Gaussian 09 GINC-KIMIK2020 CBGUSER 000136426 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.5386 0 1 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9628.inp" -scrdir="/scratch/" chk=000136426.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 000136426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 7 3 6 10 11 4 5 7 12 8 13 14 15 16 9 9 17 18 1.7209 1.4917 1.5264 1.0971 1.0972 1.3949 1.3948 1.3948 1.0877 1.3949 1.0868 1.0952 1.0946 1.0953 1.3949 1.3949 1.086 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 10 2 2 4 3 3 7 3 3 8 2 2 2 14 14 15 1 1 4 5 5 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 6 10 11 10 11 11 4 5 5 7 12 12 8 13 13 14 15 16 15 16 16 4 9 9 9 17 17 8 18 18 112.3487 109.9581 109.9481 109.376 109.3627 105.6236 120.0232 119.9696 120.0072 119.9977 119.9104 120.0918 119.9934 120.724 119.2825 111.2069 110.179 111.1923 108.1199 107.9124 108.1112 120.0216 119.9771 120.0012 120.0051 119.9958 119.999 119.9954 120.8145 119.1901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 1 1 4 4 5 5 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 5 4 5 4 5 14 15 16 14 15 16 14 15 16 7 12 7 12 8 13 8 13 1 9 1 9 9 17 9 17 8 18 8 18 7 18 7 18 -90.0004 89.9452 32.0676 -147.9867 147.9556 -32.0987 -60.1328 179.9986 60.1503 177.4692 57.6006 -62.2477 62.2431 -57.6256 -177.4739 179.9421 0.0634 -0.0035 -179.8823 -179.9522 -0.0731 -0.0066 179.8725 179.9859 0.0147 -0.1356 179.8933 0.0054 179.9729 -179.8754 0.0921 -179.9871 0.0193 -0.0159 179.9905 0.0059 179.9996 -179.9617 0.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2790 LenP2D= 9918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 8.32D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00876 0.01647 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02164 0.04247 0.05575 0.05587 0.05624 0.09384 0.12829 0.14277 0.16000 0.16000 0.16000 0.16000 0.16024 0.16082 0.16205 0.21975 0.22029 0.23570 0.24992 0.25037 0.27081 0.29936 0.33891 0.34003 0.34043 0.34210 0.34278 0.34328 0.35132 0.35181 0.35240 0.35296 0.42174 0.42532 0.46236 0.46481 0.46508 0.49116 RFO step: Lambda=-1.20962997D-06. 1 2 3 0.00162371 0.00000166 0.00000000 0.00000100 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.45668 2.87812 2.93458 2.09110 2.09151 2.68253 2.68240 2.65880 2.07003 2.66958 2.07228 2.08845 2.08893 2.08837 2.66047 2.67278 2.07039 2.06676 1.95778 1.91820 1.91422 1.90268 1.90248 1.86613 2.09933 2.11228 2.07096 2.08588 2.10023 2.09707 2.10930 2.08265 2.09122 1.93605 1.93338 1.93571 1.88881 1.87921 1.88877 2.07304 2.07336 2.13677 2.10566 2.09752 2.07999 2.05780 2.10700 2.11838 -1.55472 1.54868 0.56499 -2.61480 2.61179 -0.56800 -1.04017 -3.13817 1.04729 3.11443 1.01643 -1.08129 1.08324 -1.01476 -3.11248 3.10170 -0.04445 -0.00260 3.13444 -3.10166 0.04572 0.00235 -3.13346 3.13785 0.00100 0.00081 -3.13605 -0.00044 -3.13701 3.13534 -0.00124 -3.13594 0.00094 0.00092 3.13779 -0.00119 -3.13804 3.13543 -0.00141 0.00017 -0.00033 -0.00005 -0.00004 -0.00010 -0.00006 -0.00026 -0.00011 -0.00013 -0.00004 -0.00007 -0.00009 -0.00008 -0.00009 -0.00023 0.00002 -0.00008 -0.00008 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00008 0.00002 -0.00010 0.00009 -0.00015 0.00005 