564 0.40863 0.41874 0.43057 0.43811 0.47795 0.49422 0.49626 0.50963 0.52946 0.57315 0.58760 0.59475 0.60587 0.62823 0.64224 0.66289 0.67550 0.67903 0.69336 0.72314 0.73521 0.74261 0.76961 0.79530 0.81511 0.84233 0.86457 0.89445 0.90360 0.91412 0.93465 0.96733 0.98777 0.99561 1.00749 1.05256 1.05418 1.09505 1.10127 1.10755 1.14651 1.17241 1.23135 1.24959 1.26514 1.34689 1.37560 1.42636 1.68514 1.71225 5.86155 5.87264 5.89661 5.90052 5.90421 5.92506 8.76992 8.85422 22.23165 22.35698 22.49045 22.51922 22.55531 22.56705 22.61405 22.66575 22.75289 31.47185 41.50862 41.53294 217.66415 217.76514 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97475 1.00999 1.09108 0.92584 1.79939 1.78959 1.79836 0.22739 0.22846 0.22801 0.88231 0.75469 0.86372 0.88624 0.71293 0.89022 0.74383 1.22402 0.97462 1.01035 1.08890 0.92832 1.78155 1.80313 1.80280 0.22892 0.22736 0.22768 0.65398 0.92727 0.91997 0.55796 0.97067 0.97757 1.13226 0.85943 0.94107 0.88643 0.98910 1.21804 1.24803 0.20477 0.39995 0.44644 1.13251 0.85920 0.97135 0.85781 1.27402 1.04367 1.07083 0.43166 0.28232 0.36518 1.15913 0.83121 0.81805 0.67949 0.94185 1.02062 1.12771 0.06755 0.16375 0.33098 1.17440 0.81403 0.77228 0.25495 0.74460 0.92378 0.87462 -0.05925 -0.10372 0.08795 1.17451 0.81436 0.79723 0.13432 0.83060 0.82613 0.81045 0.06070 0.09713 0.13645 1.17444 0.81391 0.73906 0.73462 0.91260 0.79916 0.83754 0.07550 0.04516 0.18769 1.17435 0.81411 0.75438 0.53484 0.92398 0.89115 0.81204 -0.00521 0.16069 0.21588 1.17425 0.81437 0.73320 0.70275 0.83417 0.92078 0.93537 0.11846 0.18032 0.19399 1.17424 0.81440 0.73383 0.70865 0.97935 0.81203 0.89980 0.21478 0.11380 0.17024 1.17435 0.81407 0.75228 0.51174 0.90081 0.89886 0.82793 0.01735 0.11825 0.18637 1.17437 0.81409 0.75248 0.53414 0.91326 0.89234 0.81285 0.01140 0.11846 0.18769 1.17448 0.81401 0.74895 0.64916 0.75332 0.91982 0.86673 -0.04621 0.04592 0.18090 0.50177 0.17989 0.51028 0.25949 0.50486 0.21718 0.51029 0.25999 0.51044 0.26273 0.51035 0.26211 0.50519 0.20285 0.50671 0.21111 0.51030 0.22995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H -0.030830 -0.048906 -0.325542 -0.288547 -0.140348 0.516352 0.318129 -0.319670 -0.276194 -0.607658 -0.621124 -0.202003 -0.211097 -0.107084 0.318345 0.230227 0.277967 0.229728 0.226832 0.227540 0.291961 0.282174 0.259750 0.00000 1.50076213e+00 -2.50194650e-01 -1.18534250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8146 -0.6359 -0.3013 3.8789 -82.5264 -96.9720 -97.2530 -2.4757 -1.8336 0.0602 9.7241 -4.7215 -5.0026 -2.4757 -1.8336 0.0602 211.9853 14.1813 70.9510 19.0369 0.4111 21.8758 30.6722 3.6670 22.8977 -9.8980 -4661.1898 -940.8068 -458.8753 -8.0053 -123.8865 -82.0937 -244.6743 -138.8201 -255.0412 -923.6603 -869.7834 -230.0013 -54.2578 -57.3900 -21.8531 0 -1472.8068566 7.605E-9 1.777E-5 7.2296198,-3.5103365,-3.7192833,-1.8406477,-1.3632558,0.0447247 C01[X(C9H9Cl2N1O2)] 1.5007621 -0.2501946 -0.1185343 @ -0.000011639 0.000014853 -0.000001019 0.000002487 0.000012348 0.000003910 0.000007961 0.000061705 