Gaussian 09 GINC-KIMIK2020 CBGUSER 000147710 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.97449999999992 0 1 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31248.inp" -scrdir="/scratch/" chk=000147710.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 6 7 8 8 9 10 12 13 13 13 9 11 8 10 12 7 7 10 9 12 11 11 13 14 15 16 1.699 1.699 1.3589 1.3589 1.2632 1.266 1.2659 1.3973 1.3755 1.4243 1.4153 1.3755 1.5402 1.0933 1.0929 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 5 5 6 3 3 9 1 1 8 3 3 7 2 2 9 4 4 8 12 12 12 14 14 15 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 6 10 10 9 12 12 8 11 11 7 11 11 9 10 10 8 13 13 14 15 16 15 16 16 106.6194 120.2385 119.8741 119.8873 110.5668 117.5406 131.8925 127.337 126.5398 106.1232 115.1228 110.5623 134.3148 126.5645 127.3072 106.1283 122.6208 116.1423 121.2369 109.3642 109.229 109.787 110.132 108.8785 109.438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 5 5 6 6 3 3 12 12 3 3 9 9 1 1 8 8 3 3 7 7 4 4 4 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 12 7 11 3 11 3 11 1 11 1 11 4 13 4 13 2 10 2 10 2 9 2 9 14 15 16 14 15 16 0.0083 -179.9316 -179.9112 -0.0052 179.8783 0.0013 -0.1463 179.9767 -179.9402 -0.008 -0.0118 179.9203 -120.068 59.9428 60.0076 -119.9815 -0.0928 179.9374 179.9744 0.0046 -179.9691 0.0004 -0.0881 179.8814 -129.7275 109.6775 -10.3261 50.2623 -70.3327 169.6637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21601 LenC2= 3784 LenP2D= 12660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.31D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00534 0.01167 0.01852 0.02039 0.02102 0.02193 0.02243 0.02456 0.03309 0.06795 0.07124 0.10079 0.14754 0.16038 0.16385 0.19129 0.23993 0.24961 0.25000 0.25003 0.25019 0.25086 0.25146 0.25852 0.27449 0.28783 0.31303 0.34472 0.34494 0.34502 0.35904 0.38241 0.42486 0.44215 0.46179 0.47029 0.50914 0.52128 0.77066 0.77399 0.79592 RFO step: Lambda=-1.61697759D-07. 1 2 3 0.00194703 0.00000264 0.00000000 0.00000216 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 3.33607 3.32864 2.67934 2.63050 2.38656 2.44549 2.43853 2.72684 2.64438 2.80554 2.72089 2.63734 2.86659 2.08919 2.08879 2.07850 1.86854 2.19548 2.03076 2.05695 1.89147 2.04702 2.34470 2.22281 2.17654 1.88384 2.03805 1.92778 2.31736 2.17949 2.25055 1.85315 2.08323 2.15991 2.04005 1.93447 1.93623 1.90291 1.85853 1.91485 1.91656 0.00023 -3.13989 -3.13931 -0.00001 -3.13592 0.00860 0.00631 -3.13235 3.14093 -0.00035 -0.00250 3.13941 3.14109 -0.00043 0.00146 -3.14007 -0.00019 -3.14096 3.14110 0.00033 -3.14092 -0.00020 -0.00211 3.13861 -2.09678 2.12550 0.01275 1.04475 -1.01616 -3.12892 0.00000 0.00002 -0.00015 0.00000 0.00001 -0.00005 0.00001 -0.00008 0.00005 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00006 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00015 0.00021 -0.00019 0.00005 0.00003 0.00005 0.00009 0.00006 0.00010 -0.00009 -0.00006 0.00004 -0.00019 0.00002 0.00005 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00004 0.00005 -0.00009 0.00005 -0.00002 -0.00003 0.00008 -0.00001 -0.00007 -0.00010 0.00011 -0.00001 -0.00006 0.00013 -0.00007 0.00003 0.00010 0.00017 -0.00022 0.00002 -0.00011 0.00001 -0.00072 -0.00033 