0.00010 0.00004 0.00006 -0.00010 0.00002 0.00004 0.00003 -0.00004 -0.00001 -0.00004 -0.00003 -0.00009 0.00013 -0.00011 -0.00002 0.00013 0.00000 0.00010 -0.00010 -0.00002 0.00003 0.00002 0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00004 0.00003 0.00004 0.00005 0.00005 0.00007 0.00001 0.00003 -0.00006 -0.00007 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00127 -0.00006 0.00000 -0.00010 -0.00007 0.00004 -0.00007 -0.00027 -0.00012 -0.00014 -0.00004 -0.00006 -0.00006 -0.00006 -0.00023 0.00004 -0.00003 -0.00013 -0.00019 0.00001 0.00010 -0.00002 -0.00002 0.00015 0.00001 0.00000 -0.00001 -0.00038 0.00021 0.00017 0.00013 -0.00012 -0.00001 -0.00005 -0.00005 -0.00006 0.00006 0.00005 0.00006 -0.00032 -0.00031 0.00064 0.00002 -0.00004 0.00002 -0.00040 0.00013 0.00027 0.00001 0.00002 -0.00014 -0.00013 0.00010 0.00011 -0.00002 -0.00002 -0.00003 0.00012 0.00011 0.00011 -0.00003 -0.00004 -0.00005 -0.00010 -0.00019 -0.00011 -0.00020 0.00011 0.00019 0.00012 0.00020 0.00004 -0.00002 0.00013 0.00007 0.00000 -0.00006 -0.00009 -0.00015 0.00007 0.00005 0.00013 0.00011 -0.00012 -0.00009 -0.00006 -0.00004 -0.00004 -0.00091 -0.00009 -0.00004 -0.00023 -0.00011 -0.00046 -0.00003 -0.00027 0.00005 -0.00016 -0.00019 -0.00017 -0.00020 -0.00031 0.00008 -0.00019 -0.00013 0.00053 0.00048 0.00015 0.00009 0.00011 -0.00147 0.00010 -0.00037 0.00035 -0.00044 0.00005 0.00040 0.00015 0.00044 -0.00058 0.00022 0.00021 0.00027 -0.00040 0.00006 -0.00039 0.00004 -0.00021 0.00017 -0.00047 -0.00019 0.00065 0.00024 0.00056 -0.00080 -0.00098 0.00152 -0.00017 0.00232 -0.00158 0.00091 -0.00080 -0.00058 -0.00040 -0.00182 -0.00160 -0.00143 -0.00018 0.00004 0.00021 0.00276 0.00349 0.00033 0.00107 -0.00288 -0.00379 -0.00043 -0.00134 -0.00019 0.00046 -0.00092 -0.00027 -0.00026 -0.00021 0.00066 0.00070 -0.00048 0.00063 -0.00113 -0.00002 0.00102 -0.00010 0.00097 -0.00015 0.00123 -0.00097 -0.00009 -0.00013 -0.00031 -0.00007 -0.00053 -0.00030 -0.00039 -0.00008 -0.00020 -0.00025 -0.00024 -0.00026 -0.00054 0.00012 -0.00021 -0.00026 0.00034 0.00049 0.00025 0.00007 0.00009 -0.00132 0.00011 -0.00037 0.00034 -0.00082 0.00026 0.00057 0.00028 0.00033 -0.00060 0.00017 0.00016 0.00022 -0.00034 0.00011 -0.00033 -0.00029 -0.00053 0.00081 -0.00045 -0.00022 0.00067 -0.00016 0.00068 -0.00052 -0.00097 0.00153 -0.00031 0.00219 -0.00148 0.00102 -0.00081 -0.00060 -0.00043 -0.00171 -0.00149 -0.00132 -0.00022 0.00000 0.00017 0.00266 0.00330 0.00023 0.00087 -0.00277 -0.00359 -0.00031 -0.00114 -0.00015 0.00044 -0.00079 -0.00020 -0.00026 -0.00027 0.00057 0.00056 -0.00041 0.00067 -0.00100 0.00008 0.00090 -0.00020 0.00091 -0.00019 3.45791 2.87715 2.93449 2.09097 2.09120 2.68247 2.68187 2.65850 2.06964 2.66949 2.07209 2.08820 2.08869 2.08811 2.65993 2.67290 2.07018 2.06650 1.95812 1.91869 1.91446 1.90275 1.90257 1.86481 2.09943 2.11191 2.07130 2.08506 2.10049 2.09763 2.10958 2.08298 2.09062 1.93621 1.93354 1.93593 1.88848 1.87932 1.88844 2.07276 2.07284 2.13758 2.10521 2.09730 2.08067 2.05764 2.10768 2.11786 -1.55569 1.55022 0.56468 -2.61261 2.61030 -0.56698 -1.04099 -3.13877 1.04686 3.11273 1.01494 -1.08261 1.08302 -1.01476 -3.11232 3.10435 -0.04115 -0.00237 3.13531 -3.10443 0.04213 0.00203 -3.13459 