Gaussian 09 GINC-KIMIK2069 CBGUSER 000136268 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.37248279999994 0 1 AuxInfo=1/0/N:8,7,2,5,6,3,4,1/E:(4,5)(6,7)/rA:8IClFFFFCC/rB:;;;;;s1s3s4;s2s5s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21273.inp" -scrdir="/scratch/" chk=000136268.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 000136268 1 2 3 4 5 6 7 8 127 35 19 19 19 19 12 12 126.9004000 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 5 3 1 1 1 1 0 0 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 1 2 3 4 5 6 7 7 8 7 7 8 8 8 2.0936 1.7737 1.3619 1.359 1.3609 1.357 1.5156 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 3 3 4 2 2 2 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 8 4 8 8 5 6 7 6 7 7 107.9811 109.3164 115.4335 106.0283 108.1263 109.527 108.3518 109.858 113.4704 106.1922 108.3918 110.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 5 6 2 5 6 2 5 6 58.5738 178.9778 -65.1595 179.5952 -60.0008 55.8619 -65.2947 55.1093 170.972 estimate D2E/DX2|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 38 100 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 8 8 8 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= 1326 NPrTT= 6593 LenC2= 1262 LenP2D= 4559. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 5.15D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.08218 0.08424 0.09217 0.09336 0.15691 0.21185 0.25000 0.25000 0.25002 0.25182 0.27600 0.29139 0.32186 0.46647 0.52720 0.53314 0.53996 RFO step: Lambda=-4.89743127D-06. 1 2 3 0.00211622 0.00000240 0.00000000 0.00000268 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 4.15767 3.48034 2.67044 2.66391 2.66401 2.65590 2.96811 1.90675 1.92120 1.98966 1.87248 1.87704 1.89275 1.90120 1.91444 1.96183 1.87440 1.89746 1.91236 1.15560 -3.02140 -0.97773 -3.01083 -0.90464 1.13903 -0.99113 1.11505 -3.12446 -0.00061 -0.00003 -0.00002 0.00037 -0.00079 -0.00002 -0.00050 -0.00006 -0.00012 -0.00001 -0.00038 0.00025 0.00030 -0.00017 -0.00022 -0.00008 -0.00050 0.00044 0.00051 -0.00002 0.00001 -0.00005 0.00008 0.00011 0.00005 -0.00008 -0.00005 -0.00011 -0.00060 0.00040 0.00029 0.00039 0.00021 0.00039 -0.00075 0.00074 0.00033 -0.00043 -0.00040 -0.00009 -0.00016 0.00030 -0.00001 -0.00078 -0.00022 0.00044 0.00029 0.00288 0.00306 0.00321 0.00348 0.00366 0.00381 0.00288 0.00305 0.00321 -0.00334 0.00009 0.00009 0.00086 -0.00149 0.00005 -0.00122 0.00007 -0.00027 0.00042 -0.00225 0.00087 0.00100 -0.00063 -0.00084 -0.00002 -0.00227 0.00169 0.00197 -0.00136 -0.00102 -0.00167 -0.00038 -0.00004 -0.00069 -0.00205 -0.00171 -0.00236 -0.00394 0.00050 0.00039 0.00125 -0.00128 0.00044 -0.00197 0.00081 0.00006 -0.00001 -0.00266 0.00078 0.00084 -0.00033 -0.00085 -0.00080 -0.00249 0.00213 0.00227 0.00153 0.00204 0.00155 0.00310 0.00362 0.00312 0.00083 0.00134 0.00085 4.15373 3.48083 2.67083 2.66516 2.66273 2.65634 2.96614 1.90756 1.92126 1.98965 1.86982 1.87781 1.89360 1.90086 1.91359 1.96103 1.87191 1.89959 1.91463 1.15712 -3.01936 -0.97618 -3.00772 -0.90102 1.14216 -0.99031 1.11640 -3.12361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000791 0.000300 0.005733 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.173779e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 6 7 7 8 7 7 8 8 8 2.2001 1.8417 1.4131 1.4097 1.4097 1.4054 1.5707 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 3 3 4 2 2 2 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 8 4 8 8 5 6 7 6 7 7 109.2486 110.0764 113.9993 107.2849 107.5464 108.4468 108.9305 109.6891 112.4045 107.3952 108.7164 109.5703 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 5 6 2 5 6 2 5 66.2107 -173.1137 -56.0198 -172.5076 -51.832 65.2618 -56.7878 63.8878 -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 = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 262.37248279999994 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-0.03010 -0.03569 -0.00865 