Gaussian 09 GINC-KIMIK2076 CBGUSER 000024883 EM64L-G09RevD.01 28-Apr-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 106.9381 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27850.inp" -scrdir="/scratch/" chk=000024883.chk nprocshared=4 mem=3GB #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 000024883 1 2 3 4 5 6 7 8 9 35 35 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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 1 2 3 3 3 4 4 5 3 5 4 6 7 5 8 9 1.7767 1.7128 1.4928 1.0942 1.0938 1.3359 1.0877 1.0817 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 1 1 1 4 4 6 3 3 5 2 2 4 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 5 8 8 4 9 9 109.936 107.7707 107.9368 112.4616 110.1587 108.4408 123.2509 117.1064 119.6334 123.0377 112.5634 124.3988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 7 7 3 3 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 5 8 5 8 2 9 2 9 -120.0277 61.0847 0.0563 -178.8313 121.1475 -57.74 -179.5696 0.5839 -0.7089 179.4447 estimate D2E/DX2|estimate D2E/DX2|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 40 100 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 9 9 9 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= 1081 NPrTT= 4966 LenC2= 1012 LenP2D= 3533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.01805 0.02921 0.03927 0.05776 0.07437 0.13860 0.15082 0.16069 0.16379 0.19320 0.20840 0.22280 0.24178 0.27777 0.33884 0.34413 0.34615 0.35431 0.37519 0.61003 RFO step: Lambda=-8.51642003D-07. 1 2 3 0.00137169 0.00000122 0.00000000 0.00000111 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.62523 3.42149 2.82217 2.07710 2.07760 2.55606 2.07041 2.06472 1.92449 1.83539 1.80488 1.98190 1.96789 1.93617 2.12281 2.05444 2.10594 2.13493 1.95660 2.19165 -1.96770 1.17316 0.08681 -3.05552 2.30798 -0.83435 -3.12585 0.01876 0.01650 -3.12208 0.00008 -0.00033 0.00000 0.00006 0.00007 0.00024 0.00011 0.00011 0.00005 0.00003 0.00001 -0.00006 -0.00001 -0.00001 0.00010 -0.00006 -0.00005 0.00016 0.00015 -0.00031 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00044 -0.00076 -0.00023 -0.00004 -0.00008 0.00000 0.00000 -0.00005 -0.00019 -0.00025 -0.00017 0.00025 0.00012 0.00017 0.00035 0.00005 -0.00040 0.00001 -0.00001 0.00000 0.00169 0.00117 0.00141 0.00089 0.00196 0.00144 -0.00125 -0.00060 -0.00071 -0.00006 -0.00035 -0.00144 -0.00004 0.00014 0.00016 0.00035 0.00026 0.00027 0.00028 0.00043 0.00044 -0.00044 -0.00016 -0.00041 0.00052 -0.00030 -0.00021 0.00077 0.00112 -0.00189 0.00086 0.00142 0.00132 0.00188 0.00024 0.00080 0.00199 -0.00033 0.00141 -0.00091 0.00009 -0.00220 -0.00027 0.00009 0.00008 0.00035 0.00027 0.00022 0.00010 0.00019 0.00026 -0.00019 -0.00005 -0.00024 0.00086 -0.00025 -0.00061 0.00078 0.00111 -0.00189 0.00255 0.00259 0.00273 0.00277 0.00219 0.00223 0.00074 -0.00093 0.00070 -0.00098 3.62532 3.41930 2.82190 2.07720 2.07768 2.55641 2.07068 2.06494 1.92459 1.83557 1.80514 1.98171 1.96784 1.93593 2.12367 2.05419 2.10532 2.13571 1.95771 2.18976 -1.96515 1.17575 0.08954 -3.05275 2.31017 -0.83212 -3.12510 0.01782 0.01721 -3.12305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000112 0.003429 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115496e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 5 3 5 4 6 7 5 8 9 1.9184 1.8106 1.4934 1.0992 1.0994 1.3526 1.0956 1.0926 