Gaussian 09 GINC-KIMIK2032 CBGUSER 000232803 EM64L-G09RevD.01 15-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 239.01449999999988 0 1 AuxInfo=1/0/N:14,12,13,15,8,11,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s1s8;s8;s11;s12;s2s13s14;s7;s5;s6;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5082.inp" -scrdir="/scratch/" chk=000232803.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 000232803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 2 0 0 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 12 12 13 13 14 14 11 15 9 10 7 10 17 9 10 18 8 9 16 11 12 13 14 19 15 20 15 21 1.722 1.7183 1.2017 1.2041 1.4936 1.4154 1.0161 1.4168 1.4438 1.017 1.5063 1.5551 1.1297 1.4059 1.4035 1.3952 1.3972 1.0942 1.3976 1.0926 1.3976 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 10 5 5 5 8 8 9 7 7 11 3 3 6 4 4 5 1 1 8 8 8 14 11 11 15 12 12 15 2 2 13 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 17 17 10 18 18 8 9 16 9 16 16 11 12 12 6 7 7 5 6 6 8 13 13 14 19 19 15 20 20 15 21 21 13 14 14 111.521 119.63 121.4695 112.443 124.685 122.7883 112.8481 102.911 108.5369 114.0964 110.0478 108.0201 119.5095 122.3035 118.1852 124.9425 128.9326 106.1239 127.9836 125.6548 106.2908 119.5456 118.202 122.2521 120.8395 120.3473 118.8082 117.8208 121.0849 121.0941 119.1757 120.3489 120.4751 118.9734 119.3002 121.7264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 9 9 16 16 5 5 8 8 16 16 7 7 12 12 7 7 11 11 1 1 8 8 8 8 19 19 11 11 20 20 12 12 21 21 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 16 8 9 16 4 6 4 6 3 7 3 7 4 5 4 5 11 12 11 12 11 12 3 6 3 6 3 6 1 13 1 13 14 19 14 19 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 13 -114.9898 8.4535 122.7592 35.4542 158.8975 -86.7969 174.6236 -8.3291 24.8031 -158.1496 -179.1111 0.5598 -2.3667 177.3041 -178.1643 4.6999 5.0201 -172.1157 -71.3436 109.153 171.6525 -7.851 50.0552 -129.4482 174.4122 -5.241 -62.9783 117.3685 59.7319 -119.9213 0.4612 -179.7223 179.985 -0.1985 179.6504 0.4761 0.1407 -179.0336 179.9205 -0.2402 0.1017 179.941 0.0081 -179.8034 179.1949 -0.6166 -179.9776 0.0559 0.1831 -179.7834 179.9237 -0.1099 -0.265 179.7014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 30712 LenC2= 5407 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00563 0.00676 0.01214 0.01291 0.01476 0.02042 0.02072 0.02088 0.02108 0.02120 0.02123 0.02127 0.02136 0.02605 0.04317 0.05653 0.05885 0.07072 0.14807 0.15631 0.15968 0.16001 0.16007 0.16078 0.18557 0.21287 0.22382 0.23883 0.24655 0.24934 0.24966 0.24991 0.25192 0.26572 0.28117 0.29971 0.30845 0.31709 0.32918 0.33567 0.34527 0.34592 0.34642 0.37252 0.40509 0.41781 0.42059 0.42400 0.44837 0.45207 0.45812 0.45986 0.46084 0.48714 0.94141 1.03384 RFO step: Lambda=-1.93269600D-06. 1 2 3 0.00167779 0.00000172 0.00000000 0.00002476 0.00002473 0.00002473 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.46670 3.43209 2.36760 2.36300 2.79163 2.62150 1.92508 2.63387 2.71852 1.92821 2.89090 2.94022 2.09639 2.67510 2.67829 2.65732 2.66679 2.06652 2.66208 2.06416 2.65938 2.06557 1.98645 2.15624 2.13737 1.98393 2.17281 2.12643 1.98796 1.77779 1.92222 2.00189 1.89271 1.87644 2.09926 2.14370 2.04020 2.21993 2.21769 1.84556 2.25623 2.19635 1.83060 2.08543 2.04467 2.15306 2.12275 2.08390 2.07622 2.04968 2.11499 2.11851 2.07519 2.10515 2.10282 2.07191 2.08582 2.12545 -2.19363 -0.02832 1.95889 1.03112 -3.08676 -1.09955 -3.11989 0.01977 -0.06044 3.07922 3.13001 -0.01602 -0.01713 3.12002 3.13855 -0.00120 0.00234 -3.13741 -1.23041 1.90374 3.01378 -0.13525 0.91643 -2.23260 -3.12072 0.02530 -0.96482 2.18121 1.14152 -1.99564 -0.00871 3.12643 3.13990 -0.00815 -3.12509 0.04412 0.00930 -3.10468 3.13781 -0.00466 0.00253 -3.13994 -0.00497 -3.13912 3.10912 -0.02503 3.14078 0.00228 0.00006 -3.13844 -3.13955 -0.00107 -0.00538 3.13309 0.00000 0.00002 0.00059 0.00048 -0.00013 -0.00018 -0.00011 -0.00034 -0.00022 -0.00003 0.00024 0.00006 0.00005 -0.00008 0.00005 -0.00005 0.00000 -0.00007 -0.00007 0.00003 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00005 -0.00006 0.00001 -0.00006 -0.00009 0.00001 0.00022 -0.00004 -0.00006 -0.00026 0.00032 -0.00007 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00011 0.00008 0.00003 0.00003 0.00000 -0.00003 0.00007 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00007 -0.00011 0.00007 -0.00003 -0.00011 0.00007 -0.00003 0.00001 -0.00007 0.00001 -0.00006 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00074 0.00085 0.00038 0.00038 -0.00001 -0.00005 -0.00004 -0.00007 -0.00006 -0.00003 0.00027 0.00017 -0.00009 -0.00023 0.00017 0.00000 0.00005 -0.00006 -0.00009 -0.00009 -0.00014 -0.00006 -0.00010 0.00041 -0.00034 -0.00019 0.00015 0.00002 -0.00014 -0.00006 -0.00047 0.00040 -0.00005 0.00031 -0.00028 0.00045 -0.00018 0.00002 -0.00023 0.00010 -0.00013 -0.00015 0.00022 -0.00045 0.00004 0.00041 0.00001 0.00012 -0.00013 -0.00047 0.00025 0.00023 -0.00019 0.00012 0.00007 -0.00020 -0.00022 0.00042 0.00244 0.00281 0.00295 -0.00253 -0.00215 -0.00201 -0.00122 -0.00218 0.00368 0.00273 0.00206 0.00121 0.00039 -0.00045 -0.00041 0.00050 0.00120 0.00211 -0.00120 -0.00195 -0.00132 -0.00207 -0.00194 -0.00269 -0.00312 -0.00229 -0.00310 -0.00227 -0.00269 -0.00186 0.00029 -0.00026 0.00099 0.00043 0.00044 0.00059 -0.00028 -0.00013 -0.00080 -0.00073 -0.00026 -0.00018 -0.00004 0.00003 -0.00018 -0.00011 0.00005 -0.00009 -0.00002 -0.00016 0.00009 0.00023 0.00002 0.00016 -0.00036 -0.00044 0.00028 0.00021 -0.00029 -0.00046 -0.00022 -0.00080 -0.00055 -0.00004 0.00031 -0.00012 0.00021 0.00009 -0.00011 -0.00015 -0.00005 -0.00004 -0.00009 0.00016 0.00016 0.00006 0.00009 -0.00004 -0.00015 0.00034 -0.00044 0.00010 -0.00006 -0.00014 0.00040 0.00056 -0.00010 -0.00068 -0.00030 0.00033 -0.00004 -0.00007 0.00019 -0.00012 -0.00001 0.00018 -0.00017 0.00015 0.00013 -0.00028 0.00012 -0.00018 0.00005 0.00058 -0.00036 -0.00022 0.00014 -0.00017 0.00003 0.00013 0.00039 -0.00052 -0.00068 -0.00012 -0.00081 0.00070 0.00126 0.00058 0.00019 0.00014 -0.00118 -0.00122 0.00005 0.00003 0.00143 0.00141 -0.00014 -0.00011 -0.00148 -0.00144 0.00243 0.00200 0.00225 0.00182 0.00282 0.00239 0.00003 0.00005 0.00017 0.00019 -0.00009 -0.00007 -0.00026 -0.00037 0.00015 0.00003 0.00016 0.00045 -0.00026 0.00003 0.00000 0.00038 0.00011 0.00049 0.00034 0.00025 0.00005 -0.00004 0.00031 -0.00003 -0.00007 -0.00041 -0.00053 -0.00019 -0.00044 -0.00010 0.00038 0.00041 0.00066 0.00059 -0.00031 -0.00052 -0.00027 -0.00085 -0.00060 -0.00007 0.00058 0.00006 0.00012 -0.00013 0.00005 -0.00014 0.00000 -0.00010 -0.00018 0.00006 0.00001 0.00000 0.00008 0.00052 -0.00033 0.00016 -0.00028 0.00012 -0.00018 -0.00022 -0.00007 0.00098 -0.00016 -0.00037 -0.00058 0.00079 -0.00021 -0.00002 -0.00001 0.00003 -0.00010 0.00006 0.00004 -0.00030 0.00018 0.00012 0.00013 -0.00006 -0.00008 0.00011 -0.00011 0.00001 -0.00005 -0.00005 0.00010 -0.00008 0.00018 -0.00010 0.00175 0.00269 0.00214 -0.00181 -0.00087 -0.00142 -0.00104 -0.00203 0.00252 0.00153 0.00210 0.00124 0.00182 0.00096 -0.00055 0.00039 -0.00027 0.00067 0.00122 0.00004 0.00093 -0.00024 0.00088 -0.00029 -0.00310 -0.00224 -0.00293 -0.00208 -0.00278 -0.00192 0.00004 -0.00064 0.00114 0.00047 0.00060 0.00103 -0.00054 -0.00011 -0.00080 -0.00035 -0.00014 0.00031 0.00030 0.00028 -0.00013 -0.00015 0.00036 -0.00012 -0.00009 -0.00057 -0.00044 0.00005 -0.00042 0.00006 3.46708 3.43251 2.36826 2.36359 2.79132 2.62098 1.92481 2.63301 2.71792 1.92813 2.89148 2.94028 2.09650 2.67497 2.67834 2.65717 2.66679 2.06642 2.66190 2.06422 2.65939 2.06556 1.98652 2.15676 2.13704 1.98409 2.17252 2.12656 1.98778 1.77757 1.92215 2.00287 1.89256 1.87608 2.09868 2.14449 2.03998 2.21990 2.21768 1.84559 2.25613 2.19641 1.83064 2.08513 2.04485 2.15319 2.12288 2.08383 2.07613 2.04979 2.11488 2.11852 2.07515 2.10510 2.10292 2.07183 2.08600 2.12535 -2.19188 -0.02563 1.96103 1.02930 -3.08763 -1.10097 -3.12094 0.01773 -0.05792 3.08075 3.13211 -0.01478 -0.01532 3.12098 3.13800 -0.00081 0.00206 -3.13674 -1.22920 1.90378 3.01471 -0.13550 0.91732 -2.23289 -3.12382 0.02306 -0.96775 2.17913 1.13874 -1.99756 -0.00867 3.12579 3.14103 -0.00769 -3.12449 0.04515 0.00876 -3.10479 3.13700 -0.00502 0.00239 -3.13963 -0.00468 -3.13884 3.10899 -0.02518 3.14113 0.00215 -0.00003 -3.13901 -3.13998 -0.00102 -0.00581 3.13315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000587 0.000106 0.008146 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858740e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 12 12 13 13 14 14 11 15 9 10 7 10 17 9 10 18 8 9 16 11 12 13 14 19 15 20 15 21 1.8345 1.8162 1.2529 1.2504 1.4773 1.3872 1.0187 1.3938 1.4386 1.0204 1.5298 1.5559 1.1094 1.4156 1.4173 1.4062 1.4112 1.0936 1.4087 1.0923 1.4073 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 10 9 9 10 5 5 5 8 8 9 7 7 11 3 3 6 4 4 5 1 1 8 8 8 14 11 11 15 12 12 15 2 2 13 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 17 17 10 18 18 8 9 16 9 16 16 11 12 12 6 7 7 5 6 6 8 13 13 14 19 19 15 20 20 15 21 21 13 14 14 113.8149 123.5435 122.4625 113.6709 124.4926 121.8357 113.9017 101.86 110.1349 114.7001 108.4446 107.5124 120.2789 122.8252 116.8946 127.1923 127.0644 105.7427 129.2725 125.8418 104.8856 119.4865 117.151 123.3615 121.6246 119.3985 118.9584 117.438 121.1801 121.3819 118.8998 120.6161 120.4827 118.7117 119.5087 121.