Gaussian 09 GINC-KIMIK2132 CBGUSER 000039236 EM64L-G09RevD.01 8-May-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 237.01849999999985 0 1 AuxInfo=1/0/N:14,15,10,9,12,13,6,11,8,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20ClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s6;s6;s1s7;s8s11;s2s9;s10;s13s14;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4313.inp" -scrdir="/scratch/" chk=000039236.chk nprocshared=8 mem=31GB #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 000039236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 14 15 11 13 7 8 6 7 8 9 10 11 12 13 16 14 17 12 18 15 15 19 20 1.6902 1.7211 1.2199 1.2205 1.4324 1.3834 1.3827 1.3948 1.395 1.47 1.4714 1.3948 1.0863 1.3948 1.0855 1.3272 1.0772 1.3949 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 3 3 5 4 4 5 6 6 13 6 6 14 1 1 7 8 8 11 2 2 9 10 10 15 13 13 14 5 5 5 6 6 6 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 7 8 8 9 10 10 5 11 11 5 12 12 13 16 16 14 17 17 7 12 12 11 18 18 9 15 15 15 19 19 14 20 20 125.0713 125.0499 109.8788 120.0546 119.9502 119.9952 131.3859 122.6616 105.9165 131.6145 121.3009 107.049 120.0046 121.1656 118.8064 120.0062 122.0096 117.9597 123.1153 127.3023 109.5786 107.5705 124.4099 128.016 120.0275 119.9763 119.9962 119.9951 120.0207 119.9829 120.0026 120.8119 119.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 3 3 5 5 4 4 5 5 6 6 16 16 6 6 17 17 1 1 7 7 2 2 9 9 10 10 19 19 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 9 10 9 10 3 11 3 11 4 12 4 12 13 16 13 16 14 17 14 17 1 12 1 12 11 18 11 18 2 15 2 15 15 19 15 19 8 18 8 18 14 20 14 20 13 20 13 20 -150.0522 30.0118 29.9317 -150.0043 2.4566 -179.7357 -177.5294 0.2783 2.429 -179.7802 -177.585 0.2058 -179.9378 1.8415 -0.0018 -178.2225 179.9351 1.7733 -0.0009 -178.1628 -2.0123 177.3286 179.9414 -0.7177 177.4047 -1.9541 -0.6624 179.9788 179.9973 0.0016 -1.7402 178.264 0.004 -179.5815 178.2393 -1.3462 -179.8575 -0.529 0.8364 -179.835 -179.9943 -0.0898 0.0015 179.906 -0.0042 -179.9103 179.5814 -0.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 5886 NPrTT= 29731 LenC2= 5185 LenP2D= 17367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.64D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01104 0.01448 0.01570 0.01615 0.01778 0.01886 0.02090 0.02150 0.02156 0.02156 0.02156 0.02157 0.02157 0.02171 0.02208 0.02415 0.04247 0.14100 0.15994 0.16000 0.16002 0.16018 0.16850 0.21924 0.23504 0.23788 0.24508 0.24960 0.24999 0.25000 0.25007 0.25312 0.25759 0.27585 0.33506 0.35153 0.35231 0.35246 0.35328 0.35799 0.36379 0.36982 0.40278 0.42265 0.42531 0.43775 0.46122 0.46467 0.46487 0.47158 0.47658 0.58646 0.90558 0.95428 RFO step: Lambda=-1.03176863D-05. 1 2 3 0.00194876 0.00000502 0.00000000 0.00000542 0.00000317 0.00000317 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.34835 3.44760 2.35912 2.36544 2.71982 2.70585 2.72901 2.67977 2.67840 2.86618 2.83079 2.65465 2.06128 2.66472 2.06258 2.56274 2.05691 2.65966 2.67053 2.06871 2.06564 2.18182 2.19140 1.90996 2.08397 2.09490 2.10432 2.22428 2.22453 1.83436 2.19883 2.21567 1.86867 2.06282 2.11505 2.10519 2.08340 2.10093 2.09873 2.09798 2.25743 1.92776 1.88400 2.12793 2.27123 2.06463 2.07591 2.14262 2.11508 2.08457 2.08352 2.05807 2.10738 2.11774 -2.55595 0.58306 0.58447 -2.55971 -0.00627 3.14040 3.13634 -0.00017 -0.00022 -3.13715 3.14035 0.00342 -3.14092 -0.01610 0.00328 3.12810 -3.13295 -0.00879 0.00603 3.13019 0.00612 -3.14006 -3.14056 -0.00355 3.14065 0.00469 -0.00567 3.14155 3.14006 -0.00874 0.01514 -3.13365 -0.01040 3.13732 -3.13459 0.01314 -3.14107 -0.00572 0.00565 3.14100 3.13891 -0.00353 