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 4 4 6 3 3 5 2 2 4 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 5 8 8 4 9 9 110.2653 105.1599 103.4121 113.5544 112.7517 110.9346 121.6282 117.7106 120.6612 122.3226 112.1047 125.5726 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 6 6 7 7 3 3 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 5 8 5 8 2 9 2 -112.7409 67.2169 4.9736 -175.0686 132.2374 -47.8047 -179.0979 1.0746 0.9455 -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 0 106.9381 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1.27947 5.85782 5.88150 5.88804 5.89361 5.90098 5.90744 8.63543 8.72231 22.32012 22.54246 22.66227 217.51421 217.61648 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 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 -100.71736 -100.69575 -9.96348 -9.96329 -9.92939 -9.19843 -9.17651 -7.02363 -7.01062 -7.00959 -7.00217 -6.98829 -6.98800 -0.83142 -0.80615 -0.70712 -0.60766 -0.53544 -0.45047 -0.44271 -0.40867 -0.37814 -0.35834 -0.33691 -0.28093 -0.26430 -0.25863 -0.23221 -0.05425 0.00786 0.03549 0.08929 0.10854 0.12584 0.15577 0.22983 0.23337 0.24807 0.26614 0.30376 0.31552 0.32437 0.36067 0.38308 0.46933 0.51632 0.54872 0.62240 0.63935 0.66715 0.70073 0.71289 0.72034 0.79394 0.87845 0.91524 0.94355 1.05309 1.14313 1.22231 1.27947 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-0.02552 0.00420 -0.00195 -0.00111 0.00482 0.03039 0.04502 0.03031 -0.00141 0.00080 0.00586 0.00894 0.00017 0.00006 0.00072 0.00140 0.00048 0.00462 0.00160 -0.00037 -0.00007 -0.00186 -0.00033 0.00061 0.00008 -0.00652 -0.00895 0.01290 -0.03499 -0.05105 0.00188 0.04464 -0.03817 0.03588 -0.10693 0.00979 -0.15333 0.01810 -0.00046 0.01509 0.00066 -0.11598 -0.09875 0.32427 0.74303 -0.30608 0.06950 -0.59326 -0.10748 1.37804 1.73620 -1.81224 0.06247 0.14722 0.65721 -0.12676 -3.17692 0.16625 0.18955 -0.05443 1.59992 -0.15263 -0.45425 0.46063 0.04916 -0.45174 0.23376 0.59389 -0.71715 -0.32616 -1.06990 3.98884 -1.98547 -0.00342 0.18502 0.00892 -0.03090 0.03426 0.01457 -0.21229 -0.28961 -0.07339 -0.02799 0.02445 -0.04296 -0.06133 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 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74382 1.22406 0.97362 1.01248 1.08246 0.91863 1.79396 1.79159 1.80311 0.22810 0.22811 0.22751 0.81096 0.78325 0.92585 0.77491 0.70470 0.96712 0.74381 1.22406 0.97383 1.01132 1.08975 0.91612 1.78728 1.79956 1.80210 0.22778 0.22760 0.22713 0.73570 0.88274 0.91797 0.59616 0.89255 0.92316 1.17427 0.81419 0.73118 0.80465 0.83981 0.84778 0.98483 0.10779 0.11794 0.28078 1.17441 0.81424 0.75947 0.38465 0.88193 0.81796 0.90846 -0.08995 0.19362 0.10231 1.17442 0.81418 0.76764 0.59814 0.83421 0.83718 0.93786 0.03023 0.24875 0.21925 0.51293 0.21992 0.51122 0.21173 0.51263 0.22238 0.51520 0.20894 -0.0716 -1.8750 0.1565 1.8829 -50.4379 -43.2642 -41.3545 -2.1690 -1.1286 -1.4909 -5.4191 1.7547 3.6644 -2.1690 -1.1286 -1.4909 -6.0855 -17.2630 -0.7156 2.5149 -9.2122 -0.7053 -0.8432 -7.4430 0.0132 1.7435 -1192.7986 -118.8261 -70.8076 -13.3016 -3.3011 -8.0094 2.2290 -8.1863 -1.4181 -205.5477 -205.5119 -30.3720 -0.1046 -2.7894 -3.6953 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:4,5,3,2,1/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; 0.000000 5.311213 0.000000 1.918391 4.181225 0.000000 2.809844 