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 9 9 16 16 5 5 8 8 16 16 7 7 12 12 7 7 11 11 1 1 8 8 8 8 19 19 11 11 20 20 12 12 21 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 16 8 9 16 4 6 4 6 3 7 3 7 4 5 4 5 11 12 11 12 11 12 3 6 3 6 3 6 1 13 1 13 14 19 14 19 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 -125.6857 -1.6228 112.2361 59.0786 -176.8584 -62.9995 -178.7568 1.1326 -3.463 176.4264 179.3361 -0.9181 -0.9817 178.764 179.8256 -0.0688 0.134 -179.7604 -70.4976 109.0761 172.6769 -7.7495 52.5078 -127.9185 -178.8041 1.4497 -55.2799 124.974 65.4043 -114.3419 -0.4989 179.1312 179.9029 -0.4671 -179.0545 2.5277 0.5327 -177.8851 179.783 -0.2672 0.145 -179.9053 -0.2849 -179.8586 178.1397 -1.434 179.9532 0.1304 0.0035 -179.8193 -179.8827 -0.0613 -0.3085 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 0 239.01449999999988 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-0.04626 -0.05634 -0.59963 0.00968 0.55982 -0.04192 -0.13893 -0.52046 0.43148 -0.82011 -0.50834 0.76669 -0.01389 0.25668 0.36347 0.22186 -0.13676 0.09987 1.97164 0.19941 -1.89232 0.84455 0.56316 -0.46363 0.29570 0.89771 -0.25883 0.44482 -0.33134 0.13441 -1.08658 0.01193 -0.47504 -0.31004 -0.01432 -0.12918 -0.87823 -0.16466 0.39347 0.49179 2.23044 0.01464 2.34802 0.11771 -0.36548 0.10268 -0.36010 0.15297 -0.01235 0.82371 0.62140 -1.14198 0.99150 -0.25053 -0.57929 -0.66179 -0.05352 -0.04312 0.23250 0.38081 0.22868 0.21947 0.01931 -0.41785 -0.12259 -1.89783 -0.90870 -1.83731 -0.35120 -0.44516 -1.05606 -1.26681 -1.77458 -2.10910 -0.14551 -0.79993 2.93861 0.57773 -0.03174 -0.18960 -0.00810 -0.01502 0.06942 0.04768 -0.06658 0.00526 -0.23184 0.11294 -0.06657 -0.00503 0.01217 -0.12363 -0.09612 -0.08137 -0.01181 -0.00374 0.07352 -0.00739 -0.00390 -0.00266 -0.00602 -0.04667 0.02497 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97462 1.00927 1.08986 0.92621 1.80237 1.79022 1.79635 0.22671 0.22791 0.22752 0.92537 0.76872 0.84564 0.91047 0.67843 0.81034 0.74382 1.22404 0.97441 1.00986 1.08956 0.92434 1.78526 1.80077 1.80289 0.22809 0.22717 0.22716 0.70830 0.90182 0.92697 0.55925 0.89778 0.95118 1.13244 0.85920 0.97460 0.83332 1.22940 1.10311 1.08062 0.40291 0.36698 0.18152 1.13244 0.85925 0.97507 0.81845 1.12127 1.10547 1.19014 0.31713 0.34730 0.31472 1.15921 0.83113 0.82654 0.72846 1.00256 1.13379 0.95875 0.22790 0.35843 0.14144 1.15920 0.83109 0.83172 0.71640 1.03206 1.10707 0.97147 0.26031 0.39904 0.11855 1.17430 0.81402 0.72529 0.68970 0.87439 0.95432 0.78836 0.02527 0.26315 0.01308 1.17430 0.81392 0.75370 0.32828 0.88417 0.87823 0.85775 -0.17350 -0.12096 0.00126 1.17450 0.81396 0.79215 0.23388 0.83525 0.77295 0.89442 0.12527 0.14344 0.07521 1.17446 0.81445 0.79367 0.11840 0.85152 0.80771 0.85273 0.13308 0.14107 0.13732 1.17434 0.81382 0.74594 0.67953 0.95000 0.80947 0.84666 0.10436 0.06648 0.15607 1.17436 0.81397 0.75467 0.56662 0.93019 0.85713 0.83770 0.09945 0.12893 0.18422 1.17432 0.81401 0.74944 0.50985 0.91381 0.86958 0.85681 0.07674 0.07768 0.17001 1.17434 0.81405 0.75185 0.51545 0.90593 0.88663 0.84126 0.00079 0.18097 0.15808 1.17438 0.81397 0.75592 0.61280 0.81600 0.89625 0.88714 -0.04103 0.07958 0.15160 0.49722 0.21389 0.48863 0.17230 0.48330 0.16456 0.51285 0.22443 0.50788 0.21069 0.51137 0.22528 1.7888 -0.0104 -0.1363 1.7940 -106.7823 -97.0785 -108.3541 -0.3386 8.3552 6.7231 -2.7107 6.9932 -4.2825 -0.3386 8.3552 6.7231 -94.3705 -8.4420 -35.7049 -34.1740 8.2322 -58.7974 -2.0351 -1.9345 -31.5624 -7.8960 -4069.4341 -814.6777 -920.5466 178.9883 188.9534 138.0952 -151.6914 -49.2563 -139.2143 -797.5613 -886.4774 -272.1345 18.6659 -5.1849 35.2080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01449999999988 AuxInfo=1/0/N:14,12,13,15,8,11,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s1s8;s8;s11;s12;s2s13s14;s7;s5;s6;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541737 0.000000 5.435659 7.129131 0.000000 5.526330 8.834220 4.718371 0.000000 3.299974 6.892103 3.579949 2.384147 0.000000 5.286714 7.917985 2.371396 2.395781 2.240371 0.000000 3.102222 6.179956 2.518001 3.616857 1.477266 2.353765 0.000000 2.815284 4.650779 3.170561 4.701481 2.520691 3.534208 1.529797 0.000000 4.650582 7.004609 1.252879 3.563668 2.355400 1.393783 1.555899 2.598139 0.000000 4.682758 7.902139 3.578781 1.250444 1.387237 