0.00456 -3.13788 0.00521 -3.13553 3.14068 -0.00007 -0.00079 -0.00051 -0.00026 -0.00068 0.00011 -0.00054 -0.00050 -0.00007 -0.00005 0.00001 0.00038 0.00018 0.00007 0.00015 0.00004 0.00024 0.00005 0.00005 0.00003 -0.00006 0.00010 0.00010 -0.00024 0.00014 0.00001 0.00012 -0.00012 -0.00001 -0.00019 0.00021 0.00011 -0.00012 0.00002 0.00019 -0.00006 -0.00012 0.00013 0.00004 -0.00017 0.00041 -0.00020 -0.00021 -0.00016 0.00027 -0.00011 0.00017 0.00003 -0.00021 -0.00013 0.00010 0.00003 0.00014 0.00000 -0.00014 0.00004 0.00005 0.00003 0.00004 0.00029 -0.00011 0.00030 -0.00010 0.00028 -0.00010 0.00027 -0.00011 0.00002 0.00004 0.00001 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00028 -0.00010 0.00013 0.00030 -0.00009 -0.00024 0.00030 0.00015 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00017 0.00000 -0.00037 -0.00020 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00151 -0.00400 0.00070 0.00071 0.00136 0.00016 -0.00105 -0.00016 0.00036 0.00119 0.00083 0.00080 0.00021 0.00036 -0.00013 0.00079 0.00026 0.00064 -0.00022 0.00008 0.00040 0.00002 0.00004 -0.00006 -0.00050 0.00065 -0.00015 -0.00001 -0.00050 0.00047 0.00024 -0.00071 0.00043 0.00126 -0.00027 -0.00100 -0.00054 0.00072 -0.00019 0.00061 0.00027 -0.00089 0.00002 0.00033 -0.00035 0.00079 0.00097 -0.00175 0.00037 -0.00010 -0.00026 0.00081 -0.00033 -0.00048 -0.00483 -0.00411 -0.00523 -0.00452 0.00615 -0.00187 0.00651 -0.00152 0.00535 -0.00201 0.00499 -0.00237 0.00058 -0.00015 -0.00014 -0.00087 -0.00031 -0.00109 0.00041 -0.00036 -0.00654 -0.00267 0.00148 0.00535 -0.00167 -0.00538 0.00578 0.00206 -0.00084 -0.00036 -0.00011 0.00036 -0.00020 -0.00087 0.00057 -0.00010 -0.00249 0.00163 -0.00682 -0.00270 0.00105 0.00072 0.00057 0.00024 -0.00028 0.00005 0.00039 0.00072 -0.00144 0.00046 -0.00097 -0.00130 -0.00101 -0.00166 -0.00078 -0.00025 -0.00068 -0.00117 0.00017 -0.00027 -0.00001 -0.00012 0.00023 -0.00030 -0.00018 -0.00039 0.00010 -0.00027 -0.00011 -0.00006 -0.00037 0.00043 0.00083 -0.00054 -0.00029 0.00012 -0.00034 0.00022 0.00078 -0.00036 -0.00041 -0.00011 0.00008 0.00004 0.00086 -0.00010 -0.00074 0.00106 -0.00108 0.00001 -0.00026 0.00103 -0.00078 0.00023 -0.00040 0.00017 -0.00089 0.00052 0.00036 0.00024 0.00029 -0.00053 0.00454 0.00355 0.00495 0.00396 0.00182 -0.00006 0.00147 -0.00041 0.00198 0.00008 0.00233 0.00043 -0.00004 0.00154 0.00096 0.00254 0.00142 0.00214 0.00042 0.00114 -0.00177 -0.00164 0.00011 0.00024 -0.00220 -0.00143 -0.00027 0.00050 -0.00036 -0.00124 -0.00194 -0.00282 -0.00157 -0.00039 -0.00230 -0.00112 0.00018 -0.00067 0.00002 -0.00083 -0.00075 -0.00032 0.00013 0.00057 0.00130 0.00086 0.00012 -0.00032 -0.00295 -0.00355 -0.00027 -0.00060 0.00035 -0.00150 -0.00183 -0.00041 -0.00031 0.00001 0.00100 0.00053 0.00020 0.00024 0.00010 0.00049 0.00008 0.00025 -0.00012 -0.00019 0.00030 -0.00005 -0.00032 0.00037 0.00033 0.00011 -0.00044 0.00013 -0.00083 0.00070 0.00103 -0.00106 0.00003 0.00116 -0.00019 -0.00096 0.00031 0.00062 -0.00093 0.00168 -0.00080 -0.00086 -0.00022 0.00137 -0.00113 0.00102 0.00057 -0.00158 -0.00052 0.00042 0.00010 0.00105 -0.00004 -0.00101 -0.00029 -0.00056 -0.00029 -0.00056 0.00797 -0.00193 0.00797 -0.00193 0.00733 -0.00194 0.00733 -0.00193 0.00054 0.00139 0.00082 0.00166 0.00111 0.00106 0.00083 0.00078 -0.00831 -0.00430 0.00158 0.00560 -0.00387 -0.00681 0.00550 0.00256 -0.00120 -0.00160 -0.00205 -0.00245 -0.00177 -0.00126 -0.00173 -0.00122 -0.00232 0.00096 -0.00680 -0.00353 0.00029 0.00040 0.00070 0.00081 0.00102 0.00091 0.00051 0.00040 3.34540 3.44405 2.35885 2.36484 2.72017 2.70435 2.72718 2.67936 2.67809 2.86619 2.83179 2.65519 2.06148 2.66496 2.06268 2.56322 