2.779683 1.493429 0.000000 3.793214 1.810576 2.485661 1.352611 0.000000 2.447697 4.455962 1.099155 2.179548 2.647567 0.000000 2.422266 4.864941 1.099418 2.170028 3.290931 1.811190 0.000000 3.153162 2.938827 2.225400 1.095614 2.131053 3.141247 2.557987 0.000000 4.101341 2.441473 2.797773 2.177793 1.092602 2.503558 3.676569 3.136821 0.000000 12.7380344 0.9307565 0.8994047 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1081 NPrTT= 4966 LenC2= 1011 LenP2D= 3479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1036.37654536060 -1036.38871263181 -0.012167271204 -1036.44483262782 -0.056119996014 -1036.44725341720 -0.002420789375 -1036.46863740606 -0.021383988865 -1036.46893080107 -0.000293395007 -1036.46895153142 -0.000020730351 -1036.46895191065 -0.000000379235 -1036.46903466071 -0.000082750059 -1036.46903472809 -0.000000067377 -1036.46903471769 0.000000010401 -1036.46903473101 -0.000000013325 -1036.46903473171 -0.000000000692 -1036.46903473173 -0.000000000029 -1036.46903473174 -0.000000000003 -1036.46903473 15 1.033733276236e+03 -2.940364884992e+03 6.286309212522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81734335e-02 -7.37676228e-01 6.15814318e-02 1 2 3 4 5 6 7 8 9 17 17 6 6 6 1 1 1 1 0.033578108 0.032564787 0.002648334 -0.042335431 0.016842895 -0.011997910 -0.026441750 -0.027244178 -0.001609745 0.007835937 -0.002851533 -0.006392254 0.021617558 -0.013628555 0.016050003 -0.001913434 -0.002456552 0.003669525 0.003697956 -0.002937654 -0.003880131 0.001026251 0.003552225 -0.005637568 0.002934805 -0.003841436 0.007149746 0.042335431 0.016170858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.47922150787 -1036.47925299213 -0.000031484266 -1036.47925259367 0.000000398462 -1036.47925351438 -0.000000920706 -1036.47925353593 -0.000000021553 -1036.47925355596 -0.000000020026 -1036.47925355686 -0.000000000900 -1036.47925355690 -0.000000000044 -1036.47925355691 -0.000000000008 -1036.47925356 9 1.033288873079e+03 -2.923927523004e+03 6.207318270837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 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 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 -100.718907 -100.690019 -9.979969 -9.975590 -9.943215 -9.197759 -9.168470 -7.023482 -7.010123 -7.009209 -6.994426 -6.980668 -6.980368 -0.809673 -0.775593 -0.709611 -0.616418 -0.537712 -0.450527 -0.439587 -0.395409 -0.370426 -0.360423 -0.326091 -0.281862 -0.261580 -0.256064 -0.240668 -0.081896 -0.028096 -0.003853 0.084165 0.100589 0.118055 0.150857 0.228137 0.232365 0.243637 0.262365 0.302018 0.312764 0.320947 0.357107 0.379853 0.468948 0.502198 0.525691 0.619957 0.639612 0.664458 0.698410 0.715049 0.715803 0.783732 0.864748 0.908645 0.935873 1.053682 1.120296 1.200584 1.252558 5.856370 5.879568 5.886270 5.896500 5.902062 5.916112 8.612676 8.682085 22.304145 22.524239 22.639768 217.481300 217.565013 137.017018 137.017185 15.957479 15.958340 15.956497 21.398112 21.398538 20.479197 20.497348 20.498103 20.479825 20.497639 20.497997 2.351065 2.401483 2.514980 2.124877 1.339799 1.420804 1.265950 1.531993 1.771377 1.525436 1.816649 2.365848 2.270264 2.331784 1.958850 2.013041 2.450222 2.150752 1.025661 1.195849 1.256281 1.327956 1.340661 1.147650 1.154565 1.345303 1.338686 1.443086 1.190544 1.999007 1.744707 1.924657 3.029763 3.111934 3.206904 2.985881 3.264448 