1.438580 2.400355 3.563496 2.371106 0.000000 1.834499 4.080527 4.504749 5.502361 3.208373 4.759595 2.555000 1.415603 3.910766 4.486760 0.000000 4.116354 4.102875 3.138090 5.378104 3.561507 3.927264 2.588363 1.417291 2.961824 4.273442 2.414077 0.000000 2.774374 2.782302 5.512632 6.694994 4.508140 5.962542 3.871763 2.484081 5.079465 5.728490 1.406192 2.831441 0.000000 4.632484 2.792276 4.437667 6.587882 4.764644 5.304458 3.886512 2.469356 4.370622 5.555349 2.798293 1.411206 2.460291 0.000000 4.083585 1.816186 5.453929 7.145028 5.127123 6.159234 4.363878 2.834594 5.233255 6.153820 2.405705 2.427240 1.408713 1.407281 0.000000 2.856797 6.608294 2.869407 4.243994 2.131023 3.038437 1.109359 2.155187 2.165705 3.090131 2.787031 3.329260 4.141068 4.524869 4.825336 0.000000 2.828434 6.912709 4.543280 2.728286 1.018709 3.219252 2.209799 2.920988 3.345239 2.116423 3.159910 4.096112 4.402457 5.122822 5.226395 2.620896 0.000000 6.305883 8.708250 2.733532 2.712978 3.211998 1.020362 3.346366 4.466277 2.143482 2.158521 5.740503 4.672216 6.900810 6.020381 6.989521 3.973176 4.151941 0.000000 4.987851 4.955838 2.488296 5.232165 3.767868 3.476725 2.803616 2.173983 2.558593 4.141265 3.411268 1.093558 3.924612 2.163738 3.414439 3.615036 4.501979 4.039938 0.000000 2.894255 2.925525 6.524302 7.429378 5.245543 6.896579 4.736917 3.470526 6.051445 6.532454 2.181964 3.923730 1.092307 3.452973 2.186362 4.870782 4.962813 7.862300 5.016870 0.000000 5.725442 2.926862 4.871765 7.270591 5.643171 5.881128 4.767807 3.458539 4.987577 6.274482 3.891321 2.181152 3.447771 1.093051 2.176193 5.450040 6.073767 6.469145 2.497517 4.353629 0.000000 0.8007258 0.2637449 0.2251034 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= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 30712 LenC2= 5374 LenP2D= 17889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1525.38107179093 -1525.19989821679 0.181173574139 -1525.60446348183 -0.404565265036 -1525.67919739371 -0.074733911880 -1525.71349523676 -0.034297843058 -1525.71983192900 -0.006336692234 -1525.72054298880 -0.000711059804 -1525.72057582995 -0.000032841152 -1525.72058398804 -0.000008158086 -1525.72050941708 0.000074570961 -1525.72050925183 0.000000165245 -1525.72050956008 -0.000000308252 -1525.72050973490 -0.000000174814 -1525.72050976528 -0.000000030378 -1525.72050976720 -0.000000001922 -1525.72050976733 -0.000000000132 -1525.72050976736 -0.000000000032 -1525.72050976736 0.000000000005 -1525.72050977 18 1.521189523730e+03 -5.902084349245e+03 1.704080841305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03766882e-01 -4.07404936e-03 -5.36389620e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.010570885 0.039602559 0.027789642 0.044070833 -0.015722982 0.001669842 0.013277246 0.004934875 -0.075649907 -0.042055292 -0.029399418 0.048340943 -0.004789664 -0.012824710 -0.020019004 0.018208382 0.012915700 0.009933090 -0.013100807 0.015619679 0.003187908 -0.002781477 0.001043916 -0.004761982 -0.022105551 -0.008546387 0.071959567 0.038887683 0.031887250 -0.041527309 0.009454981 -0.024999157 -0.017617841 -0.004390623 -0.005267169 -0.004869298 0.003706405 0.001996697 0.002928302 -0.000633611 -0.007405839 -0.005336743 -0.024157763 0.008518049 -0.001124712 0.000533552 -0.012778348 -0.000057322 -0.003090659 0.001572544 0.005838264 -0.001747027 -0.001618097 -0.000719422 0.000108463 0.001115997 0.000047941 0.000162867 0.000133866 0.000228742 0.001012949 -0.000779024 -0.000240703 0.075649907 0.021549401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1525.74068270766 -1525.74083737219 -0.000154664529 -1525.74082332687 0.000014045325 -1525.74083952287 -0.000016196000 -1525.74080185217 0.000037670694 -1525.74080174699 0.000000105188 -1525.74080200367 -0.000000256688 -1525.74080211377 -0.000000110094 -1525.74080216708 -0.000000053307 -1525.74080216798 -0.000000000906 -1525.74080216809 -0.000000000107 -1525.74080216810 -0.000000000008 -1525.74080216812 -0.000000000019 -1525.74080217 13 1.520405310890e+03 -5.859274429412e+03 1.683145720265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V -100.738388 -100.725676 -18.780324 -18.764538 -14.069806 -14.054501 -10.059112 -10.047110 -10.003541 -9.998234 -9.997042 -9.966636 -9.955170 -9.948677 -9.947204 -9.217358 -9.204646 -7.042940 -7.030580 -7.029498 -7.029130 -7.016637 -7.016174 -1.007016 -0.982288 -0.918765 -0.858496 -0.844362 -0.816443 -0.781223 -0.733815 -0.708847 -0.672841 -0.620749 -0.599673 -0.585652 -0.562481 -0.504071 -0.494050 -0.480224 -0.477807 -0.447762 -0.442209 -0.426245 -0.418885 -0.402018 -0.395011 -0.388408 -0.379981 -0.370690 -0.364027 -0.355523 -0.337611 -0.306035 -0.303865 -0.289954 -0.268456 -0.260405 -0.258458 -0.250316 -0.244560 -0.234610 -0.083564 -0.080802 -0.075987 -0.060596 -0.019241 -0.009576 0.035701 0.052126 0.069232 0.076538 0.094669 0.106392 0.114858 0.121520 0.132302 0.145374 0.153699 0.186016 0.190904 0.205831 0.207770 0.219062 0.233620 0.252210 0.259796 0.263766 0.290595 0.294683 0.298459 0.305630 0.316520 0.323903 0.326530 0.337313 0.343225 0.352987 0.354573 0.369173 0.384711 0.390203 0.394612 0.403917 0.415130 0.433826 0.436605 0.465723 0.475763 0.487387 0.494092 0.506948 0.524445 0.544180 0.554194 0.577615 0.584587 0.605041 0.615755 0.621747 0.651097 0.661712 0.675125 0.684764 0.712891 0.739595 0.741789 0.761991 0.771916 0.778150 0.786973 0.799560 0.828176 0.852675 0.862064 0.881457 0.885670 0.906752 0.941010 0.960233 0.974619 0.981096 0.983141 1.050448 1.087773 1.141315 1.169205 1.210246 1.239812 1.277209 1.350233 1.405539 1.443931 1.623165 1.681976 5.850792 5.860749 5.877206 5.885301 5.887846 5.916517 8.763280 8.841068 22.230668 22.349446 22.439818 22.474612 22.539545 22.585523 22.636517 22.658949 22.744539 31.407616 31.468350 41.514448 41.528472 217.659574 217.753614 137.016836 137.016875 29.117001 29.117611 22.043565 22.045304 15.959610 15.956485 15.955419 15.956491 15.957106 15.954652 15.953752 15.954285 15.954508 21.398220 21.398144 20.479501 20.478902 20.497369 20.497434 20.497676 20.497832 2.245636 2.621776 2.272264 1.906961 2.027256 2.557216 2.383812 1.978997 1.939315 2.012409 1.544200 1.818520 1.649049 1.762866 1.478957 1.363178 1.392915 1.589645 1.825702 1.514444 1.646477 1.562088 1.558229 2.273260 1.596052 2.114796 1.660890 1.858049 1.597106 1.834887 2.180854 2.044589 2.410791 2.136960 1.747308 2.169022 1.868731 1.954907 2.397964 1.839104 1.657578 1.891022 2.688209 2.757801 2.372073 1.705036 1.685874 1.538681 1.545633 1.471133 1.713025 1.587605 1.571766 1.838202 1.397340 1.725071 1.596411 1.580274 1.820814 1.429127 1.767174 1.779622 1.401624 1.374121 1.603750 1.590897 1.950326 1.613715 1.613096 1.918964 1.823153 1.619927 1.932373 1.685348 2.260980 2.014420 2.280865 2.101215 1.865705 1.724079 2.021681 1.846876 2.507971 2.003180 3.203293 2.077122 2.393469 2.275292 2.896364 2.803177 2.156001 2.254454 3.143247 2.139545 2.236316 2.496687 3.193848 2.525395 2.981142 3.129353 2.677496 2.593796 2.778742 2.724184 2.631490 2.616400 2.586504 2.863128 2.923148 2.675280 2.842129 2.719611 2.820069 2.854199 2.991924 3.017012 3.050117 2.934264 3.010842 2.971472 3.251267 3.488366 3.019396 3.342303 2.931506 3.004960 2.952760 3.515244 2.982681 3.734258 5.109010 5.169154 16.517945 16.515339 16.559560 16.563284 16.545434 16.515091 34.842718 34.902102 57.407898 57.397540 57.403321 57.407033 57.406545 57.402408 57.389406 57.396616 57.384017 80.073311 80.077551 105.846540 105.843087 561.894617 562.003464 1.520405310890D+03 PT1142.400S 2017-12-15T08:06:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N C C C C C C C C C H H H H H H 0.022127 0.017327 -0.164105 -0.181226 -0.368208 -0.426921 -0.321886 0.602857 0.138972 0.175600 -0.346675 -0.347235 -0.212253 -0.229364 -0.146608 0.288892 0.339071 0.352133 0.262718 0.281433 0.263351 0.00000 -14.05450 -10.05911 -10.04711 -10.00354 -9.99823 -9.99704 -9.96664 -9.95517 -9.94868 -9.94720 -9.21736 -9.20465 -7.04294 -7.03058 -7.02950 -7.02913 -7.01664 -7.01617 -1.00702 -0.98229 -0.91876 -0.85850 -0.84436 -0.81644 -0.78122 -0.73382 -0.70885 -0.67284 -0.62075 -0.59967 -0.58565 -0.56248 -0.50407 -0.49405 -0.48022 -0.47781 -0.44776 -0.44221 -0.42624 -0.41888 -0.40202 -0.39501 -0.38841 -0.37998 -0.37069 -0.36403 -0.35552 -0.33761 -0.30604 -0.30386 -0.28995 -0.26846 -0.26040 -0.25846 -0.25032 -0.24456 -0.23461 -0.08356 -0.08080 -0.07599 -0.06060 -0.01924 -0.00958 0.03570 0.05213 0.06923 0.07654 0.09467 0.10639 0.11486 0.12152 0.13230 0.14537 0.15370 0.18602 0.19090 0.20583 0.20777 0.21906 0.23362 0.25221 0.25980 0.26377 0.29059 0.29468 0.29846 0.30563 0.31652 0.32390 0.32653 0.33731 0.34323 0.35299 0.35457 0.36917 0.38471 0.39020 0.39461 0.40392 0.41513 0.43383 0.43661 0.46572 0.47576 0.48739 0.49409 0.50695 0.52445 0.54418 0.55419 0.57761 0.58459 0.60504 0.61575 0.62175 0.65110 0.66171 0.67512 0.68476 0.71289 0.73960 0.74179 0.76199 0.77192 0.77815 0.78697 0.79956 0.82818 0.85268 0.86206 0.88146 0.88567 0.90675 0.94101 0.96023 0.97462 0.98110 0.98314 1.05045 1.08777 1.14132 1.16921 1.21025 1.23981 1.27721 1.35023 1.40554 