2.05699 2.65990 2.67041 2.06852 2.06594 2.18177 2.19108 1.91033 2.08430 2.09501 2.10388 2.22441 2.22370 1.83506 2.19986 2.21462 1.86870 2.06398 2.11487 2.10423 2.08371 2.10155 2.09779 2.09966 2.25662 1.92690 1.88378 2.12930 2.27010 2.06565 2.07647 2.14104 2.11456 2.08499 2.08362 2.05912 2.10734 2.11673 -2.55623 0.58250 0.58418 -2.56027 0.00170 3.13848 -3.13887 -0.00210 0.00710 -3.13908 -3.13551 0.00149 -3.14038 -0.01471 0.00410 3.12976 -3.13184 -0.00773 0.00686 3.13096 -0.00219 3.13882 -3.13897 0.00204 3.13678 -0.00213 -0.00017 -3.13908 3.13886 -0.01034 0.01309 -3.13611 -0.01218 3.13606 -3.13632 0.01192 3.13980 -0.00477 -0.00115 3.13747 3.13920 -0.00313 0.00526 -3.13707 0.00623 -3.13462 3.14118 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000199 0.007080 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.679214e-05 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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 14 15 11 13 7 8 6 7 8 9 10 11 12 13 16 14 17 12 18 15 15 19 20 1.7719 1.8244 1.2484 1.2517 1.4393 1.4319 1.4441 1.4181 1.4173 1.5167 1.498 1.4048 1.0908 1.4101 1.0915 1.3561 1.0885 1.4074 1.4132 1.0947 1.0931 -DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 6 7 5 5 9 3 3 5 4 4 5 6 6 13 6 6 14 1 1 7 8 8 11 2 2 9 10 10 15 13 13 14 5 5 5 6 6 6 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 7 8 8 9 10 10 5 11 11 5 12 12 13 16 16 14 17 17 7 12 12 11 18 18 9 15 15 15 19 19 14 20 20 125.0091 125.5581 109.4328 119.4027 120.0288 120.5684 127.4421 127.4561 105.1011 125.9837 126.9488 107.067 118.191 121.1837 120.6182 119.37 120.3742 120.2482 120.2056 129.341 110.4527 107.9454 121.9216 130.1321 118.2948 118.9407 122.7632 121.1851 119.4373 119.3766 117.9188 120.7437 121.3374 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 3 3 5 5 4 4 5 5 6 6 16 16 6 6 17 17 1 1 7 7 2 2 9 9 10 10 19 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 9 10 9 10 3 11 3 11 4 12 4 12 13 16 13 16 14 17 14 17 1 12 1 12 11 18 11 18 2 15 2 15 15 19 15 19 8 18 8 18 14 20 14 20 13 20 13 -146.445 33.4069 33.4876 -146.6606 -0.3593 179.9319 -180.301 -0.0099 -0.0128 -179.7452 -180.0714 0.1962 -179.9612 -0.9222 0.1878 179.2268 -179.5047 -0.5035 0.3454 179.3466 0.3506 180.0876 -179.9406 -0.2036 179.9461 0.2685 -0.3249 -180.0025 179.9121 -0.5006 0.8675 -179.5452 -0.5961 179.7554 -179.5985 0.7529 180.03 -0.3279 0.3239 179.966 179.8462 -0.2023 0.2614 -179.7871 0.2987 -179.6525 179.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74383 1.22401 0.97482 1.00886 1.10161 0.90382 1.78575 1.80139 1.80130 0.22790 0.22651 0.22717 0.71666 0.91668 0.90767 0.55428 0.86242 0.91183 0.74382 1.22404 0.97443 1.00975 1.08930 0.92324 1.79365 1.79418 1.80107 0.22750 0.22751 0.22755 0.81397 0.82009 0.90113 0.73908 0.75471 0.92931 1.13250 0.85914 0.98055 0.84239 1.33802 1.06818 0.98110 0.41108 0.19958 0.33271 1.13250 0.85915 0.97994 0.83861 1.30495 1.10339 0.98002 0.37923 0.23852 0.33569 1.15909 0.83099 0.82445 0.70540 0.98956 0.99672 1.15445 0.14180 0.05960 0.42196 1.17431 0.81409 0.76437 0.25446 0.80314 0.95190 0.85132 -0.15078 -0.17430 0.14901 1.17440 0.81399 0.79784 0.11788 0.89518 0.88864 0.76806 0.07130 0.09033 0.14053 1.17441 0.81406 0.79736 0.19582 0.92581 0.86001 0.76339 0.08596 0.09847 0.15073 1.17428 0.81400 0.74878 0.53411 0.90734 0.94625 0.80207 -0.03594 0.21179 0.21628 1.17430 0.81406 0.75214 0.53646 0.94765 0.91468 0.78759 0.09459 0.12631 0.22373 1.17431 0.81387 0.75727 0.61820 0.84635 0.96186 0.82550 0.00284 0.04684 0.24269 1.17431 0.81399 0.75575 0.53753 0.91803 0.95265 0.77726 0.09566 0.04283 0.18839 1.17435 0.81395 0.75052 0.62639 0.88940 