0.00020 -0.00035 -0.00102 -0.00006 -0.00072 0.00030 -0.00020 0.00121 0.00071 -0.00050 -0.00105 -0.00148 -0.00203 -0.00046 -0.00017 0.00003 0.00032 -0.00001 -0.00032 0.00062 0.00032 -0.00047 -0.00027 -0.00032 0.00011 0.00030 0.00026 -0.00015 -0.00004 -0.00050 -0.00009 0.00009 -0.00009 0.00003 -0.00024 0.00014 -0.00019 -0.00005 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00011 0.00016 -0.00007 -0.00009 0.00011 0.00022 -0.00033 0.00013 0.00005 -0.00018 0.00006 -0.00010 0.00005 0.00003 -0.00009 0.00006 0.00003 -0.00023 0.00020 0.00012 0.00000 -0.00006 0.00001 0.00001 -0.00007 -0.00001 -0.00118 -0.00125 -0.00070 -0.00119 -0.00189 -0.00173 -0.00243 0.00031 0.00069 0.00176 0.00214 0.00032 0.00091 -0.00123 -0.00064 0.00011 -0.00072 -0.00026 -0.00109 0.00022 0.00110 0.00089 0.00177 -0.00122 -0.00131 -0.00118 -0.00184 -0.00193 -0.00180 0.00000 0.00017 -0.00070 -0.00004 0.00012 -0.00004 0.00013 -0.00018 0.00025 -0.00028 -0.00011 0.00006 -0.00020 0.00005 0.00007 -0.00002 0.00012 0.00021 -0.00009 -0.00013 0.00015 0.00027 -0.00042 0.00017 0.00004 -0.00021 0.00014 -0.00012 -0.00002 -0.00007 0.00002 0.00005 -0.00003 -0.00010 0.00013 0.00015 0.00010 0.00011 -0.00021 0.00003 -0.00018 0.00000 -0.00191 -0.00157 -0.00050 -0.00154 -0.00291 -0.00179 -0.00315 0.00061 0.00048 0.00297 0.00285 -0.00018 -0.00014 -0.00271 -0.00267 -0.00035 -0.00089 -0.00023 -0.00077 0.00021 0.00079 0.00152 0.00209 -0.00169 -0.00158 -0.00149 -0.00173 -0.00162 -0.00154 3.33607 3.32881 2.67864 2.63046 2.38668 2.44545 2.43866 2.72666 2.64462 2.80526 2.72078 2.63739 2.86640 2.08925 2.08886 2.07848 1.86866 2.19569 2.03067 2.05682 1.89162 2.04729 2.34428 2.22298 2.17657 1.88364 2.03818 1.92766 2.31734 2.17941 2.25057 1.85320 2.08320 2.15981 2.04018 1.93462 1.93632 1.90302 1.85831 1.91488 1.91638 0.00023 3.14139 -3.14089 -0.00052 -3.13747 0.00569 0.00453 -3.13550 3.14154 0.00013 0.00048 -3.14093 3.14091 -0.00058 -0.00125 3.14045 -0.00054 3.14134 3.14087 -0.00044 -3.14070 0.00059 -0.00060 3.14070 -2.09847 2.12392 0.01125 1.04301 -1.01779 -3.13045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000028 0.009559 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.705898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 6 7 8 8 9 10 12 13 13 13 9 11 8 10 12 7 7 10 9 12 11 11 13 14 15 16 1.7654 1.7614 1.4178 1.392 1.2629 1.2941 1.2904 1.443 1.3993 1.4846 1.4398 1.3956 1.5169 1.1056 1.1053 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 5 5 6 3 3 9 1 1 8 3 3 7 2 2 9 4 4 8 12 12 12 14 14 15 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 6 10 10 9 12 12 8 11 11 7 11 11 9 10 10 8 13 13 14 15 16 15 16 16 107.0593 125.7916 116.354 117.8544 108.3733 117.2854 134.3412 127.3574 124.7064 107.9363 116.7715 110.4536 132.7747 124.8754 128.947 106.1775 119.3602 123.7536 116.8862 110.837 110.9376 109.0287 106.4857 109.713 109.811 -DE/DX = 0.0|-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 = 0.0|-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 10 10 8 8 5 5 6 6 3 3 12 12 3 3 9 9 1 1 8 8 3 3 7 7 4 4 4 8 8 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 9 12 7 11 3 11 3 11 1 11 1 11 4 13 4 13 2 10 2 10 2 9 2 9 14 15 16 14 15 0.013 180.0977 -179.8694 -0.0009 -179.6751 0.4926 0.3618 -179.4704 179.9622 -0.0199 -0.1431 -180.1252 179.9712 -0.0249 0.0836 180.0875 -0.0109 180.0363 179.9718 0.0191 -179.9613 -0.0112 -0.1212 179.8289 -120.1364 121.7822 0.7303 59.8596 -58.2218 -DE/DX = 0.0|-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 = 0.0|-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 0 220.97449999999992 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 3.438961 0.000000 3.898052 3.897753 0.000000 3.583644 5.913518 3.367608 0.000000 5.772938 3.157688 3.493543 6.691283 0.000000 6.156292 4.655419 2.608379 5.844743 2.195314 0.000000 5.246416 3.399639 2.326184 5.619013 1.265990 1.265903 0.000000 2.759243 3.886748 1.358937 2.358787 4.485262 3.949585 3.474197 0.000000 1.699046 2.784652 2.247641 3.199023 4.307828 4.465975 3.619461 1.375465 0.000000 3.886822 2.758889 1.358856 4.426028 2.305939 2.306018 1.397286 2.179336 2.230834 0.000000 2.784420 1.698972 2.247574 4.397961 2.990978 3.642533 2.555379 2.230701 1.415257 1.375538 0.000000 3.369533 5.260068 2.380147 1.263181 5.802062 4.908117 4.693726 1.424267 2.556690 3.516893 3.640230 0.000000 4.528343 6.308198 3.118728 2.383712 6.497079 5.300543 5.327912 2.583741 3.741463 4.347099 4.683474 1.540156 0.000000 4.398914 6.114440 3.370932 3.145250 6.466413 5.473599 5.388041 2.813743 3.716167 4.398048 4.607523 2.164253 1.093291 0.000000 5.311175 6.600494 2.993511 3.028838 6.252590 4.750350 5.025128 2.943575 4.243546 4.289131 4.932282 2.162216 1.092879 1.792249 0.000000 5.069743 7.233868 4.127905 2.476745 7.558838 6.320515 6.381297 3.467486 4.554985 5.375526 5.630703 2.169753 1.093421 1.778889 1.784741 0.000000 0.8002193 0.5125125 0.3264950 -18.80096 -14.24083 -10.05931 -10.03747 -10.03365 -10.03109 -10.02484 -9.92470 -9.24698 -9.24564 -7.07333 -7.07189 -7.05883 -7.05726 -7.05708 -7.05639 -1.16489 -1.13024 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0.05401 0.07239 0.05477 0.11319 0.09001 -0.01544 0.13005 0.07226 0.08803 -0.18037 0.08670 1.12500 -0.18548 0.51468 0.60203 0.41212 0.19564 -0.06009 -0.02598 0.10407 -0.14905 -0.00215 0.00145 0.00047 0.00451 0.00241 0.00172 -0.00140 0.00443 -0.00083 0.01444 -0.00238 -0.00170 0.00965 -0.01238 -0.00032 -0.00031 -0.00562 0.00281 0.00576 -0.00042 0.00087 -0.00014 0.00002 0.00001 -0.00053 -0.00001 -0.00003 0.00045 0.00004 0.00100 -0.00116 0.00096 0.00075 0.00112 0.00324 0.00064 0.00037 0.00002 0.00016 0.00000 -0.00003 -0.00021 0.00012 0.00172 0.00560 -0.01018 -0.00048 -0.01153 -0.00089 -0.00213 0.00913 -0.00279 0.00985 0.00142 -0.01657 0.02074 0.00378 0.01329 0.01483 -0.00856 -0.01305 0.00244 0.01367 -0.01039 0.02063 0.07123 -0.01430 -0.15588 -0.01422 0.01548 0.00614 -0.01259 -0.01841 -0.00894 -0.00724 -0.02673 0.00199 -0.01040 0.00249 0.04999 -0.08836 -0.02708 -0.08915 -0.00985 -0.23484 -0.45103 -0.27641 0.13654 1.10191 -1.34355 1.25370 -0.04820 -0.36757 0.07679 -0.34357 0.59696 0.11886 -0.27886 -0.52038 0.22344 0.11426 0.09395 0.07452 0.16920 0.26963 -0.36540 -0.26254 -0.39394 0.14520 -0.70343 -0.38514 0.82661 -0.53587 -0.21534 -0.25484 0.60362 0.14967 -0.10029 0.25305 0.03482 0.11323 -0.30777 -0.25057 -0.02369 0.07905 -0.02876 0.41590 0.08277 0.08372 -0.03377 -0.02639 0.37142 