1.44393 1.62317 1.68198 5.85079 5.86075 5.87721 5.88530 5.88785 5.91652 8.76328 8.84107 22.23067 22.34945 22.43982 22.47461 22.53955 22.58552 22.63652 22.65895 22.74454 31.40762 31.46835 41.51445 41.52847 217.65957 217.75361 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|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|V|V -100.73839 -100.72568 -18.78032 -18.76454 -14.06981 -14.05450 -10.05911 -10.04711 -10.00354 -9.99823 -9.99704 -9.96664 -9.95517 -9.94868 -9.94720 -9.21736 -9.20465 -7.04294 -7.03058 -7.02950 -7.02913 -7.01664 -7.01617 -1.00702 -0.98229 -0.91876 -0.85850 -0.84436 -0.81644 -0.78122 -0.73382 -0.70885 -0.67284 -0.62075 -0.59967 -0.58565 -0.56248 -0.50407 -0.49405 -0.48022 -0.47781 -0.44776 -0.44221 -0.42624 -0.41888 -0.40202 -0.39501 -0.38841 -0.37998 -0.37069 -0.36403 -0.35552 -0.33761 -0.30604 -0.30386 -0.28995 -0.26846 -0.26040 -0.25846 -0.25032 -0.24456 -0.23461 -0.08356 -0.08080 -0.07599 -0.06060 -0.01924 -0.00958 0.03570 0.05213 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97488 1.00978 1.09005 0.93169 1.80175 1.79020 1.79540 0.22717 0.22844 0.22803 0.91240 0.76167 0.82806 0.93330 0.73315 0.82938 0.74384 1.22401 0.97473 1.01020 1.09108 0.92768 1.78357 1.80086 1.80294 0.22873 0.22753 0.22745 0.68017 0.89851 0.92408 0.58931 0.92466 0.96841 1.13254 0.85913 0.97757 0.85832 1.24187 1.08842 1.04228 0.42122 0.38068 0.20664 1.13253 0.85917 0.97828 0.84169 1.11584 1.08972 1.17307 0.32155 0.37443 0.33533 1.15911 0.83124 0.82030 0.70587 1.00575 1.14458 0.97579 0.20584 0.36513 0.16587 1.15918 0.83109 0.83274 0.71161 1.03044 1.11310 0.97584 0.22179 0.40878 0.11280 1.17430 0.81403 0.72821 0.67349 0.87269 0.96133 0.78666 0.03864 0.24345 0.01368 1.17435 0.81395 0.75442 0.35814 0.87809 0.86512 0.85376 -0.17353 -0.09928 -0.02896 1.17453 0.81404 0.79035 0.24898 0.83594 0.76342 0.88344 0.12372 0.15095 0.06964 1.17449 0.81447 0.79394 0.11621 0.85234 0.80197 0.84204 0.12731 0.14949 0.13895 1.17450 0.81382 0.74386 0.72060 0.93388 0.77800 0.81924 0.07655 0.08866 0.13837 1.17439 0.81399 0.75528 0.57699 0.92506 0.84342 0.84253 0.09851 0.13979 0.18384 1.17435 0.81404 0.75216 0.52020 0.90936 0.86123 0.85829 0.06914 0.08773 0.16908 1.17437 0.81408 0.75355 0.52442 0.89880 0.87884 0.84259 0.00129 0.18127 0.15469 1.17451 0.81398 0.75193 0.65168 0.77498 0.87833 0.87980 -0.02964 0.07671 0.12801 0.50444 0.19729 0.48239 0.16531 0.48128 0.16166 0.51067 0.22112 0.50623 0.20727 0.50972 0.22476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N C C C C C C C C C H H H H H H -0.043181 -0.027755 -0.208665 -0.221627 -0.379484 -0.397360 -0.306476 0.603925 0.144990 0.188775 -0.287480 -0.353786 -0.215573 -0.223890 -0.100293 0.298270 0.352301 0.357058 0.268215 0.286507 0.265527 0.00000 5.21154427e-01 1.28780907e-01 -6.54459025e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3246 0.3273 -0.1663 1.3746 -109.2497 -96.8460 -109.3007 -1.2297 8.0708 7.0247 -4.1176 8.2861 -4.1686 -1.2297 8.0708 7.0247 -96.6646 -7.8358 -38.1716 -40.4725 11.1628 -63.9996 -2.8689 0.5082 -30.8972 -7.8507 -4448.1630 -795.2635 -969.1254 200.8622 255.0760 151.3478 -177.5599 -24.9351 -164.7766 -832.2852 -948.1821 -271.1578 12.7958 -5.9421 32.7936 0 -1525.7408022 5.968E-9 1.858E-4 -3.0613054,6.1605262,-3.0992208,-0.9142497,6.0004763,5.2227042 C01 [X(C9H6Cl2N2O2)] 0.5211544 0.1287809 -0.0654459 @ -0.000058147 -0.000014241 -0.000005695 0.000019695 0.000005242 0.000027945 0.000019794 0.000043569 -0.000596367 -0.000341792 -0.000097045 0.000324225 -0.000049843 0.000106123 -0.000051442 0.000215950 0.000226515 0.000074172 -0.000110190 -0.000094442 0.000130757 0.000144940 -0.000020494 -0.000046942 -0.000437076 -0.000137064 0.000743120 0.000516929 0.000072684 -0.000515287 0.000044104 0.000010910 0.000030035 0.000097399 -0.000071282 0.000046855 -0.000116149 -0.000096881 -0.000135315 -0.000038815 0.000012721 0.000019024 0.000065658 0.000036067 0.000035773 -0.000017781 0.000045732 -0.000026552 -0.000071973 -0.000058810 -0.000081125 0.000053362 -0.000012708 -0.000027566 0.000060345 0.000026523 0.000027546 0.000007714 0.000015267 0.000033205 -0.000004123 0.000001614 -0.000006367 239.01449999999988 AuxInfo=1/0/N:14,12,13,15,8,11,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s1s8;s8;s11;s12;s2s13s14;s7;s5;s6;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232803 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.01449999999988 0 1 