0.88003 0.83645 -0.02229 -0.00372 0.22319 1.17437 0.81410 0.75684 0.51807 0.92088 0.93028 0.77470 -0.03498 0.13767 0.22012 1.17435 0.81406 0.75383 0.51713 0.95571 0.89139 0.78688 0.16731 -0.02612 0.19398 0.51041 0.19579 0.51433 0.20763 0.50925 0.18675 0.51791 0.23832 0.51537 0.22507 -0.7775 0.6896 0.5427 1.1724 -92.4094 -104.1384 -99.4796 11.9739 0.2032 5.8514 6.2664 -5.4626 -0.8038 11.9739 0.2032 5.8514 -16.2554 31.4901 18.2497 12.6663 7.8972 15.6610 -6.3724 5.5470 10.1583 1.5515 -4669.2208 -1104.0448 -198.3242 296.3041 48.5842 221.8006 19.2718 26.4708 -28.4446 -937.6376 -856.8684 -212.5397 0.2063 12.0077 51.3073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:14,15,10,9,12,13,6,11,8,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20ClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s6;s6;s1s7;s8s11;s2s9;s10;s13s14;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.170031 0.000000 3.213129 6.947434 0.000000 5.222128 5.118692 4.725258 0.000000 4.027999 5.244389 2.404632 2.403446 0.000000 5.355328 4.098631 3.022402 3.020701 1.439268 0.000000 2.853780 6.504673 1.248394 3.555118 1.431873 2.546840 0.000000 4.057545 5.618320 3.559870 1.251735 1.444128 2.564059 2.347699 0.000000 6.434500 2.780549 4.317849 2.981459 2.467073 1.418073 3.749671 3.055769 0.000000 5.846357 4.626963 2.994527 4.318319 2.474286 1.417350 3.049523 3.771620 2.462550 0.000000 1.771868 7.482659 2.482328 3.516539 2.341425 3.744786 1.516717 2.309750 4.745199 4.463190 0.000000 2.832880 7.063012 3.560414 2.462732 2.366281 3.765308 2.361577 1.497991 4.459741 4.783102 1.356142 0.000000 7.703664 1.824389 5.260931 4.260056 3.739632 2.422089 4.920256 4.433079 1.404782 2.802586 6.057781 5.845628 0.000000 7.237867 4.099934 4.273904 5.279175 3.758938 2.440846 4.431886 4.958102 2.830141 1.410110 5.854535 6.103192 2.416708 0.000000 8.084884 2.791826 5.280076 5.277759 4.276410 2.837149 5.231164 5.249245 2.468642 2.459512 6.556940 6.574130 1.407430 1.413182 0.000000 6.453935 2.903003 4.817125 2.425073 2.708573 2.191476 4.038152 2.794047 1.090783 3.456508 4.733684 4.194138 2.173495 3.920820 3.451527 0.000000 5.351877 5.718401 2.432960 4.810543 2.706697 2.182807 2.783728 4.049382 3.451857 1.091469 4.202023 4.771556 3.894024 2.174934 3.446092 4.361751 0.000000 3.226169 7.748659 4.599550 2.826985 3.398096 4.747623 3.431272 2.270030 5.290421 5.818444 2.219629 1.088469 6.682860 7.111957 7.506034 4.866151 5.826420 0.000000 7.804296 4.962592 4.732865 6.285268 4.639890 3.431709 5.107112 5.896456 3.924853 2.168904 6.565284 6.945976 3.411323 1.094714 2.171006 5.015531 2.498007 7.974998 0.000000 9.156120 2.923842 6.280889 6.270009 5.369431 3.930183 6.303237 6.317156 3.454146 3.454491 7.646217 7.660764 2.179130 2.190591 1.093090 4.346435 4.355160 8.580580 2.518765 0.000000 1.1310435 0.2308221 0.1989656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 166 166 166 166 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5886 NPrTT= 29731 LenC2= 5156 LenP2D= 17188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1508.07383448370 -1508.09635886202 -0.022524378317 -1508.17086821958 -0.074509357568 -1506.17647270982 1.994395509762 -1508.25871755112 -2.082244841296 -1508.37446324676 -0.115745695638 -1508.42619191812 -0.051728671368 -1508.43745590418 -0.011263986054 -1508.44015211886 -0.002696214685 -1508.44048950500 -0.000337386133 -1508.44049666402 -0.000007159026 -1508.44049833521 -0.000001671190 -1508.44067902596 -0.000180690746 -1508.44067915917 -0.000000133216 -1508.44067900479 0.000000154385 -1508.44067929035 -0.000000285562 -1508.44067930923 -0.000000018878 -1508.44067931007 -0.000000000844 -1508.44067931020 -0.000000000124 -1508.44067931023 -0.000000000031 -1508.44067931022 0.000000000011 -1508.44067931 21 1.504457741001e+03 -5.769833731983e+03 1.651593045028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200186. IVT= 113982 IEndB= 113982 NGot= 4160749568 MDV= 4039321911 LenX= 4039321911 LenY= 4039290494 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05909952e-01 2.71304109e-01 2.13513947e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.036925619 0.021205086 -0.006459509 0.029578770 -0.029745762 -0.011684359 0.015281419 0.050434975 -0.008809740 0.041660493 -0.039491653 0.010634891 0.047206048 0.012568635 0.000208573 -0.007831738 0.000751113 0.000303112 -0.022733612 -0.004230965 -0.002770559 -0.041288589 -0.008706966 0.000872946 0.000157238 -0.017018044 -0.009314967 -0.006119332 0.016460365 0.009623890 0.000012761 -0.009603252 0.002390441 -0.010157993 -0.017423555 0.001861743 -0.023141439 0.023528458 0.009979123 0.000007914 0.002067818 -0.000078968 0.016544098 0.006704188 0.001128930 -0.002464395 -0.004202995 0.000569482 -0.006019306 0.001263359 -0.000914520 -0.001107169 -0.008592135 0.001587828 0.001497558 0.004797148 0.001413710 0.005842895 -0.000765816 -0.000542048 0.050434975 0.017217929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1508.46366718048 -1508.46378179016 -0.000114609681 -1508.46377782809 0.000003962073 -1508.46378373236 -0.000005904277 -1508.46398955858 -0.000205826213 -1508.46398703056 0.000002528015 -1508.46398997677 -0.000002946207 -1508.46398993866 0.000000038107 -1508.46399000154 -0.000000062878 -1508.46399000277 -0.000000001231 -1508.46399000298 -0.000000000209 -1508.46399000302 -0.000000000045 -1508.46399000304 -0.000000000013 -1508.46399000 13 1.503179013364e+03 -5.721416541083e+03 1.628240290280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200186. IVT= 113982 IEndB= 113982 NGot= 4160749568 MDV= 4039321911 LenX= 4039321911 LenY= 4039290494 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= 15576 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 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 -100.754106 -100.709943 -18.804764 -18.802545 -14.092139 -10.063374 -10.060211 -10.020412 -9.984446 -9.981091 -9.971116 -9.935212 -9.933180 -9.932833 -9.930214 -9.232724 -9.188928 -7.058924 -7.045069 -7.043515 -7.014776 -7.000942 -7.000553 -1.021175 -1.004513 -0.922427 -0.848629 -0.822774 -0.786222 -0.758299 -0.703496 -0.685270 -0.649205 -0.610311 -0.584193 -0.557650 -0.529954 -0.489619 -0.475564 -0.463327 -0.453284 -0.443745 -0.426537 -0.417849 -0.411778 -0.402733 -0.397138 -0.387660 -0.370688 -0.354626 -0.351945 -0.341086 -0.314676 -0.311711 -0.288359 -0.280011 -0.276656 -0.272774 -0.254767 -0.240814 -0.229924 -0.161780 -0.074541 -0.059946 -0.044953 -0.024027 -0.017213 -0.015358 0.070303 0.080591 0.091720 0.104778 0.112477 0.123469 0.132974 0.137907 0.156063 0.167178 0.181377 0.188480 0.209093 0.219207 0.229873 0.243270 0.259057 0.269346 0.277230 0.282827 0.285984 0.297730 0.310321 0.316637 0.328653 0.334117 0.342486 0.348129 0.355515 0.360033 0.371550 0.380103 0.384780 0.396488 0.408245 0.413020 0.420932 0.433188 0.439936 0.450723 0.463310 0.477582 0.489647 0.500243 0.529947 0.553066 0.576868 0.596685 0.601914 0.606833 0.613396 0.646255 0.656910 0.664532 0.682005 0.698265 0.700240 0.714734 0.740818 0.757449 0.766211 0.779734 0.817713 0.846740 0.868708 0.874743 0.881141 0.897197 0.916200 0.928803 0.974822 0.985201 1.014897 1.034473 1.050975 1.104025 1.127867 1.150928 1.238748 1.256428 1.294993 1.403803 1.447412 1.633553 1.655828 5.831808 5.855554 5.858641 5.869003 