0.000032011 -0.000010457 0.000014432 0.000009304 0.000029744 -0.000002212 -0.000005286 0.000038101 -0.000018413 0.000012805 -0.000045700 -0.000063945 -0.000036211 0.000000014 -0.000017040 -0.000005796 0.000008806 0.000019333 -0.000013502 -0.000025671 -0.000027015 -0.000013301 -0.000009338 0.000035052 0.000001683 -0.000005477 0.000004722 -0.000009130 0.000004034 0.000006457 0.000003660 -0.000005329 0.000005901 0.000003694 0.000008290 -0.000004910 0.000012560 0.000005744 -0.000010822 -0.000000316 0.000003377 -0.000010746 0.000001928 0.000007603 -0.000004127 -0.000000757 -0.000003711 -0.000022680 -0.000006685 0.000004212 -0.000002663 0.000000500 -0.000000826 -0.000005852 0.000007959 -0.000004138 0.000010155 0.000000212 0.000001912 0.000005467 0.000001774 225.00779999999986 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000226043 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.00779999999986 0 1 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3211.inp" -scrdir="/scratch/" chk=000226043-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 000226043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 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 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| 0.000167 0.000042 0.045330 0.016540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.8606615102 174 396 174 60 60 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549306 0.000000 2.926483 6.035849 0.000000 5.285394 6.981849 2.380521 0.000000 4.732279 8.256650 2.287428 2.348159 0.000000 2.806661 4.636044 1.406271 2.939577 3.634973 0.000000 4.321588 7.027401 1.430273 1.257716 1.374590 2.508742 0.000000 1.816200 4.089876 2.379605 4.337559 4.642572 1.419278 3.739092 0.000000 4.120475 4.113860 2.518994 2.868683 4.391460 1.416963 3.053011 2.443143 0.000000 6.203833 9.469318 3.671497 2.828903 1.472875 4.929952 2.444507 6.050338 5.443160 0.000000 4.206757 8.649673 2.694521 3.703082 1.473671 4.080308 2.526347 4.691615 5.169650 2.509530 0.000000 2.777307 2.786197 3.695751 5.347537 5.982121 2.466776 4.962841 1.405901 2.843178 7.350083 6.096860 0.000000 4.626401 2.797561 3.779984 4.230469 5.785704 2.450144 4.460493 2.810242 1.412079 6.854767 6.472249 2.458031 0.000000 4.084162 1.821243 4.215552 5.277618 6.438412 2.814805 5.227341 2.413992 2.435402 7.671798 6.844331 1.408509 1.406114 0.000000 4.975174 4.979503 2.787055 2.158894 4.140472 2.168649 2.769515 3.429223 1.090481 4.944345 5.184661 3.933608 2.181998 3.429910 0.000000 6.644726 10.110177 4.294383 3.584342 2.126943 5.572793 3.174119 6.624537 6.136579 1.106444 2.795355 7.940656 7.535392 8.314310 5.663431 0.000000 6.681219 9.287754 3.897523 2.341043 2.107566 4.958612 2.490450 6.229121 5.179977 1.099664 3.432569 7.425128 6.562762 7.542851 4.491597 1.798396 0.000000 6.656827 10.114142 4.294144 3.591767 2.126571 5.574737 3.177278 6.631429 6.134102 1.106473 2.788730 7.947596 7.534625 8.317779 5.656445 1.797680 1.798748 0.000000 4.757932 9.331535 3.469723 4.339911 2.122612 4.818312 