3.256087 3.169010 3.228501 2.982005 3.051652 3.232255 3.549492 2.661144 2.891472 2.676862 2.789525 16.518144 16.519849 16.574661 16.521574 16.521146 16.564261 34.741357 34.792161 57.397333 57.396823 57.393111 561.657334 561.777473 1.033288873079D+03 PT126.300S 2017-04-28T11:27:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H 0.005752 0.021376 -0.703232 0.052912 -0.461862 0.267145 0.277050 0.264997 0.275863 0.00000 -9.19776 -9.16847 -7.02348 -7.01012 -7.00921 -6.99443 -6.98067 -6.98037 -0.80967 -0.77559 -0.70961 -0.61642 -0.53771 -0.45053 -0.43959 -0.39541 -0.37043 -0.36042 -0.32609 -0.28186 -0.26158 -0.25606 -0.24067 -0.08190 -0.02810 -0.00385 0.08416 0.10059 0.11805 0.15086 0.22814 0.23236 0.24364 0.26236 0.30202 0.31276 0.32095 0.35711 0.37985 0.46895 0.50220 0.52569 0.61996 0.63961 0.66446 0.69841 0.71505 0.71580 0.78373 0.86475 0.90864 0.93587 1.05368 1.12030 1.20058 1.25256 5.85637 5.87957 5.88627 5.89650 5.90206 5.91611 8.61268 8.68209 22.30415 22.52424 22.63977 217.48130 217.56501 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 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 -100.71891 -100.69002 -9.97997 -9.97559 -9.94322 -9.19776 -9.16847 -7.02348 -7.01012 -7.00921 -6.99443 -6.98067 -6.98037 -0.80967 -0.77559 -0.70961 -0.61642 -0.53771 -0.45053 -0.43959 -0.39541 -0.37043 -0.36042 -0.32609 -0.28186 -0.26158 -0.25606 -0.24067 -0.08190 -0.02810 -0.00385 0.08416 0.10059 0.11805 0.15086 0.22814 0.23236 0.24364 0.26236 0.30202 0.31276 0.32095 0.35711 0.37985 0.46895 0.50220 0.52569 0.61996 0.63961 0.66446 0.69841 0.71505 0.71580 0.78373 0.86475 0.90864 0.93587 1.05368 1.12030 1.20058 1.25256 5.85637 5.87957 5.88627 5.89650 5.90206 5.91611 8.61268 8.68209 22.30415 22.52424 22.63977 217.48130 217.56501 0.00000 0.39718 0.00000 0.00000 0.00000 0.00002 -0.11685 0.00000 0.00000 0.00000 -0.00114 -0.00003 -0.00001 0.00578 0.02365 0.02168 -0.01564 0.00304 0.00192 0.00106 -0.00524 -0.00628 0.00112 0.00129 -0.00006 -0.00012 0.00005 -0.00091 0.00630 -0.00236 -0.00613 -0.00309 -0.00168 -0.00023 -0.00049 -0.00127 0.00057 -0.00277 -0.00178 -0.00064 0.00056 -0.00110 0.00351 -0.00476 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0.18399 0.15805 0.01300 -0.11374 -0.07464 -0.07510 0.07641 0.04270 -0.00862 -0.05210 -0.03365 0.04415 -0.09745 -0.30936 0.33687 -0.26085 -0.36657 0.13342 0.25818 -1.39448 0.00295 0.00027 0.02230 -0.00336 -0.01410 -0.01960 0.02294 0.03389 0.03599 0.01142 -0.00631 0.00370 0.00640 0.00016 0.00001 0.00147 0.00214 0.00073 0.00451 0.00022 -0.00008 0.00014 0.00047 -0.00021 -0.00128 -0.00117 -0.01076 -0.01128 0.00194 -0.00495 0.06932 -0.06493 -0.00247 0.00914 -0.03938 -0.15538 0.00734 -0.01289 0.00314 -0.07691 0.00942 0.00387 -0.22199 0.08035 0.33478 -0.90129 -0.13639 0.41398 1.43747 0.30627 -0.36086 0.04281 -0.69276 -0.35741 2.67400 1.04454 -0.88439 -2.89802 -0.28130 0.70428 0.19996 1.28352 -0.11172 0.28080 -0.84597 0.47126 0.66540 0.33505 -0.91370 0.80219 0.92149 -0.92390 0.07417 4.36709 -0.02107 -0.02938 -0.00316 -0.02767 0.19461 0.02762 -0.10710 -0.30929 -0.11247 -0.05756 0.04025 -0.01950 -0.06448 -0.00002 -0.00001 -0.00029 -0.00019 -0.00039 -0.00058 -0.00017 -0.00007 0.00001 0.00016 0.00001 0.00003 0.00002 0.05278 -0.00415 -0.04130 -0.07845 -0.17777 -0.04623 0.16153 -0.02407 0.00499 -0.15144 -0.00215 -0.09193 -0.00533 0.00246 -0.00145 0.00153 -0.03583 0.04122 -0.11809 0.05612 -0.00505 -0.00035 -0.04465 -0.07376 0.08436 0.16904 -0.14652 0.00234 -0.03949 0.07380 0.05003 -0.10307 -0.14086 -0.01340 0.02110 0.03839 0.00137 -0.01283 0.03806 0.06179 0.27331 -0.14101 -0.06926 0.24622 0.11240 0.43717 -1.41065 -0.26622 -0.00034 -0.01792 0.00848 -0.00156 -0.00453 0.00303 0.02422 0.04113 0.03055 -0.00118 0.00158 0.00460 0.00816 0.00015 0.00006 0.00082 0.00128 0.00058 0.00412 0.00161 -0.00017 -0.00008 -0.00165 -0.00040 -0.00051 0.00012 -0.00460 -0.01044 -0.01147 -0.03545 -0.06061 -0.01774 0.05693 -0.03709 0.00678 -0.12510 0.00774 -0.13845 -0.00403 0.00170 0.01613 0.00394 -0.12022 0.07585 -0.45785 0.71739 -0.45591 0.08815 -0.11832 -1.04041 1.25474 1.62111 -1.43246 0.12250 0.29717 0.67940 -0.01224 -3.11405 -0.01645 0.28338 0.26463 1.56694 0.04681 -0.43900 -0.46969 -0.25732 -0.37472 0.31486 0.45848 -0.75283 -0.10558 -1.57989 3.77986 1.71790 -0.00058 0.15583 -0.00753 -0.02986 0.03488 0.03319 -0.18617 -0.25978 -0.07804 -0.02613 0.02322 -0.03722 -0.05541 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 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74384 1.22402 0.97403 1.01268 1.08221 0.92958 1.79329 1.79119 1.80258 0.22874 0.22877 0.22797 0.79512 0.77026 0.91435 0.81382 0.75209 0.98237 0.74384 1.22402 0.97425 1.01147 1.09090 0.92398 1.78591 1.79944 1.80201 0.22839 0.22795 0.22741 0.71155 0.87708 0.91350 0.62832 0.91225 0.93886 1.17445 0.81416 0.73487 0.81097 0.81923 0.80021 0.97420 0.11920 0.14324 0.25826 1.17444 0.81427 0.76250 0.40022 0.87119 0.80825 0.91517 -0.09800 0.19022 0.09161 1.17458 0.81416 0.76654 0.63557 0.79391 0.80742 0.92860 0.03844 0.25272 0.19856 0.50993 0.22713 0.50789 0.21327 0.50780 0.22677 0.50825 0.22172 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H -0.066920 -0.021144 -0.648793 0.070120 -0.410493 0.262939 0.278840 0.265427 0.270025 0.00000 -8.67212066e-02 -8.39943776e-01 1.30111882e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2204 -2.1349 0.0331 2.1465 -51.8025 -43.5386 -41.0777 -2.6231 -1.5661 -1.5220 -6.3296 1.9343 4.3952 -2.6231 -1.5661 -1.5220 -5.9593 -19.9434 -4.4458 3.3413 -10.7803 -2.9287 -0.5746 -8.5436 -1.0386 1.9732 -1263.0113 -129.0558 -74.3147 -16.9269 -12.8909 -9.5058 -1.6691 -17.9350 -5.4634 -217.9278 -217.2012 -32.7915 -0.5992 -5.2156 -4.3174 0 -1036.4792536 7.695E-9 2.126E-4 -4.7058836,1.4381279,3.2677556,-1.9502306,-1.1643384,-1.1315751 C01 [X(C3H4Cl2)] -0.0867212 -0.8399438 0.0130112 @ 0.000060530 0.000052582 0.000010786 0.000290442 -0.000144377 0.000078454 0.000010067 0.000124914 -0.000072577 0.000281556 -0.000218925 0.000173453 -0.000812070 0.000392802 -0.000152647 -0.000044369 -0.000075660 0.000022717 0.000008350 -0.000063404 -0.000038628 -0.000005819 0.000037479 -0.000099731 0.000211313 -0.000105411 0.000078171 106.9381 AuxInfo=1/0/N:4,5,3,2,1/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000024883 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.9381 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15949.inp" -scrdir="/scratch/" chk=000024883-Freq.chk nprocshared=4 mem=3GB #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 000024883 1 2 3 4 5 6 7 8 9 35 35 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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| 0.000822 0.000214 0.005665 0.002344 