5.901641 5.903557 8.800349 8.819991 22.217302 22.316562 22.412537 22.472341 22.506960 22.534478 22.616834 22.644077 22.661645 22.750325 31.476876 41.494603 41.506246 217.703898 217.729117 137.016849 137.016883 29.116579 29.116667 22.044386 15.956542 15.957159 15.954726 15.957043 15.956283 15.953209 15.953429 15.955346 15.955268 15.954474 21.398706 21.398134 20.478904 20.497774 20.499449 20.479012 20.497609 20.497690 2.417923 2.669482 2.175497 2.311667 1.955793 2.309525 2.156272 1.756469 2.038233 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C H H H H H 0.062949 -0.052937 -0.155966 -0.168088 -0.353284 0.526747 0.247956 0.169059 -0.317723 -0.361821 -0.210721 -0.224042 -0.086677 -0.199406 -0.246934 0.296681 0.275510 0.298182 0.238509 0.262006 0.00000 -6.06749475e-01 2.65267112e-01 2.83951675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5422 0.6742 0.7217 1.8314 -93.2259 -103.7915 -100.5756 13.7859 0.5726 5.7187 5.9718 -4.5938 -1.3779 13.7859 0.5726 5.7187 -24.6051 28.6919 24.0747 8.9042 11.6887 20.1911 -6.4962 5.5988 12.7638 2.0470 -4860.8234 -1139.8826 -226.1440 334.4279 56.1552 246.5027 21.2994 24.1072 -28.4035 -968.6352 -896.1103 -224.2062 -4.9057 10.3758 57.7070 0 -1508.46399 6.414E-9 4.672E-4 4.4398523,-3.4153953,-1.024457,10.2494429,0.4257038,4.2517417 C01 [X(C10H5Cl2N1O2)] -0.6067495 0.2652671 0.2839517 @ 0.000621598 -0.000498447 0.000142861 -0.000315294 0.000361959 0.000188453 -0.000052897 -0.000367819 -0.000462958 -0.000475960 0.000606445 0.000304945 -0.000829428 0.000045120 -0.000069629 -0.000036058 -0.000111848 -0.000010520 0.000537756 -0.000109379 0.001520573 0.001289513 -0.000233169 -0.001218682 -0.000196751 0.000389839 0.000200482 -0.000039418 -0.000388473 -0.000108150 -0.000803968 0.000844367 -0.000951517 -0.000220323 -0.000336843 0.000652914 0.000689320 -0.000642543 -0.000238994 0.000176967 0.000420720 0.000104334 -0.000302790 -0.000127425 -0.000040825 0.000004371 -0.000042605 -0.000110239 0.000049174 0.000070006 0.000087466 -0.000183121 0.000074936 0.000047557 0.000005592 -0.000042065 -0.000066655 0.000081715 0.000087226 0.000028584 237.01849999999985 AuxInfo=1/0/N:14,15,10,9,12,13,6,11,8,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20ClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s6;s6;s1s7;s8s11;s2s9;s10;s13s14;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000039236 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H5Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:14,15,10,9,12,13,6,11,8,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20ClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s6;s6;s1s7;s8s11;s2s9;s10;s13s14;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4969.inp" -scrdir="/scratch/" chk=000039236-Freq.chk nprocshared=8 mem=31GB #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 000039236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001528 0.000472 0.043213 0.011968 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.062828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.5332179699 176 404 176 61 61 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:14,15,10,9,12,13,6,11,8,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20ClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s6;s6;s1s7;s8s11;s2s9;s10;s13s14;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.170032 0.000000 3.213130 6.947434 0.000000 5.222128 5.118692 4.725258 0.000000 4.027999 5.244389 2.404632 2.403446 0.000000 5.355328 4.098631 3.022402 3.020701 1.439268 0.000000 2.853780 6.504673 1.248394 3.555118 1.431873 2.546841 0.000000 4.057546 5.618320 3.559871 1.251734 