AuxInfo=1/0/N:14,12,13,15,8,11,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s1s8;s8;s11;s12;s2s13s14;s7;s5;s6;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5579.inp" -scrdir="/scratch/" chk=000232803-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 000232803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 2 0 0 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 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| 0.000786 0.000187 0.050493 0.021251 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.996780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.9825842526 178 408 178 62 62 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 21 21 21 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 0 239.01449999999988 AuxInfo=1/0/N:14,12,13,15,8,11,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s1s8;s8;s11;s12;s2s13s14;s7;s5;s6;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541737 0.000000 5.435659 7.129131 0.000000 5.526330 8.834221 4.718371 0.000000 3.299974 6.892103 3.579949 2.384148 0.000000 5.286714 7.917985 2.371397 2.395781 2.240371 0.000000 3.102222 6.179957 2.518001 3.616858 1.477266 2.353765 0.000000 2.815283 4.650779 3.170561 4.701481 2.520691 3.534209 1.529797 0.000000 4.650582 7.004609 1.252880 3.563669 2.355400 1.393783 1.555900 2.598139 0.000000 4.682758 7.902139 3.578781 1.250445 1.387238 1.438579 2.400355 3.563496 2.371105 0.000000 1.834499 4.080527 4.504749 5.502362 3.208372 4.759595 2.555000 1.415602 3.910766 4.486760 0.000000 4.116353 4.102875 3.138090 5.378105 3.561507 3.927265 2.588364 1.417291 2.961824 4.273441 2.414076 0.000000 2.774374 2.782302 5.512632 6.694995 4.508140 5.962542 3.871763 2.484081 5.079465 5.728489 1.406192 2.831441 0.000000 4.632483 2.792277 4.437666 6.587882 4.764644 5.304458 3.886512 2.469356 4.370621 5.555348 2.798293 1.411205 2.460291 0.000000 4.083584 1.816187 5.453928 7.145029 5.127122 6.159235 4.363878 2.834594 5.233255 6.153819 2.405705 2.427239 1.408713 1.407281 0.000000 2.856797 6.608294 2.869407 4.243994 2.131022 3.038436 1.109358 2.155187 2.165705 3.090131 2.787031 3.329261 4.141068 4.524869 4.825336 0.000000 2.828434 6.912709 4.543280 2.728286 1.018708 3.219251 2.209798 2.920987 3.345238 2.116423 3.159910 4.096111 4.402457 5.122821 5.226395 2.620895 0.000000 6.305883 8.708251 2.733533 2.712977 3.211999 1.020362 3.346366 4.466278 2.143482 2.158521 5.740503 4.672216 6.900811 6.020381 6.989522 3.973175 4.151941 0.000000 4.987851 4.955839 2.488296 5.232166 3.767868 3.476725 2.803617 2.173984 2.558593 4.141264 3.411268 1.093559 3.924613 2.163738 3.414439 3.615036 4.501979 4.039938 0.000000 2.894254 2.925525 6.524301 7.429378 5.245542 6.896579 4.736917 3.470526 6.051444 6.532453 2.181964 3.923729 1.092306 3.452973 2.186362 4.870782 4.962812 7.862299 5.016870 0.000000 5.725442 2.926863 4.871765 7.270591 5.643171 5.881128 4.767807 3.458540 4.987577 6.274481 3.891321 2.181151 3.447772 1.093051 2.176194 5.450040 6.073766 6.469145 2.497517 4.353630 0.000000 C9H6Cl2N2O2 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 0 239.01449999999988 AuxInfo=1/0/N:14,12,13,15,8,11,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s1s8;s8;s11;s12;s2s13s14;s7;s5;s6;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8007259 0.2637448 0.2251034 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= 30712 LenC2= 5374 LenP2D= 17889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1525.40872076462 -1524.77351926817 0.635201496443 -1525.31987110343 -0.546351835254 -1525.72273659530 -0.402865491870 -1525.72385094302 -0.001114347724 -1525.73986396296 -0.016013019942 -1525.74057365546 -0.000709692500 -1525.74071647406 -0.000142818599 -1525.74073318686 -0.000016712796 -1525.74073819964 -0.000005012784 -1525.74079044264 -0.000052242999 -1525.74079060555 -0.000000162905 -1525.74079057500 0.000000030548 -1525.74079078577 -0.000000210777 -1525.74079081571 -0.000000029935 -1525.74079081693 -0.000000001218 -1525.74079081701 -0.000000000086 -1525.74079081704 -0.000000000028 -1525.74079081705 -0.000000000004 -1525.74079082 19 1.520405386175e+03 -5.859274684238e+03 1.683145922994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780465. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 3.14D+02 6.90D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 7.76D+01 1.27D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 5.33D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 8.28D-04 3.04D-03. 60 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 2.73D-07 4.64D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 3.58D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 7.47D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.144 -7.241 132.930 -3.315 1.845 79.934 311.652 -19.810 273.927 -14.914 10.791 150.