3.244999 5.371500 5.898507 2.776923 1.106789 6.762522 7.189605 7.541219 5.894060 2.605395 3.766557 3.152088 0.000000 4.752080 9.306029 3.449020 4.333573 2.124172 4.795848 3.235521 5.353609 5.871210 2.791571 1.106992 6.742581 7.161783 7.516449 5.865556 3.184394 3.773398 2.614126 1.795499 0.000000 3.126109 7.848176 2.200335 3.900851 2.120267 3.445479 2.643258 3.796615 4.706947 3.439745 1.096994 5.195638 5.894645 6.078066 4.947030 3.779324 4.224345 3.782251 1.795863 1.795691 0.000000 2.901785 2.928417 4.554011 6.379668 6.810105 3.455022 5.897427 2.174417 3.935736 8.224561 6.739795 1.092569 3.451369 2.186645 5.026146 8.777849 8.382294 8.787237 7.359768 7.342872 5.753158 0.000000 5.719642 2.932854 4.683665 4.674441 6.513692 3.440301 5.148228 3.903504 2.174441 7.440298 7.344067 3.446440 1.093271 2.175789 2.515792 8.132389 7.004535 8.129286 8.055470 8.025674 6.852523 4.353293 0.000000 C9H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:10,11,13,9,12,14,8,6,7,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3;s3s4s5;s1s6;s6;s5;s5;s8;s9;s2s12s13;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0513921 0.2622337 0.2104588 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= 6105 NPrTT= 30209 LenC2= 5346 LenP2D= 17362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.52427670484 -1472.37796057265 0.146316132188 -1472.68046124872 -0.302500676065 -1472.64895574798 0.031505500736 -1472.77492389948 -0.125968151495 -1472.80537767649 -0.030453777015 -1472.80630403530 -0.000926358809 -1472.80658326717 -0.000279231864 -1472.80658874314 -0.000005475968 -1472.80685444587 -0.000265702739 -1472.80685419373 0.000000252147 -1472.80685465118 -0.000000457450 -1472.80685500775 -0.000000356569 -1472.80685505292 -0.000000045175 -1472.80685505877 -0.000000005844 -1472.80685505895 -0.000000000184 -1472.80685505896 -0.000000000011 -1472.80685505897 -0.000000000008 -1472.80685506 18 1.467629605141e+03 -5.570041453486e+03 1.582744331776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.50D-15 1.39D-09 XBig12= 3.49D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 8.72D+01 2.03D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 7.14D-01 1.44D-01. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 1.03D-03 5.13D-03. 55 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 2.59D-07 4.78D-05. 14 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 2.48D-11 4.73D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 4.48D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.191 13.612 136.229 0.105 -0.056 59.192 332.325 35.385 282.251 0.354 -0.036 87.