1.444128 2.564059 2.347700 0.000000 6.434500 2.780549 4.317849 2.981458 2.467073 1.418073 3.749671 3.055768 0.000000 5.846358 4.626963 2.994527 4.318319 2.474287 1.417350 3.049523 3.771620 2.462550 0.000000 1.771869 7.482659 2.482329 3.516538 2.341425 3.744786 1.516718 2.309750 4.745199 4.463190 0.000000 2.832880 7.063012 3.560415 2.462732 2.366281 3.765309 2.361577 1.497991 4.459741 4.783102 1.356142 0.000000 7.703664 1.824389 5.260930 4.260056 3.739631 2.422089 4.920256 4.433079 1.404782 2.802585 6.057781 5.845628 0.000000 7.237867 4.099935 4.273903 5.279175 3.758938 2.440847 4.431886 4.958103 2.830141 1.410110 5.854536 6.103192 2.416708 0.000000 8.084885 2.791826 5.280076 5.277758 4.276411 2.837149 5.231164 5.249245 2.468642 2.459511 6.556940 6.574131 1.407429 1.413182 0.000000 6.453935 2.903004 4.817125 2.425073 2.708572 2.191475 4.038152 2.794046 1.090784 3.456507 4.733683 4.194137 2.173496 3.920821 3.451528 0.000000 5.351877 5.718401 2.432960 4.810542 2.706698 2.182808 2.783728 4.049382 3.451857 1.091470 4.202024 4.771556 3.894024 2.174935 3.446092 4.361751 0.000000 3.226170 7.748659 4.599550 2.826985 3.398096 4.747624 3.431272 2.270031 5.290421 5.818444 2.219629 1.088469 6.682860 7.111958 7.506034 4.866151 5.826420 0.000000 7.804297 4.962591 4.732865 6.285267 4.639890 3.431709 5.107112 5.896456 3.924852 2.168904 6.565285 6.945977 3.411323 1.094713 2.171006 5.015531 2.498007 7.974999 0.000000 9.156121 2.923842 6.280889 6.270009 5.369431 3.930183 6.303237 6.317156 3.454146 3.454491 7.646218 7.660765 2.179130 2.190592 1.093090 4.346435 4.355161 8.580580 2.518765 0.000000 C10H5Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:14,15,10,9,12,13,6,11,8,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20ClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s6;s6;s1s7;s8s11;s2s9;s10;s13s14;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 1.1310434 0.2308221 0.1989656 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= 5886 NPrTT= 29731 LenC2= 5156 LenP2D= 17188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1508.10965666322 -1508.05239498537 0.057261677853 -1508.08337429566 -0.030979310290 -1507.39984649138 0.683527804278 -1508.41428940846 -1.014442917072 -1508.40154404990 0.012745358555 -1508.34728367092 0.054260378980 -1508.45969120231 -0.112407531386 -1508.46371523268 -0.004024030372 -1508.46383040636 -0.000115173681 -1508.46385885089 -0.000028444533 -1508.46386417809 -0.000005327196 -1508.46386549440 -0.000001316310 -1508.46398552545 -0.000120031055 -1508.46398567891 -0.000000153456 -1508.46398545561 0.000000223298 -1508.46398573700 -0.000000281391 -1508.46398574784 -0.000000010841 -1508.46398574884 -0.000000001000 -1508.46398574896 -0.000000000120 -1508.46398574900 -0.000000000035 -1508.46398574900 -0.000000000005 -1508.46398575 22 1.503179056773e+03 -5.721416602174e+03 1.628240341683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200470. IVT= 114266 IEndB= 114266 NGot= 4160749568 MDV= 4039321627 LenX= 4039321627 LenY= 4039290210 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= 15576 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092469. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.11D-14 1.59D-09 XBig12= 4.59D+02 9.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.11D-14 1.59D-09 XBig12= 1.79D+02 1.99D+00. 60 vectors produced by pass 2 Test12= 1.11D-14 1.59D-09 XBig12= 1.10D+00 1.83D-01. 60 vectors produced by pass 3 Test12= 1.11D-14 1.59D-09 XBig12= 1.45D-03 5.78D-03. 