0.06472 0.41834 -0.36592 -0.86555 0.23305 -0.66738 -0.81916 -0.17351 0.29514 0.48706 -2.14447 0.46164 -0.97467 -0.75468 -0.21124 -0.06569 0.08312 0.06621 -0.35813 0.43021 0.00327 0.00761 0.01527 -0.02086 0.00398 -0.01594 -0.00154 -0.04596 -0.01455 -0.07164 -0.02474 -0.01679 -0.08410 0.12718 -0.01751 -0.00129 0.03129 -0.01610 -0.04036 0.00234 -0.00976 -0.00329 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97508 1.00844 1.10403 0.90673 1.79697 1.78831 1.80279 0.22690 0.22769 0.22690 0.86020 0.74915 0.92856 0.77221 0.62113 0.92522 0.74385 1.22398 0.97527 1.00816 1.10832 0.90263 1.79557 1.79016 1.80205 0.22690 0.22747 0.22700 0.84388 0.77351 0.91851 0.73103 0.64291 0.91555 1.13233 0.85924 0.96360 0.86408 1.00344 1.21966 1.23072 0.14352 0.32263 0.42242 1.13261 0.85906 0.98493 0.87659 1.17156 1.08999 1.08096 0.31268 0.36995 0.28776 1.13273 0.85882 0.99000 0.93054 0.98708 1.26516 1.04930 0.23353 0.37686 0.36335 1.13273 0.85882 0.99063 0.93046 1.37701 0.87832 1.04506 0.43720 0.17050 0.36148 1.15948 0.83057 0.89205 0.58573 0.99666 0.97918 1.00529 0.12544 0.07852 0.30503 1.17424 0.81386 0.77497 0.26744 0.86109 0.86592 0.87898 -0.15569 -0.08528 0.20341 1.17420 0.81398 0.73690 0.64114 0.89123 0.87634 0.88761 0.00081 -0.01266 0.24893 1.17413 0.81407 0.77178 0.14494 0.76521 0.87998 0.96286 -0.04180 -0.00931 0.16961 1.17422 0.81403 0.74121 0.60000 0.89807 0.88008 0.86718 -0.02091 0.05084 0.24362 1.17456 0.81386 0.79268 0.34785 0.87026 0.78930 0.82925 0.09146 0.14108 0.05516 1.17420 0.81428 0.73209 0.70225 0.94494 0.90286 0.89463 0.22525 0.17527 0.16463 0.50874 0.25202 0.50557 0.23195 0.50629 0.22218 -2.7382 -1.5331 -2.3494 3.9202 -102.9358 -87.3990 -85.4228 -8.4664 7.3025 -1.7239 -11.0166 4.5202 6.4964 -8.4664 7.3025 -1.7239 -24.4645 75.8418 9.4655 -16.8547 22.6891 -21.6752 9.5304 33.8009 1.1687 3.5862 -2485.9728 -1445.0962 -169.8809 -32.3031 62.5272 -16.0090 -4.8923 -8.3170 -1.7371 -598.6900 -407.6419 -274.9996 -16.7381 -4.5624 14.0915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.97449999999992 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 3.452170 0.000000 4.008426 4.010862 0.000000 3.271762 5.917200 3.627226 0.000000 5.801660 3.152537 3.572756 6.956978 0.000000 6.292394 4.773207 2.674853 6.277628 2.300681 0.000000 5.368971 3.496650 2.414409 5.965576 1.294099 1.290415 0.000000 2.841242 3.998885 1.417844 2.374376 4.584434 4.072738 3.609823 0.000000 1.765373 2.841852 2.284560 3.083498 4.323619 4.543195 3.697787 1.399343 0.000000 3.977911 2.853243 1.391999 4.633833 2.326971 2.342512 1.442983 2.259628 2.267286 0.000000 2.843265 1.761439 2.289795 4.433723 2.968335 3.694687 2.601006 2.296135 1.439831 1.395618 0.000000 3.524775 5.432793 2.478779 1.262915 5.964342 5.073365 4.879634 1.484630 2.658261 3.647948 3.769566 0.000000 5.018882 6.507651 2.822119 2.454573 6.356576 4.926167 5.123664 2.557753 3.931190 4.204248 4.757543 1.516936 0.000000 5.437103 6.568883 2.772583 3.175150 6.110088 4.540794 4.862026 2.848071 4.199443 4.111382 4.829827 2.171735 1.105554 0.000000 5.435549 6.555756 2.751441 3.184536 6.089355 4.509860 4.837783 2.837747 4.191158 4.091708 4.815945 2.172838 1.105338 1.771321 0.000000 5.609954 7.471728 3.910529 