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.600S Sat Dec 9 02:16:39 2017 -100.71663 -100.70965 -18.82818 -18.75866 -14.05539 -10.06260 -9.99845 -9.98389 -9.97814 -9.93919 -9.93868 -9.93808 -9.93164 -9.92712 -9.19544 -9.18864 -7.02150 -7.01451 -7.00741 -7.00691 -7.00058 -7.00029 -1.03011 -0.95323 -0.87981 -0.83101 -0.79753 -0.76095 -0.70230 -0.69176 -0.66996 -0.65100 -0.59421 -0.56316 -0.53056 -0.49494 -0.46069 -0.45261 -0.44778 -0.43345 -0.42176 -0.40573 -0.40356 -0.40107 -0.37138 -0.36977 -0.36829 -0.36777 -0.35965 -0.34434 -0.32727 -0.32437 -0.30612 -0.28015 -0.27627 -0.27456 -0.24095 -0.23995 -0.22687 -0.21257 -0.06182 -0.05742 -0.04344 -0.01392 -0.00522 0.04479 0.07214 0.08091 0.09170 0.09403 0.11385 0.13349 0.13664 0.14250 0.15589 0.15883 0.16218 0.16253 0.18313 0.19463 0.19990 0.21227 0.22323 0.23191 0.25550 0.26028 0.26834 0.27701 0.29084 0.30424 0.30556 0.32396 0.32585 0.33387 0.34260 0.34536 0.35874 0.36695 0.37467 0.37999 0.38798 0.39569 0.40864 0.41874 0.43056 0.43813 0.47798 0.49420 0.49628 0.50966 0.52946 0.57317 0.58759 0.59474 0.60592 0.62824 0.64225 0.66290 0.67547 0.67903 0.69336 0.72316 0.73519 0.74261 0.76958 0.79526 0.81508 0.84231 0.86457 0.89448 0.90360 0.91407 0.93465 0.96732 0.98778 0.99557 1.00751 1.05253 1.05415 1.09505 1.10124 1.10755 1.14648 1.17237 1.23133 1.24957 1.26512 1.34689 1.37561 1.42638 1.68518 1.71225 5.86158 5.87265 5.89662 5.90051 5.90424 5.92508 8.76991 8.85421 22.23165 22.35699 22.49045 22.51922 22.55531 22.56705 22.61404 22.66575 22.75289 31.47187 41.50863 41.53296 217.66414 217.76512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H -0.030889 -0.048908 -0.325585 -0.288736 -0.140435 0.516230 0.318632 -0.319550 -0.276183 -0.607620 -0.621306 -0.202114 -0.210995 -0.107105 0.318302 0.230218 0.277940 0.229717 0.226869 0.227569 0.292024 0.282202 0.259723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O N C C C C C C C C C -0.030889 -0.048908 -0.325585 -0.288736 -0.140435 0.516230 0.318632 -0.319550 0.042119 0.130256 0.125156 0.080088 0.048728 -0.107105 0.00000 1.48260189e+00 3.60779510e-01 1.88476969e-02 2.06190515e+02 1.36121480e+01 1.36229177e+02 1.04750758e-01 -5.64862068e-02 5.91921364e+01 -6.0225 0.0023 0.0030 0.0031 6.9320 8.8600 19.4304 34.3407 91.0201 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 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1.6152 3.1322 5.2169 3.2565 4.8520 1.1564 1.1765 2.7210 1.0472 1.0427 1.0438 1.1630 8.1653 7.8268 8.1988 1.0373 1.0372 1.1015 1.1020 1.0977 1.0960 1.0915 1.0936 1.0947 0.0011 0.0043 0.0056 0.0311 0.0244 0.0098 0.0433 0.0983 0.2971 0.1763 0.3018 0.1014 0.5231 0.3459 0.6287 0.3655 0.3785 0.7602 0.7064 0.7639 1.3478 1.8496 2.9395 1.3663 2.6439 3.2265 0.5472 2.6776 0.6037 0.7179 2.1655 2.8445 0.9158 1.4764 0.8672 1.7733 1.0426 1.0683 4.0021 1.4716 2.8847 5.6503 3.6022 5.4848 1.3848 1.4375 3.3997 1.3369 1.3433 1.3659 1.5378 11.8233 11.6770 13.5319 5.4024 5.4197 6.0211 6.0475 6.3316 6.4209 6.4707 6.5267 6.6215 3.9131 0.6884 0.5681 2.7687 2.1685 0.0126 0.4982 0.1891 0.4296 0.5541 0.1590 5.2450 0.0910 30.5867 1.9678 0.6430 7.4335 1.3367 11.0325 6.1818 3.9428 12.9583 18.1681 0.4689 34.0711 63.0593 50.4738 6.0964 22.3799 3.6358 13.9308 147.7617 17.4525 111.5681 0.0105 545.1753 0.8339 0.0248 331.6372 4.4851 9.3830 36.1930 177.4228 8.6594 30.5077 11.3895 336.6175 17.1119 1.3030 39.0735 31.5508 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