3.13771 0.00144 0.00002 -3.13625 -0.00070 -3.13728 3.13591 -0.00068 -3.13635 0.00161 -0.00008 3.13788 -0.00029 -3.13823 3.13634 -0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000079 0.005524 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719446e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 7 3 6 10 11 4 5 7 12 8 13 14 15 16 9 9 17 18 1.8292 1.523 1.5529 1.1066 1.1068 1.4195 1.4195 1.407 1.0954 1.4127 1.0966 1.1052 1.1054 1.1051 1.4079 1.4144 1.0956 1.0937 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 3 3 3 6 6 10 2 2 4 3 3 7 3 3 8 2 2 2 14 14 15 1 1 4 5 5 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 6 10 11 10 11 11 4 5 5 7 12 12 8 13 13 14 15 16 15 16 16 4 9 9 9 17 17 8 18 18 112.1724 109.9047 109.6765 109.0154 109.0041 106.9216 120.2826 121.0249 118.6572 119.5122 120.3342 120.153 120.854 119.3273 119.8179 110.9273 110.7745 110.9081 108.2211 107.6709 108.2188 118.7765 118.7949 122.4281 120.6453 120.1792 119.1749 117.903 120.7222 121.3742 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 1 1 4 4 5 5 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 5 4 5 4 5 14 15 16 14 15 16 14 15 16 7 12 7 12 8 13 8 13 1 9 1 9 9 17 9 17 8 18 8 18 7 18 7 -89.0789 88.733 32.3713 -149.8169 149.6443 -32.5439 -59.5974 -179.8038 60.0054 178.4438 58.2374 -61.9534 62.065 -58.1414 -178.3321 177.7141 -2.5469 -0.149 179.59 -177.7122 2.6195 0.1345 -179.5339 179.7858 0.0571 0.0464 -179.6824 -0.0251 -179.7376 179.6416 -0.0709 -179.676 0.0537 0.0527 179.7824 -0.0684 -179.7962 179.6469 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 131.5386 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.200055 0.000000 4.000185 1.491653 0.000000 2.703545 2.500587 1.394899 0.000000 4.510746 2.499816 1.394786 2.416026 0.000000 5.876178 1.526442 2.507314 3.335379 3.334101 0.000000 1.720934 3.782225 2.415951 1.394833 2.789812 4.559909 0.000000 3.999817 3.781716 2.415851 2.789693 1.394892 4.559048 2.415983 0.000000 2.702999 4.281360 2.789707 2.415990 2.416100 5.062017 1.394894 1.394908 0.000000 5.182841 1.097139 2.132126 2.643053 3.347383 2.155219 4.010628 4.506010 4.769154 0.000000 6.024013 1.097152 2.132009 3.347753 2.641936 2.155059 4.506018 4.009547 4.768561 1.748092 0.000000 2.854500 2.706178 2.154511 1.087690 3.401108 3.399957 2.156382 3.877381 3.402330 2.450289 3.676535 0.000000 5.597451 2.718834 2.162265 3.405700 1.086777 3.411124 3.876526 2.147032 3.396060 3.688927 2.463726 4.305061 0.000000 6.234660 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-0.00052 0.01299 0.00908 0.01047 -0.00530 0.05397 0.01629 -0.06054 -0.04259 0.05276 -0.03827 -0.08029 0.10769 -0.10727 0.02356 0.07558 0.03735 0.01396 0.03725 -0.00239 -0.00172 -0.00140 0.00165 -0.33835 -0.01921 -0.10105 0.19840 0.40173 0.45081 -0.32151 0.27937 0.08997 -0.42476 0.13747 0.32052 0.16424 0.02563 -0.86705 0.70709 0.47255 -0.11222 -0.99324 0.22216 -0.38784 0.40844 -0.01279 -1.68922 -1.60816 2.02467 -0.63068 0.28219 0.72034 -0.13605 -0.41582 0.15172 -0.32836 -0.06329 -0.27052 0.20496 0.65353 0.34496 -1.58951 -3.51496 0.68995 0.32627 0.07080 -0.04800 0.68834 0.22077 0.64554 0.32301 0.51564 0.44408 0.89067 1.01457 0.61715 1.76356 0.22019 0.26885 -0.51049 -0.03408 -0.15405 -0.93049 3.77057 0.36241 0.94072 -2.34595 0.00258 0.01010 0.09965 -0.28920 -0.10609 -0.13396 -0.03535 -0.07811 -0.03866 -0.07374 0.01948 -0.05282 -0.05940 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97427 1.00998 1.08672 0.92319 1.79214 1.79467 1.80231 0.22766 0.22749 0.22760 0.79425 0.82608 0.91534 0.71358 0.76969 0.96391 1.17420 0.81421 0.72402 0.66670 0.87920 0.93410 0.89143 0.10832 0.21869 0.13094 1.17438 0.81396 0.76316 0.33824 0.91763 0.92510 0.75955 -0.18300 -0.24753 0.18127 1.17432 0.81398 0.74918 0.52439 0.90504 0.94606 0.79386 0.01400 0.23989 0.23339 1.17434 0.81404 0.75184 0.53075 0.93120 0.92786 0.78030 0.16725 0.11132 0.24645 1.17423 0.81436 0.72885 0.66605 0.91237 0.92691 0.88038 0.20046 0.23234 0.14404 1.17437 0.81396 0.75417 0.60072 0.87062 0.89324 0.83838 -0.01429 -0.03237 0.24684 1.17439 0.81412 0.75767 0.49871 0.92018 0.94312 0.76024 -0.04195 0.14426 0.23512 1.17434 0.81408 0.75200 0.50875 0.94712 0.90140 0.78877 0.16092 -0.04457 0.22790 0.51781 0.26773 0.51765 0.26805 0.51654 0.22341 0.52016 0.23576 0.51448 0.26053 0.51558 0.26282 0.51442 0.25945 0.51994 0.24569 0.51630 0.23069 -1.8306 1.0071 0.0754 2.0907 -59.2737 -56.5768 -63.5097 3.3587 -1.2929 -1.1255 0.5130 3.2099 -3.7230 3.3587 -1.2929 -1.1255 -44.8290 42.5562 4.5301 -14.1369 21.0780 1.8690 -13.8975 9.0439 0.8326 -1.0345 -1501.4307 -552.8437 -135.0301 88.2517 -12.8753 75.2501 -9.1000 -0.7363 -2.4289 -342.8371 -281.1512 -125.6230 -4.9090 -4.3581 21.9829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.339497 0.000000 4.120557 1.523035 0.000000 2.793459 2.552481 1.419535 0.000000 4.622608 2.561844 1.419465 2.441845 0.000000 6.000136 1.552913 2.552716 3.390315 3.397049 0.000000 1.829196 3.839958 2.441802 1.406977 2.793439 4.607904 0.000000 4.104471 3.862133 2.463196 2.824918 1.412679 4.626971 2.417895 0.000000 2.794439 4.384046 2.861591 2.466991 2.456219 5.146726 1.407858 1.414373 0.000000 5.318733 1.106562 2.166028 2.696684 3.416780 2.180780 4.080245 4.597299 4.882452 0.000000 6.180764 1.106780 2.163274 3.407864 2.707619 2.180794 4.572734 4.098454 4.881708 1.778309 0.000000 2.912640 2.766054 2.187617 1.095411 3.441162 3.475315 2.174363 3.920196 3.451987 2.506015 3.744472 0.000000 5.719186 2.764177 2.177672 3.435554 1.096605 3.470997 3.890023 2.176883 3.446421 3.743209 2.506503 4.349647 0.000000 6.347278 2.204299 2.818501 3.821365 3.206550 1.105163 4.828157 4.377176 5.089796 3.105946 2.544740 4.156381 3.079049 0.000000 6.965318 2.202546 3.510295 4.346477 4.353799 1.105412 5.633860 5.652213 6.214562 2.517902 2.517222 4.277226 4.272992 1.790897 0.000000 5.509551 2.204021 2.821366 3.202036 3.827094 1.105117 4.364192 4.850118 5.091850 2.543762 3.105803 3.084274 4.152220 1.784416 1.790833 0.000000 4.964870 4.740189 3.454548 3.920513 2.179937 5.437376 3.411958 1.095605 2.170618 5.549876 4.805926 5.015773 2.508731 5.024333 6.428201 5.743487 0.000000 2.923795 5.477604 3.955199 3.454217 3.453928 6.201311 2.179781 2.192550 1.093682 5.954148 5.958040 4.347771 4.358152 6.093823 7.280517 6.091418 2.517958 0.000000 2.3885928 0.8173447 0.6419912 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2776 LenP2D= 9841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 