2.577305 7.455393 5.991693 6.223272 3.474886 4.776743 5.283398 5.744550 2.144491 1.099894 1.803427 1.804335 0.000000 0.7608294 0.5136085 0.3072106 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= 146 146 146 146 146 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 4278 NPrTT= 21601 LenC2= 3771 LenP2D= 12547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.45D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1504.82031330765 -1504.11223183629 0.708081471366 -1504.62032927343 -0.508097437139 -1503.10940441945 1.510924853973 -1505.05850252260 -1.949098103149 -1504.78470106734 0.273801455257 -1505.08434430093 -0.299643233585 -1505.16524917770 -0.080904876771 -1505.16786011844 -0.002610940741 -1505.16989979909 -0.002039680649 -1505.16999482809 -0.000095029001 -1505.17000638006 -0.000011551972 -1505.17000728240 -0.000000902339 -1505.17002379996 -0.000016517556 -1505.17002335662 0.000000443340 -1505.17002358947 -0.000000232848 -1505.17002357924 0.000000010222 -1505.17002404434 -0.000000465099 -1505.17002406595 -0.000000021606 -1505.17002406611 -0.000000000160 -1505.17002406614 -0.000000000035 -1505.17002406611 0.000000000029 -1505.17002407 22 1.501256728727e+03 -5.537866789469e+03 1.540692713128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 939524096 MDV= 871823373 LenX= 871823373 LenY= 871799828 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07730984e+00 -6.03166062e-01 -9.24317073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 8 7 6 6 6 6 6 6 1 1 1 -0.020513613 -0.030915993 -0.001863092 0.019314771 -0.028150177 -0.001893129 -0.001019879 0.029844126 -0.003743063 0.005869051 -0.014459835 0.008236314 0.025965401 -0.037256881 -0.002634136 -0.017642284 0.038685227 0.002198509 0.019018918 0.010838925 0.001700946 -0.001759327 -0.015876080 0.000103267 0.008189618 0.011723168 0.004015574 0.008581960 -0.002183072 0.000039384 0.002840047 0.005304327 -0.000163091 -0.066863989 0.035304146 -0.002973143 0.012524211 -0.011980612 0.005264034 0.003837836 0.001560565 -0.009123132 0.005066404 0.007811143 -0.003345256 -0.003409125 -0.000248978 0.004180013 0.066863989 0.017678942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.20090051421 -1505.20092704043 -0.000026526220 -1505.20092592501 0.000001115418 -1505.20092742250 -0.000001497489 -1505.20092730719 0.000000115316 -1505.20092748377 -0.000000176586 -1505.20092748908 -0.000000005306 -1505.20092748948 -0.000000000404 -1505.20092748952 -0.000000000040 -1505.20092748953 -0.000000000004 -1505.20092749 10 1.500269163135e+03 -5.501075264779e+03 1.523114324459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 939524096 MDV= 871823373 LenX= 871823373 LenY= 871799828 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= 11628 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 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 -100.765777 -100.759618 -18.907232 -18.827646 -18.827111 -18.793997 -14.247065 -10.068538 -10.041011 -10.037260 -10.034253 -10.033268 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74386 1.22396 0.97545 1.00855 1.10779 0.91022 1.79903 1.78613 1.80156 0.22685 0.22822 0.22724 0.88470 0.71655 0.90986 0.82284 0.61714 0.91620 