58 vectors produced by pass 4 Test12= 1.11D-14 1.59D-09 XBig12= 5.63D-07 6.51D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.59D-09 XBig12= 5.63D-11 6.98D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.59D-09 XBig12= 1.23D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.515 -13.202 147.269 3.342 0.116 61.747 368.064 -88.429 392.753 19.495 -24.867 106.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683.900S Mon May 8 06:21:50 2017 -100.75411 -100.70993 -18.80476 -18.80254 -14.09214 -10.06337 -10.06021 -10.02041 -9.98445 -9.98109 -9.97112 -9.93522 -9.93318 -9.93284 -9.93023 -9.23273 -9.18892 -7.05893 -7.04507 -7.04352 -7.01477 -7.00093 -7.00054 -1.02117 -1.00451 -0.92243 -0.84863 -0.82277 -0.78622 -0.75830 -0.70350 -0.68527 -0.64920 -0.61031 -0.58419 -0.55765 -0.52995 -0.48962 -0.47556 -0.46333 -0.45329 -0.44375 -0.42654 -0.41785 -0.41178 -0.40273 -0.39714 -0.38766 -0.37069 -0.35463 -0.35194 -0.34109 -0.31467 -0.31170 -0.28836 -0.28001 -0.27666 -0.27277 -0.25476 -0.24082 -0.22993 -0.16178 -0.07455 -0.05995 -0.04495 -0.02403 -0.01721 -0.01536 0.07030 0.08059 0.09172 0.10478 0.11249 0.12346 0.13297 0.13790 0.15606 0.16717 0.18136 0.18848 0.20908 0.21921 0.22987 0.24325 0.25901 0.26933 0.27722 0.28285 0.28597 0.29772 0.31032 0.31663 0.32866 0.33411 0.34249 0.34812 0.35549 0.36002 0.37155 0.38010 0.38476 0.39653 0.40823 0.41302 0.42093 0.43319 0.43994 0.45072 0.46333 0.47759 0.48966 0.50024 0.52996 0.55308 0.57690 0.59668 0.60194 0.60683 0.61339 0.64627 0.65691 0.66452 0.68201 0.69829 0.70025 0.71473 0.74081 0.75746 0.76621 0.77975 0.81773 0.84671 0.86870 0.87473 0.88115 0.89720 0.91620 0.92879 0.97481 0.98520 1.01493 1.03446 1.05096 1.10403 1.12782 1.15093 1.23873 1.25642 1.29501 1.40382 1.44742 1.63357 1.65585 5.83184 5.85556 5.85863 5.86897 5.90161 5.90356 8.80036 8.82000 22.21730 22.31656 22.41254 22.47234 22.50695 22.53448 22.61683 22.64407 22.66164 22.75032 31.47688 41.49461 41.50625 217.70391 217.72912 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 Cl Cl O O N C C C C C C C C C C H H H H H 0.062962 -0.052942 -0.155983 -0.168151 -0.353296 0.526767 0.247959 0.169173 -0.317872 -0.361791 -0.210740 -0.224025 -0.086677 -0.199350 -0.246952 0.296677 0.275532 0.298191 0.238502 0.262016 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 C C C C C C C C C C 0.062962 -0.052942 -0.155983 -0.168151 -0.353296 0.526767 0.247959 0.169173 -0.021195 -0.086258 -0.210740 0.074165 -0.086677 0.039152 0.015064 0.00000 -6.35594724e-01 2.06548773e-01 2.68775035e-01 2.07515235e+02 -1.32024971e+01 1.47269079e+02 3.34212039e+00 1.16162385e-01 6.17467405e+01 -3.6401 -0.0005 0.0028 0.0028 3.5667 10.3531 28.2153 57.8095 87.4487 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 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 28.1691 57.8080 87.4483 139.4254 155.5046 176.4936 187.8341 244.2737 274.8872 290.4916 347.4717 363.4519 383.0963 416.5910 437.2406 491.7248 555.6734 594.3096 641.6274 656.0154 679.1328 688.0142 721.0085 735.8670 784.7480 814.8016 846.9411 874.0319 900.4378 976.0784 981.4114 985.5899 1024.0031 1079.5268 1084.2704 1105.3446 1172.4132 1186.4725 1225.8116 1294.9342 1340.1519 1378.1216 1429.0091 1472.9808 1578.1417 1603.7902 1606.6005 1629.9611 1679.6962 3151.4847 3179.7926 3197.1159 3202.9199 3236.0351 11.9560 9.5435 9.2120 10.7475 8.4357 8.0412 6.9917 11.8735 5.9400 8.4477 13.6084 6.3457 8.1888 7.3724 3.1184 10.2172 5.7464 7.0604 5.7974 7.7461 2.3345 4.3910 7.6893 10.2520 1.4411 8.3756 1.5132 1.5038 1.3950 1.4313 5.1021 5.3338 5.8142 2.0890 2.8330 1.7409 4.4497 1.0931 2.0867 1.3603 4.6155 9.5228 2.8795 2.5511 6.8239 8.6342 6.7098 12.0542 12.5061 1.0886 1.0953 1.0957 1.0936 1.1007 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