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.100S 2017-12-15T08:11:04.000+01:00 -100.73837 -100.72569 -18.78032 -18.76454 -14.06980 -14.05451 -10.05911 -10.04710 -10.00354 -9.99823 -9.99704 -9.96663 -9.95517 -9.94868 -9.94720 -9.21734 -9.20466 -7.04292 -7.03059 -7.02948 -7.02911 -7.01665 -7.01619 -1.00702 -0.98229 -0.91877 -0.85849 -0.84436 -0.81644 -0.78122 -0.73381 -0.70885 -0.67284 -0.62075 -0.59967 -0.58565 -0.56248 -0.50407 -0.49405 -0.48022 -0.47780 -0.44776 -0.44221 -0.42624 -0.41888 -0.40202 -0.39501 -0.38841 -0.37998 -0.37069 -0.36403 -0.35552 -0.33761 -0.30603 -0.30386 -0.28996 -0.26845 -0.26041 -0.25846 -0.25032 -0.24456 -0.23461 -0.08357 -0.08080 -0.07598 -0.06059 -0.01924 -0.00958 0.03571 0.05213 0.06924 0.07655 0.09468 0.10640 0.11487 0.12153 0.13229 0.14538 0.15371 0.18606 0.19091 0.20582 0.20776 0.21909 0.23363 0.25225 0.25981 0.26382 0.29058 0.29469 0.29847 0.30568 0.31651 0.32389 0.32654 0.33731 0.34326 0.35298 0.35456 0.36917 0.38471 0.39025 0.39462 0.40391 0.41514 0.43385 0.43662 0.46573 0.47575 0.48739 0.49407 0.50696 0.52446 0.54421 0.55420 0.57763 0.58456 0.60504 0.61578 0.62175 0.65109 0.66172 0.67512 0.68478 0.71289 0.73959 0.74176 0.76201 0.77193 0.77818 0.78697 0.79957 0.82817 0.85269 0.86208 0.88149 0.88570 0.90677 0.94102 0.96025 0.97461 0.98111 0.98314 1.05047 1.08778 1.14130 1.16922 1.21026 1.23982 1.27720 1.35024 1.40552 1.44393 1.62319 1.68197 5.85078 5.86077 5.87721 5.88532 5.88786 5.91658 8.76328 8.84108 22.23067 22.34944 22.43983 22.47462 22.53954 22.58553 22.63652 22.65895 22.74454 31.40762 31.46835 41.51444 41.52847 217.65957 217.75363 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 Cl Cl O O N N C C C C C C C C C H H H H H H -0.043166 -0.027742 -0.208699 -0.221660 -0.379581 -0.397493 -0.306413 0.603919 0.145064 0.188922 -0.287360 -0.353913 -0.215562 -0.223834 -0.100340 0.298200 0.352312 0.357057 0.268276 0.286505 0.265506 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 15 Cl Cl O O N N C C C C C C C C C -0.043166 -0.027742 -0.208699 -0.221660 -0.027269 -0.040436 -0.008213 0.603919 0.145064 0.188922 -0.287360 -0.085637 0.070943 0.041672 -0.100340 0.00000 5.06917707e-01 7.47945832e-02 -1.72640806e-01 1.82143758e+02 -7.24070099e+00 1.32930152e+02 -3.31477755e+00 1.84505307e+00 7.99344641e+01 -3.0086 -2.0383 -0.0017 0.0006 0.0022 3.4119 30.7590 43.8688 93.0269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6321 43.8029 93.0198 121.0352 159.8193 164.6938 169.9453 210.7254 225.5945 311.1923 368.2585 368.8840 411.9994 436.9335 457.9821 505.1567 540.6425 545.3181 601.7232 611.7158 654.2307 663.9441 687.7447 709.9757 726.9886 751.8815 810.6961 849.4284 865.4411 913.1705 955.4709 961.4761 1020.2508 1066.1743 1087.4892 1146.1214 1169.8067 1200.0115 1231.9335 1269.5595 1283.8073 1311.1827 1328.1784 1353.1174 1372.1379 1380.8515 1460.9538 1568.0208 1594.6729 1682.4974 1729.6286 2978.8693 3164.0324 3182.5475 3185.9642 3589.7152 3600.7191 10.5810 8.7070 7.0264 10.2779 7.9704 6.7589 19.9310 10.7145 11.0314 7.6397 8.4382 12.8969 5.2710 4.6372 5.3498 1.4170 2.4499 4.8444 11.7465 3.6621 5.5874 1.4581 5.4906 6.4207 5.1432 6.5898 2.0075 2.6010 1.4081 4.9277 2.5057 1.5681 3.9003 2.6675 2.5407 1.4914 2.2802 2.1269 2.5419 1.5560 1.3905 1.6459 3.8532 2.2856 3.0540 3.7876 2.5700 7.7575 7.2411 8.6906 9.6275 1.0818 1.0890 1.0963 1.0946 1.0802 1.0807 0.0058 0.0098 0.0358 0.0887 0.1199 0.1080 0.3392 0.2803 0.3308 0.4359 0.6742 1.0340 0.5272 0.5216 0.6611 0.2130 0.4219 0.8488 2.5058 0.8074 1.4090 0.3787 1.5301 1.9069 1.6016 2.1949 0.7774 1.1057 0.6214 2.4210 1.3478 0.8541 2.3920 1.7865 1.7703 1.1542 1.8384 1.8045 2.2729 1.4777 1.3503 1.6671 4.0048 2.4656 3.3878 4.2551 3.2320 11.2376 10.8492 14.4947 16.9695 5.6561 6.4236 6.5425 6.5460 8.2014 8.2556 0.9418 0.7029 0.1277 1.9771 2.1912 1.1845 0.3308 0.3979 1.6681 3.3038 8.9360 21.3051 9.2881 3.3667 12.2820 46.0950 69.9210 12.3318 17.0003 10.9195 12.3138 96.8452 20.7398 7.5759 68.9156 68.3618 36.1129 21.1777 20.9877 7.7512 18.8351 4.8011 30.1327 24.1923 29.0798 8.9737 79.2544 12.5301 111.2542 17.8231 34.5573 24.4944 138.4056 10.1847 16.0903 13.8190 96.0433 27.3092 60.3087 524.6407 456.3277 8.6593 0.0757 0.6366 1.2882 91.0267 49.2618 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.08 -0.02 0.26 0.06 0.04 -0.09 0.03 -0.24 0.25 -0.10 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