9.70D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -769.572323698466 -769.626177014123 -0.053853315657 -769.769385025602 -0.143208011479 -769.766898680480 0.002486345121 -769.787066082518 -0.020167402037 -769.787708956676 -0.000642874159 -769.787727547804 -0.000018591127 -769.787730980947 -0.000003433144 -769.787745133706 -0.000014152758 -769.787745110928 0.000000022778 -769.787745201330 -0.000000090402 -769.787745286599 -0.000000085269 -769.787745292355 -0.000000005755 -769.787745292539 -0.000000000184 -769.787745292544 -0.000000000006 -769.787745292542 0.000000000003 -769.787745293 16 7.674294230687e+02 -2.766589705614e+03 7.521367044348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054088. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20213009e-01 3.96217447e-01 2.96797007e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035271650 -0.030878936 -0.001969208 -0.007164922 -0.003249383 0.007561640 -0.008176354 -0.000992763 0.005251917 0.003127747 -0.010807682 -0.000031206 -0.001791862 0.011622217 -0.001834941 -0.004866430 -0.001938658 -0.003484957 -0.024735323 0.021677375 0.000674942 -0.000524273 0.007392206 -0.001499817 0.015019926 0.007265351 -0.002969829 -0.000163763 -0.005995337 0.002945187 -0.003394460 0.004963645 0.002273621 -0.000725841 -0.005474494 0.001254453 -0.006040208 0.002771678 0.001202824 -0.000226275 0.004805492 -0.004113852 -0.007044892 -0.002423068 -0.000119576 0.002853952 -0.004270692 -0.003606641 0.002470195 0.005866705 -0.000820353 0.006111135 -0.000333657 -0.000714203 0.035271650 0.009157233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.796023903186 -769.796093233108 -0.000069329922 -769.796082433858 0.000010799250 -769.796101797085 -0.000019363226 -769.796102137294 -0.000000340209 -769.796102230694 -0.000000093400 -769.796102234538 -0.000000003844 -769.796102234706 -0.000000000169 -769.796102234769 -0.000000000062 -769.796102234796 -0.000000000028 -769.796102235 10 7.668000369360e+02 -2.746631000326e+03 7.425534513529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053280. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -100.699061 -9.966337 -9.925901 -9.918646 -9.918342 -9.916826 -9.911914 -9.907470 -9.891589 -9.178107 -7.003781 -6.990191 -6.989855 -0.807571 -0.762325 -0.716838 -0.673265 -0.658039 -0.579337 -0.551303 -0.521825 -0.465515 -0.432345 -0.414244 -0.391126 -0.385026 -0.379160 -0.362348 -0.342823 -0.329866 -0.321908 -0.303406 -0.300048 -0.283134 -0.265173 -0.230905 -0.218373 -0.047690 -0.044706 -0.012539 0.082295 0.093501 0.101411 0.106784 0.127936 0.139929 0.143457 0.159165 0.161720 0.168114 0.177563 0.195960 0.203211 0.222904 0.244614 0.261353 0.263058 0.276130 0.283724 0.293640 0.310463 0.340134 0.347731 0.355431 0.361174 0.377317 0.383995 0.390290 0.405563 0.409045 0.419299 0.444087 0.477781 0.486590 0.490670 0.508962 0.533460 0.581393 0.612990 0.622412 0.629711 0.668880 0.695057 0.728588 0.774170 0.790213 0.869314 0.891136 0.914070 0.950052 0.970865 1.013209 1.041477 1.074523 1.077333 1.097299 1.111016 1.112489 1.140073 1.220679 1.292777 1.334084 1.451693 5.879062 5.910526 5.913438 8.807816 22.282405 22.507839 22.536975 22.585939 22.640768 