0.74387 1.22396 0.97555 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0.20837 0.50093 0.24190 0.50109 0.24164 0.50407 0.23536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O O O N C C C C C C H H H 0.093860 0.107623 -0.204514 -0.180430 -0.180240 -0.175570 0.042374 0.324569 -0.191825 0.369204 -0.197200 0.155805 -0.738655 0.257162 0.257265 0.260574 0.00000 -6.28753897e-01 -1.08036945e-01 7.01019483e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5981 -0.2746 0.0018 1.6216 -105.7902 -86.7771 -84.0458 -11.8327 2.3573 0.2216 -13.5858 5.4273 8.1586 -11.8327 2.3573 0.2216 11.7301 96.6337 2.2537 -14.4100 46.7629 2.2505 3.2713 40.5734 7.4761 6.4766 -2633.4085 -1557.6871 -172.8981 -114.6699 -26.5191 -37.9811 165.2532 -41.5294 167.1435 -620.7567 -398.5499 -290.8921 47.0766 0.1675 -1.5812 0 -1505.2009275 7.271E-9 5.39E-5 -10.1007399,4.0350279,6.065712,-8.7972959,1.752619,0.1647385 C01 [X(C6H3Cl2N1O4)] -0.6287539 -0.1080369 0.000701 @ 0.000013619 -0.000007467 -0.000015571 0.000019424 -0.000001363 0.000009172 -0.000110727 -0.000107368 0.000048256 -0.000010481 -0.000016572 -0.000014235 -0.000054013 0.000015727 -0.000005527 -0.000025979 0.000007319 -0.000048683 0.000003805 -0.000044193 0.000038705 0.000161075 0.000155728 -0.000139101 0.000000300 -0.000071352 0.000028148 0.000087259 0.000046952 0.000024327 -0.000050745 0.000039784 -0.000007176 -0.000009245 0.000018669 0.000092638 -0.000024667 -0.000043065 -0.000014840 0.000004097 0.000008981 -0.000006127 -0.000007201 0.000003366 0.000006757 0.000003478 -0.000005144 0.000003258 220.97449999999992 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000147710 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H3Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.97449999999992 0 1 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24304.inp" -scrdir="/scratch/" chk=000147710-Freq.chk nprocshared=8 mem=21GB #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 000147710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000050 0.024394 0.007732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.4908699708 152 348 152 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.97449999999992 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 3.452170 0.000000 4.008426 4.010862 0.000000 3.271763 5.917201 3.627226 0.000000 5.801659 3.152536 3.572756 6.956978 0.000000 6.292394 4.773207 2.674853 6.277627 2.300682 0.000000 5.368971 3.496650 2.414408 5.965576 1.294099 1.290415 0.000000 2.841243 3.998886 1.417845 2.374376 4.584434 4.072738 3.609823 0.000000 1.765372 2.841852 2.284561 3.083498 4.323619 4.543196 3.697788 1.399344 0.000000 3.977910 2.853243 1.391998 4.633832 2.326971 2.342513 1.442984 2.259628 2.267287 0.000000 2.843265 1.761439 2.289794 4.433723 2.968335 3.694687 2.601006 2.296136 1.439832 1.395617 0.000000 3.524775 5.432793 2.478779 1.262915 5.964341 5.073364 4.879634 1.484629 2.658261 3.647948 3.769566 0.000000 5.018882 6.507651 2.822120 2.454572 6.356576 4.926166 5.123663 2.557752 3.931190 4.204247 4.757543 1.516936 0.000000 5.437103 6.568883 2.772583 3.175149 6.110088 4.540794 4.862026 2.848070 4.199443 4.111381 4.829827 2.171735 1.105554 0.000000 5.435549 6.555756 