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.675542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 233.4275758401 74 160 74 28 28 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:4,5,3,2,1/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; 0.000000 5.311212 0.000000 1.918391 4.181225 0.000000 2.809844 2.779682 1.493429 0.000000 3.793213 1.810576 2.485660 1.352611 0.000000 2.447698 4.455961 1.099155 2.179548 2.647567 0.000000 2.422267 4.864941 1.099418 2.170028 3.290931 1.811191 0.000000 3.153162 2.938827 2.225400 1.095614 2.131054 3.141248 2.557987 0.000000 4.101340 2.441472 2.797773 2.177793 1.092602 2.503558 3.676569 3.136821 0.000000 C3H4Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:4,5,3,2,1/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; 12.7380296 0.9307567 0.8994048 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= 1081 NPrTT= 4966 LenC2= 1011 LenP2D= 3479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 72 72 72 72 72 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1036.39819367069 -1036.40214737361 -0.003953702921 -1036.45397567978 -0.051828306170 -1036.46134378848 -0.007368108701 -1036.47867296544 -0.017329176960 -1036.47920169735 -0.000528731913 -1036.47924368345 -0.000041986100 -1036.47924438700 -0.000000703546 -1036.47925424256 -0.000009855559 -1036.47925430537 -0.000000062810 -1036.47925429335 0.000000012022 -1036.47925430843 -0.000000015080 -1036.47925430919 -0.000000000764 -1036.47925430922 -0.000000000028 -1036.47925430922 -0.000000000004 -1036.47925431 15 1.033288905196e+03 -2.923927649365e+03 6.207319140197e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 402653184 MDV= 398765481 LenX= 398765481 LenY= 398759564 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747259. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.29D-15 3.33D-09 XBig12= 1.78D+02 1.11D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.29D-15 3.33D-09 XBig12= 2.84D+01 1.07D+00. 27 vectors produced by pass 2 Test12= 4.29D-15 3.33D-09 XBig12= 1.73D-01 6.77D-02. 27 vectors produced by pass 3 Test12= 4.29D-15 3.33D-09 XBig12= 3.26D-04 3.59D-03. 19 vectors produced by pass 4 Test12= 4.29D-15 3.33D-09 XBig12= 6.43D-08 3.86D-05. 3 vectors produced by pass 5 Test12= 4.29D-15 3.33D-09 XBig12= 4.05D-12 3.61D-07. 1 vectors produced by pass 6 Test12= 4.29D-15 3.33D-09 XBig12= 4.71D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 131 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.660 -0.215 35.346 3.361 -2.284 33.977 157.396 -4.943 57.528 14.304 -4.314 56.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT75.300S 2017-04-28T11:28:11.000+02:00 -100.71890 -100.69002 -9.97997 -9.97559 -9.94321 -9.19775 -9.16847 -7.02348 -7.01012 -7.00920 -6.99443 -6.98067 -6.98037 -0.80967 -0.77559 -0.70961 -0.61642 -0.53771 -0.45053 -0.43959 -0.39541 -0.37043 -0.36042 -0.32609 -0.28186 -0.26158 -0.25606 -0.24067 -0.08190 -0.02810 -0.00385 0.08416 0.10059 0.11805 0.15086 0.22814 0.23236 0.24364 0.26237 0.30201 0.31276 0.32095 0.35710 0.37986 0.46895 0.50220 0.52569 0.61996 0.63962 0.66447 0.69842 0.71506 0.71581 0.78374 0.86475 0.90865 0.93587 1.05368 1.12030 1.20059 1.25255 5.85639 5.87958 5.88627 5.89650 5.90205 5.91612 8.61268 8.68209 22.30414 22.52424 22.63977 217.48130 217.56502 1-A. 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