22.653445 22.672330 22.769431 217.708872 137.016897 15.956561 15.956144 15.955360 15.955748 15.954102 15.955103 15.957651 15.957812 21.398042 20.479138 20.497425 20.497458 1.857007 2.213786 1.570404 1.793679 1.719749 1.430914 1.498135 1.565805 1.118263 1.228887 1.449864 1.174668 1.464517 1.248991 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22403 0.97454 1.01048 1.08669 0.92992 1.79134 1.79383 1.80242 0.22824 0.22805 0.22794 0.77756 0.80926 0.91263 0.74969 0.79900 0.98396 1.17426 0.81424 0.72223 0.68452 0.86318 0.92746 0.88258 0.11090 0.21638 0.13162 1.17445 0.81400 0.76151 0.38231 0.90194 0.91089 0.75165 -0.16313 -0.23495 0.18825 1.17436 0.81402 0.75009 0.54317 0.89347 0.94216 0.78752 0.00809 0.23274 0.23647 1.17439 0.81408 0.75149 0.54898 0.92184 0.91759 0.77441 0.15537 0.10556 0.24858 1.17427 0.81439 0.72723 0.67926 0.90588 0.92129 0.86900 0.20169 0.23177 0.14471 1.17453 0.81396 0.75282 0.63482 0.83597 0.86144 0.82872 -0.02224 -0.04664 0.24178 1.17442 0.81415 0.75747 0.51346 0.90754 0.93548 0.75853 -0.03861 0.14158 0.23776 1.17438 0.81412 0.75279 0.53109 0.94267 0.89110 0.78353 0.15690 -0.03322 0.23098 0.51341 0.27397 0.51319 0.27570 0.51174 0.22933 0.51538 0.24814 0.51049 0.26659 0.51103 0.26951 0.51043 0.26465 0.51511 0.25471 0.51153 0.23222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl C C C C C C C C H H H H H H H H H -0.073382 -0.527378 0.513066 -0.382088 -0.412293 -0.669498 -0.075161 -0.201789 -0.244347 0.212615 0.211111 0.258936 0.236480 0.222920 0.219462 0.224921 0.230180 0.256246 0.00000 -8.64226162e-01 4.97651507e-01 2.95132208e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1966 1.2649 0.0750 2.5359 -59.8384 -56.7783 -63.9068 4.2774 -1.3785 -1.2697 0.3361 3.3962 -3.7323 4.2774 -1.3785 -1.2697 -51.8366 44.6778 4.2658 -16.1996 23.6038 1.3231 -15.4856 9.4519 0.9848 -1.5025 -1567.9505 -575.7118 -141.0794 103.1110 -9.5364 84.4244 -10.5785 3.1474 -3.1106 -358.9484 -293.6773 -130.8149 -5.2006 -3.7392 24.8868 0 -769.7961022 7.265E-9 1.54E-4 0.2498907,2.5250039,-2.7748946,3.1801328,-1.0248726,-0.9439665 C01 [X(C8H9Cl1)] -0.8642262 0.4976515 0.0295132 @ 0.000146311 -0.000094206 -0.000002273 0.000381866 0.000205799 -0.000092169 -0.000089902 0.000112085 -0.000203011 0.000064546 -0.000262524 0.000114434 -0.000152474 -0.000299402 0.000160134 0.000045437 -0.000000942 0.000023818 -0.000368270 0.000461797 -0.000025121 0.000074359 0.000248282 -0.000042820 0.000130362 -0.000415999 0.000088111 -0.000096491 0.000097123 0.000067370 0.000029643 -0.000155760 0.000037038 -0.000008885 0.000126596 -0.000074968 0.000086925 -0.000001584 -0.000095625 -0.000040139 -0.000084281 0.000052275 0.000074928 0.000009091 -0.000048951 -0.000075006 0.000041702 0.000044629 -0.000088851 -0.000061922 0.000006029 -0.000114359 0.000074147 -0.000008899 131.5386 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000136426 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.5386 0 1 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15117.inp" -scrdir="/scratch/" chk=000136426-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 000136426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000451 0.000157 0.032480 0.013672 