2.751442 3.184535 6.089355 4.509860 4.837783 2.837747 4.191158 4.091708 4.815945 2.172838 1.105338 1.771320 0.000000 5.609954 7.471728 3.910530 2.577305 7.455393 5.991693 6.223273 3.474885 4.776743 5.283398 5.744551 2.144491 1.099894 1.803427 1.804334 0.000000 C6H3Cl2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.97449999999992 AuxInfo=1/0/N:13,12,9,11,8,10,1,2,7,4,5,6,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:16ClClOO1O1O1NC3C3C3C3C3CHHH/rB:;;;;;s5s6;s3;s1s8;s3s7;s2s9s10;s4s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; 0.7608294 0.5136086 0.3072106 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= 4278 NPrTT= 21601 LenC2= 3771 LenP2D= 12547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.45D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1504.82572248462 -1504.03246726472 0.793255219892 -1504.64195918214 -0.609491917416 -1502.97000901135 1.671950170793 -1505.09861591939 -2.128606908047 -1504.83622555398 0.262390365411 -1505.09909079190 -0.262865237914 -1505.19655171667 -0.097460924777 -1505.19925754142 -0.002705824743 -1505.20066755124 -0.001410009827 -1505.20074699534 -0.000079444096 -1505.20074962414 -0.000002628798 -1505.20075138743 -0.000001763291 -1505.20093098375 -0.000179596319 -1505.20093017888 0.000000804866 -1505.20093091744 -0.000000738557 -1505.20093105291 -0.000000135473 -1505.20093117716 -0.000000124250 -1505.20093118368 -0.000000006521 -1505.20093118402 -0.000000000341 -1505.20093118406 -0.000000000031 -1505.20093118405 0.000000000002 -1505.20093118 22 1.500269170283e+03 -5.501075234751e+03 1.523114263314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491984. IVT= 90266 IEndB= 90266 NGot= 2818572288 MDV= 2750871017 LenX= 2750871017 LenY= 2750847472 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406862. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.05D-14 1.96D-09 XBig12= 5.84D+02 1.94D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.05D-14 1.96D-09 XBig12= 4.72D+02 6.34D+00. 48 vectors produced by pass 2 Test12= 1.05D-14 1.96D-09 XBig12= 2.51D+00 2.72D-01. 48 vectors produced by pass 3 Test12= 1.05D-14 1.96D-09 XBig12= 5.34D-03 9.55D-03. 46 vectors produced by pass 4 Test12= 1.05D-14 1.96D-09 XBig12= 2.67D-06 2.59D-04. 20 vectors produced by pass 5 Test12= 1.05D-14 1.96D-09 XBig12= 4.99D-10 3.59D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.96D-09 XBig12= 8.64D-14 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.827 -2.155 139.651 0.052 0.044 44.188 359.100 -3.604 345.011 0.451 0.522 64.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.600S 2017-07-23T18:36:55.000+02:00 -100.76578 -100.75961 -18.90723 -18.82765 -18.82711 -18.79400 -14.24707 -10.06854 -10.04101 -10.03726 -10.03426 -10.03327 -9.92482 -9.24431 -9.23818 -7.07121 -7.06500 -7.05621 -7.05475 -7.05005 -7.04874 -1.14348 -1.09945 -0.98966 -0.98378 -0.87860 -0.84036 -0.79735 -0.77053 -0.72795 -0.68103 -0.60591 -0.58001 -0.55060 -0.51716 -0.51355 -0.47734 -0.46648 -0.46494 -0.44860 -0.44620 -0.41869 -0.40342 -0.39971 -0.38157 -0.37285 -0.35686 -0.34150 -0.32338 -0.31536 -0.29177 -0.28324 -0.28179 -0.27340 -0.26467 -0.24073 -0.17445 -0.12543 -0.08182 -0.05224 -0.03414 -0.01274 0.01541 0.05917 0.07419 0.08259 0.10904 0.13045 0.14486 0.15791 0.16301 0.19563 0.20162 0.20974 0.21374 0.21841 0.23954 0.24469 0.27101 0.27317 0.28374 0.30130 0.31359 0.31455 0.36445 0.37953 0.38127 0.38675 0.40729 0.41374 0.43191 0.47242 0.48220 0.50575 0.52165 0.52700 0.54403 0.56050 0.60529 0.61639 0.62832 0.64089 0.65339 0.65826 0.67659 0.69486 0.69761 0.73430 0.74397 0.74732 0.77148 0.81046 0.83254 0.83751 0.84831 0.86336 0.90782 0.93177 0.96224 1.01018 1.03582 1.06523 1.10297 1.12558 1.18152 1.26096 1.32972 1.54732 1.61711 1.67252 1.71447 5.81496 5.81864 5.83877 5.83951 5.86285 5.89558 8.80840 8.88343 22.22123 22.39318 22.48089 22.55012 22.59363 22.66538 31.31108 41.42214 41.44194 41.49434 41.52397 217.71990 217.80589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O O O N C C C C C C H H H 0.093795 0.107593 -0.204492 -0.180410 -0.180231 -0.175570 0.042347 0.324412 -0.191720 0.369271 -0.197165 0.155788 -0.738605 0.257150 0.257265 0.260571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O O O N C C C C C C 0.093795 0.107593 -0.204492 -0.180410 -0.180231 -0.175570 0.042347 0.324412 -0.191720 0.369271 -0.197165 0.155788 0.036382 0.00000 -6.29265947e-01 1.04848576e-01 3.07346939e-03 1.58826932e+02 -2.15534863e+00 1.39650772e+02 5.24378274e-02 4.40252566e-02 4.41881014e+01 -0.0013 0.0020 0.0024 1.7064 5.7186 6.1271 48.3893 53.2475 74.9453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.3874 53.2380 74.9447 88.8654 107.3555 117.6038 157.3357 167.0329 285.8000 288.6518 304.6220 321.5188 338.9589 379.0027 508.3073 523.6751 571.4334 601.4239 622.4662 655.3417 683.5607 696.6070 759.9848 919.8245 991.0221 1024.6731 1024.7674 1092.4956 1154.6471 1214.3289 1244.5081 1334.3945 1364.1341 1378.8524 1437.2185 1447.1006 1485.9300 1529.5100 1601.9674 2994.8005 3077.7103 3136.6877 6.6859 3.7330 9.6068 1.2782 10.3043 6.3956 18.2423 28.0094 4.5395 10.4218 13.4868 14.7838 22.0403 10.8591 5.3326 4.4379 13.9181 7.2234 10.3439 6.6486 6.7912 12.6026 13.0418 4.5168 2.8371 2.5756 3.3282 6.0961 13.6512 8.2485 7.6154 12.1828 13.8791 1.2268 1.1085 1.0469 9.4712 11.1990 8.6422 1.0374 1.0960 1.1008 0.0092 0.0062 0.0318 0.0059 0.0700 0.0521 0.2661 0.4604 0.2185 0.5116 0.7374 0.9004 1.4920 0.9190 0.8118 0.7170 2.6777 1.5394 2.3614 1.6824 1.8696 3.6032 4.4381 2.2516 1.6417 1.5933 2.0592 4.2869 10.7230 7.1663 6.9492 12.7810 15.2169 1.3742 1.3491 1.2916 12.3212 15.4360 13.0672 5.4817 6.1167 6.3812 1.7172 6.3012 0.0252 0.0695 1.1360 5.1946 0.2131 0.0948 1.9339 0.3376 0.2414 0.1325 0.6486 4.2562 16.0244 4.5380 6.2282 3.2308 2.3045 17.6341 0.0620 0.9422 24.6521 66.6196 23.4874 17.3218 23.3454 1.7281 42.6300 409.2516 116.9172 5.7247 134.9277 59.1372 29.3841 22.6953 122.6722 34.9052 94.6430 0.4644 4.9088 9.5732 17 17 8 8 8 8 7 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 -0.43 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.27 -0.20 0.18 0.47 0.20 -0.18 0.48 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.22 0.32 -0.22 -0.50 -0.31 0.21 -0.51 0.00 0.00 0.07 0.00 0.00 0.30 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.16 -0.39 0.03 0.06 0.37 -0.03 0.07 0.00 0.00 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