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.841219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.4814239017 116 264 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.339496 0.000000 4.120557 1.523034 0.000000 2.793459 2.552481 1.419536 0.000000 4.622609 2.561844 1.419465 2.441845 0.000000 6.000136 1.552912 2.552716 3.390315 3.397049 0.000000 1.829196 3.839958 2.441803 1.406977 2.793440 4.607904 0.000000 4.104470 3.862133 2.463195 2.824917 1.412679 4.626970 2.417895 0.000000 2.794439 4.384045 2.861590 2.466990 2.456219 5.146725 1.407858 1.414372 0.000000 5.318734 1.106562 2.166028 2.696684 3.416779 2.180780 4.080246 4.597299 4.882451 0.000000 6.180764 1.106780 2.163274 3.407864 2.707618 2.180794 4.572734 4.098454 4.881707 1.778309 0.000000 2.912640 2.766054 2.187617 1.095412 3.441162 3.475315 2.174363 3.920196 3.451987 2.506015 3.744472 0.000000 5.719186 2.764178 2.177673 3.435554 1.096606 3.470997 3.890024 2.176884 3.446422 3.743210 2.506503 4.349648 0.000000 6.347278 2.204299 2.818502 3.821365 3.206550 1.105163 4.828158 4.377176 5.089796 3.105946 2.544741 4.156381 3.079049 0.000000 6.965318 2.202546 3.510295 4.346478 4.353799 1.105413 5.633861 5.652214 6.214562 2.517902 2.517222 4.277227 4.272993 1.790897 0.000000 5.509551 2.204021 2.821366 3.202037 3.827094 1.105118 4.364192 4.850118 5.091850 2.543763 3.105803 3.084274 4.152220 1.784416 1.790834 0.000000 4.964870 4.740189 3.454547 3.920512 2.179936 5.437376 3.411958 1.095605 2.170618 5.549876 4.805925 5.015773 2.508731 5.024332 6.428200 5.743487 0.000000 2.923795 5.477604 3.955199 3.454217 3.453928 6.201311 2.179782 2.192550 1.093683 5.954148 5.958040 4.347771 4.358153 6.093823 7.280518 6.091419 2.517958 0.000000 C8H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:6,2,8,5,9,4,3,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s1s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 2.3885933 0.8173447 0.6419913 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2776 LenP2D= 9841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 9.70D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -769.608073761246 -769.653373547547 -0.045299786301 -769.780573520507 -0.127199972960 -769.774628033980 0.005945486527 -769.794795165464 -0.020167131484 -769.796034424790 -0.001239259326 -769.796049295247 -0.000014870456 -769.796055086910 -0.000005791663 -769.796097506563 -0.000042419653 -769.796097354337 0.000000152226 -769.796097624024 -0.000000269687 -769.796097745904 -0.000000121880 -769.796097749952 -0.000000004047 -769.796097749993 -0.000000000042 -769.796097750002 -0.000000000008 -769.796097750008 -0.000000000007 -769.796097750 16 7.668001364829e+02 -2.746631167500e+03 7.425535093654e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24053472. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24046667. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.15D+02 7.56D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 4.26D+01 1.33D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 3.61D-01 1.23D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 2.18D-04 1.78D-03. 31 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 2.83D-08 1.79D-05. 4 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 2.08D-12 1.92D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.88D-16 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.406 3.740 99.371 -5.421 4.619 50.163 220.796 16.496 193.853 -16.846 14.344 75.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.100S 2017-07-10T18:53:42.000+02:00 -100.69906 -9.96634 -9.92590 -9.91865 -9.91834 -9.91683 -9.91192 -9.90746 -9.89158 -9.17810 -7.00378 -6.99018 -6.98985 -0.80757 -0.76232 -0.71684 -0.67327 -0.65804 -0.57934 -0.55131 -0.52182 -0.46551 -0.43235 -0.41424 -0.39112 -0.38503 -0.37916 -0.36235 -0.34282 -0.32986 -0.32191 -0.30341 -0.30005 -0.28313 -0.26518 -0.23091 -0.21838 -0.04769 -0.04471 -0.01254 0.08230 0.09350 0.10141 0.10678 0.12793 0.13993 0.14346 0.15917 0.16172 0.16812 0.17757 0.19596 0.20319 0.22290 0.24461 0.26135 0.26304 0.27612 0.28372 0.29362 0.31046 0.34012 0.34774 0.35544 0.36117 0.37732 0.38399 0.39028 0.40557 0.40903 0.41931 0.44409 0.47778 0.48660 0.49069 0.50897 0.53345 0.58141 0.61298 0.62242 0.62973 0.66884 0.69506 0.72863 0.77421 0.79020 0.86931 0.89115 0.91406 0.95006 0.97086 1.01321 1.04149 1.07452 1.07734 1.09730 1.11101 1.11249 1.14007 1.22067 1.29278 1.33408 1.45170 5.87901 5.91052 5.91342 8.80781 22.28240 22.50784 22.53698 22.58594 22.64077 22.65345 22.67233 22.76943 217.70887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl C C C C C C C C H H H H H H H H H -0.073350 -0.527277 0.513014 -0.382045 -0.412363 -0.669455 -0.075203 -0.201723 -0.244335 0.212588 0.211080 0.258933 0.236492 0.222895 0.219448 0.224903 0.230149 0.256249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl C C C C C C C C -0.073350 -0.103609 0.513014 -0.123112 -0.175871 -0.002209 -0.075203 0.028426 0.011914 0.00000 9.32303811e-01 3.54361411e-01 -2.23595453e-02 1.24405991e+02 3.74005152e+00 9.93714847e+01 -5.42101259e+00 4.61861606e+00 5.01633674e+01 -10.7680 -0.0037 -0.0030 -0.0023 3.6061 9.2216 19.2411 122.6690 182.5887 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 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 17.4793 122.6662 182.5879 192.5289 244.8720 304.1074 370.8759 393.5876 439.0714 504.6631 584.4530 664.5351 697.9629 782.4316 790.9199 811.3543 889.3147 905.3572 974.1971 976.7419 984.2105 1044.7916 1062.6962 1072.3119 1102.7738 1176.2165 1213.5343 1241.0559 1294.8009 1311.0789 1377.1111 1387.8730 1421.3767 1463.3159 1470.3612 1476.6395 1490.6700 1575.9268 1607.4519 2979.5992 2989.3650 3041.1410 3079.5795 3083.7869 3125.7443 3146.5411 3149.3219 3174.4107 2.5900 3.4967 4.8033 1.6877 1.7613 3.3673 3.6485 4.6877 3.0726 4.5854 4.2500 6.6003 2.1431 1.2848 1.3419 3.5652 1.4362 1.3530 2.4315 1.3402 5.7378 1.5453 2.0162 2.1442 1.4075 1.0885 2.2119 1.2666 1.2551 1.4981 7.8225 1.1964 2.5590 2.1378 1.0438 1.1288 1.0963 6.4104 6.8111 1.0347 1.0600 1.1019 1.1002 1.1014 1.0875 1.0926 1.0935 1.0973 0.0005 0.0310 0.0943 0.0369 0.0622 0.1835 0.2957 0.4279 0.3490 0.6881 0.8553 1.7173 0.6151 0.4634 0.4946 1.3828 0.6692 0.6534 1.3596 0.7533 3.2747 0.9938 1.3415 1.4527 1.0085 0.8873 1.9192 1.1494 1.2397 1.5172 8.7404 1.3578 3.0461 2.6970 1.3296 1.4501 1.4354 9.3801 10.3691 5.4122 5.5811 6.0041 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