0.04355 -0.08818 0.10078 -0.04645 0.12485 -0.00016 0.00148 -0.00056 0.00037 0.00000 0.00212 0.00034 -0.00461 0.00010 0.00096 -0.00128 -0.01637 0.00765 0.01262 -0.00822 -0.02679 -0.01826 0.02283 0.03453 -0.02589 0.00133 0.05550 0.02504 -0.02848 0.02215 0.12473 -0.05927 0.04503 0.06204 -0.02151 -0.02695 0.03086 -0.00022 0.06137 -0.01257 -0.02049 0.03535 -0.26927 -0.22650 -0.15911 0.06939 0.02255 0.02294 0.31275 -0.81560 0.13545 0.19746 0.49638 0.83881 -0.28916 2.33044 0.46795 -0.22998 -0.16554 -0.12420 0.59044 -0.48711 -0.02909 -0.21804 -0.09543 -0.17563 0.02579 -0.13311 -0.55276 0.07044 -0.63852 0.06439 0.48027 1.42242 1.04517 0.43864 1.77952 0.14137 -1.05025 0.84074 0.35360 -0.40693 -0.14485 0.02274 -0.01907 0.30729 -0.12293 -0.08962 0.06013 -0.12155 0.09771 0.04082 -0.04619 0.06696 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 1.03803 0.95026 0.91715 0.87021 1.06557 0.59602 0.49653 0.79012 0.01463 0.01426 0.01589 0.74387 1.22397 0.97473 1.01057 1.10552 0.88237 1.80012 1.78972 1.79783 0.22707 0.22773 0.22702 0.89534 0.76434 0.86828 0.87446 0.63806 0.81565 1.13101 0.86124 1.03098 0.90413 1.39404 1.20042 1.33113 0.46361 0.35078 0.43615 1.13100 0.86124 1.03117 0.90301 1.41210 1.38648 1.12778 0.47458 0.46887 0.30395 1.13101 0.86123 1.03191 0.90155 1.32969 1.20204 1.39342 0.43226 0.33962 0.47172 1.13100 0.86124 1.03203 0.90054 1.40594 1.41286 1.10811 0.47489 0.47281 0.28468 1.17465 0.81397 0.78913 0.54087 0.91727 0.79775 0.70369 0.05686 0.12438 0.10550 1.17463 0.81391 0.79589 0.46456 0.89762 0.78550 0.74167 0.07231 0.10800 0.10433 -0.6594 -1.6798 0.0316 1.8049 -63.6247 -63.1731 -66.7786 2.4648 -1.6094 -0.2570 0.9008 1.3524 -2.2532 2.4648 -1.6094 -0.2570 49.5326 84.5966 -1.3781 12.6775 19.6321 1.9468 19.9983 30.0699 0.4483 4.5026 -852.7199 -520.9836 -273.0350 -49.2518 48.3812 -57.7119 -2.8029 54.1221 1.8076 -208.9390 -192.0275 -132.3531 -6.5235 8.7246 -24.6782 0 0 0 0 0 0 0 0 262.37248279999994 AuxInfo=1/0/N:8,7,2,5,6,3,4,1/E:(4,5)(6,7)/rA:8IClFFFFCC/rB:;;;;;s1s3s4;s2s5s6s7;/rC:;;;;;;;; 0.000000 3.769741 0.000000 2.981197 4.067739 0.000000 2.992855 3.095842 2.273311 0.000000 4.434539 2.657795 2.715240 2.845276 0.000000 3.382310 2.666711 2.857288 3.642890 2.268760 0.000000 2.200146 2.839708 1.413136 1.409683 2.423904 2.433324 0.000000 3.180978 1.841716 2.408776 2.419787 1.409733 1.405441 1.570655 0.000000 1.5029779 0.6495950 0.5798917 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 89 89 89 89 89 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 1326 NPrTT= 6593 LenC2= 1254 LenP2D= 4490. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 6.30D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 88 88 88 88 88 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -946.365634904236 -946.333718599943 0.031916304293 -946.493259172193 -0.159540572250 -946.494035010401 -0.000775838209 -946.494480387021 -0.000445376620 -946.494582364382 -0.000101977361 -946.494587071275 -0.000004706892 -946.494587646387 -0.000000575112 -946.494587668093 -0.000000021706 -946.494587670359 -0.000000002265 -946.494587670577 -0.000000000218 -946.494587670585 -0.000000000009 -946.494587671 12 9.361341152100e+02 -3.205442125501e+03 8.416451003290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976242. IVT= 43397 IEndB= 43397 NGot= 402653184 MDV= 394587773 LenX= 394587773 LenY= 394579411 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.59437374e-01 -6.60876926e-01 1.24212696e-02 1 2 3 4 5 6 7 8 53 17 9 9 9 9 6 6 -0.021776655 -0.030927421 0.010607052 0.010860500 -0.027184130 -0.017661935 -0.007869301 0.038399382 0.027447469 -0.001659036 0.008784640 -0.046358446 0.020754550 0.037399725 -0.014972935 0.003842090 -0.008112850 0.043041301 -0.003666908 -0.012225614 0.004764741 -0.000485240 -0.006133732 -0.006867246 0.046358446 0.021878818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.510544726653 -946.511026527709 -0.000481801057 -946.511006898566 0.000019629143 -946.511037104488 -0.000030205922 -946.511037177949 -0.000000073460 -946.511037270308 -0.000000092359 -946.511037271017 -0.000000000709 -946.511037271155 -0.000000000138 -946.511037271163 -0.000000000009 -946.511037271157 0.000000000006 -946.511037271 10 9.353400352917e+02 -3.171872442779e+03 8.255410709229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976242. IVT= 43397 IEndB= 43397 NGot= 402653184 MDV= 394587773 LenX= 394587773 LenY= 394579411 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= 4005 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 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 -100.759960 -24.345222 -24.342467 -24.341204 -24.339457 -10.173335 -10.157636 -9.238796 -7.065701 -7.050177 -7.050137 -1.214684 -1.194608 -1.152119 -1.146516 -0.841721 -0.747931 -0.685314 -0.614979 -0.559638 -0.551023 -0.540392 -0.507026 -0.487301 -0.430466 -0.410926 -0.404061 -0.400893 -0.393266 -0.388146 -0.378277 -0.343692 -0.325700 -0.322371 -0.277085 -0.275203 -0.137855 -0.094053 -0.041173 -0.028363 0.035472 0.037291 0.039230 0.059237 0.069279 0.098476 0.233581 0.270149 0.280949 0.307205 0.320133 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3.534516 3.430058 2.877300 6.251464 6.379249 6.335358 6.462742 16.511536 16.514190 16.552031 34.750297 2.769138 57.373362 57.370530 135.445637 135.437636 135.441195 135.435181 561.756381 9.353400352917D+02 PT135.800S 2017-07-10T20:27:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 I Cl F F F F C C 0.231344 0.133365 -0.103492 -0.100180 -0.094452 -0.084103 -0.024075 0.041593 0.00000 -10.17333 -10.15764 -9.23880 -7.06570 -7.05018 -7.05014 -1.21468 -1.19461 -1.15212 -1.14652 -0.84172 -0.74793 -0.68531 -0.61498 -0.55964 -0.55102 -0.54039 -0.50703 -0.48730 -0.43047 -0.41093 -0.40406 -0.40089 -0.39327 -0.38815 -0.37828 -0.34369 -0.32570 -0.32237 -0.27709 -0.27520 -0.13786 -0.09405 -0.04117 -0.02836 0.03547 0.03729 0.03923 0.05924 0.06928 0.09848 0.23358 0.27015 0.28095 0.30721 0.32013 0.35248 0.46582 0.55420 0.60661 0.62219 0.65576 0.68183 0.71041 0.71638 0.76894 0.79726 0.80964 0.83793 0.86190 0.89912 0.91789 0.94606 1.00080 1.01967 1.05488 1.13719 1.21749 1.69869 1.78600 1.90322 1.98806 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 1.04053 0.95140 0.91984 0.85135 1.04944 0.63024 0.52175 0.78686 0.01459 0.01284 0.01630 0.74389 1.22394 0.97503 1.01067 1.10758 0.89073 1.80005 1.79007 1.79628 0.22728 0.22806 0.22746 0.89183 0.76434 0.84475 0.88848 0.68335 0.80531 1.13106 0.86121 1.03356 0.91554 1.39542 1.16712 1.33527 0.47434 0.35607 0.45412 1.13106 0.86122 1.03356 0.91417 1.41133 1.39534 1.09275 0.48303 0.48242 0.31710 1.13107 0.86120 1.03448 0.91254 1.32546 1.17517 1.39735 0.44149 0.35112 0.48289 1.13106 0.86121 1.03412 0.91164 1.40919 1.40035 1.09163 0.48435 0.47616 0.30702 1.17492 0.81395 0.78888 0.57449 0.87572 0.75331 0.67843 0.06071 0.13129 0.09669 1.17487 0.81389 0.79259 0.51388 0.86104 0.74602 0.71780 0.06687 0.10285 0.10238 Mulliken charges: 1 1 2 3 4 5 6 7 8 I Cl F F F F C C 0.204870 0.100885 -0.123724 -0.121970 -0.112768 -0.106718 0.051605 0.107818 0.00000 -2.87392347e-01 -6.67675589e-01 4.08368473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7305 -1.6971 0.1038 1.8505 -63.6217 -63.3220 -66.8354 2.6913 -2.1330 -0.4889 0.9714 1.2710 -2.2424 2.6913 -2.1330 -0.4889 51.0628 85.1552 -4.6377 12.5913 19.2218 1.7034 20.4433 30.1390 -0.1410 5.8211 -904.0809 -543.8715 -310.9339 -55.6905 65.3554 -63.2503 2.0874 73.5796 9.3824 -219.3711 -204.8188 -140.2628 -7.1379 11.9646 -26.3420 0 -946.5110373 5.407E-9 4.218E-4 0.7221826,0.9449752,-1.6671578,2.0009353,-1.585843,-0.3634743 C01 [X(C2Cl1F4I1)] -0.2873923 -0.6676756 0.0408368 @ 0.000346160 0.000455034 -0.000215975 0.000015258 0.000017311 0.000045635 -0.000106658 0.000077727 -0.000226212 -0.000218513 0.000276972 -0.000300075 -0.000168859 -0.000747642 0.000380290 0.000335019 0.000101846 -0.000046519 0.000480152 -0.000959107 0.000664856 -0.000682559 0.000777860 -0.000302000 262.37248279999994 AuxInfo=1/0/N:8,7,2,5,6,3,4,1/E:(4,5)(6,7)/rA:8IClFFFFCC/rB:;;;;;s1s3s4;s2s5s6s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000136268 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2ClF4I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.37248279999994 0 1 AuxInfo=1/0/N:8,7,2,5,6,3,4,1/E:(4,5)(6,7)/rA:8IClFFFFCC/rB:;;;;;s1s3s4;s2s5s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6777.inp" -scrdir="/scratch/" chk=000136268-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 000136268 1 2 3 4 5 6 7 8 127 35 19 19 19 19 12 12 126.9004000 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 5 3 1 1 1 1 0 0 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| 0.000911 0.000422 0.010087 0.004547 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.317485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.4802761220 89 199 89 36 36 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 262.37248279999994 AuxInfo=1/0/N:8,7,2,5,6,3,4,1/E:(4,5)(6,7)/rA:8IClFFFFCC/rB:;;;;;s1s3s4;s2s5s6s7;/rC:;;;;;;;; 0.000000 3.769740 0.000000 2.981198 4.067738 0.000000 2.992855 3.095842 2.273311 0.000000 4.434539 2.657795 2.715240 2.845276 0.000000 3.382310 2.666712 2.857288 3.642890 2.268761 0.000000 2.200146 2.839708 1.413135 1.409683 2.423905 2.433324 0.000000 3.180977 1.841716 2.408776 2.419787 1.409734 1.405442 1.570655 0.000000 C2ClF4I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 262.37248279999994 AuxInfo=1/0/N:8,7,2,5,6,3,4,1/E:(4,5)(6,7)/rA:8IClFFFFCC/rB:;;;;;s1s3s4;s2s5s6s7;/rC:;;;;;;;; 1.5029776 0.6495951 0.5798918 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= 1326 NPrTT= 6593 LenC2= 1254 LenP2D= 4490. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 6.30D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 88 88 88 88 88 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -946.351878652842 -946.262546687566 0.089331965277 -946.508676751735 -0.246130064169 -946.510134305613 -0.001457553878 -946.510808001426 -0.000673695813 -946.511019460372 -0.000211458946 -946.511028357859 -0.000008897487 -946.511029602788 -0.000001244929 -946.511029638062 -0.000000035274 -946.511029642569 -0.000000004507 -946.511029643394 -0.000000000825 -946.511029643441 -0.000000000046 -946.511029643451 -0.000000000010 -946.511029643 13 9.353401425529e+02 -3.171872611705e+03 8.255411633870e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8976382. IVT= 43537 IEndB= 43537 NGot= 402653184 MDV= 394587633 LenX= 394587633 LenY= 394579271 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653011 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8934018. 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 7.07D-15 3.70D-09 XBig12= 1.03D+02 7.10D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.07D-15 3.70D-09 XBig12= 1.97D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 7.07D-15 3.70D-09 XBig12= 2.00D-01 1.16D-01. 24 vectors produced by pass 3 Test12= 7.07D-15 3.70D-09 XBig12= 6.25D-04 4.39D-03. 24 vectors produced by pass 4 Test12= 7.07D-15 3.70D-09 XBig12= 2.81D-07 8.14D-05. 7 vectors produced by pass 5 Test12= 7.07D-15 3.70D-09 XBig12= 1.09D-10 1.39D-06. 3 vectors produced by pass 6 Test12= 7.07D-15 3.70D-09 XBig12= 1.73D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 130 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.151 11.264 50.544 -7.252 2.527 35.536 113.675 35.957 98.716 -20.554 7.427 64.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.800S 2017-07-10T20:28:11.000+02:00 -100.75997 -24.34522 -24.34247 -24.34120 -24.33944 -10.17334 -10.15763 -9.23880 -7.06571 -7.05018 -7.05014 -1.21468 -1.19461 -1.15212 -1.14651 -0.84172 -0.74793 -0.68531 -0.61498 -0.55964 -0.55102 -0.54039 -0.50703 -0.48730 -0.43046 -0.41092 -0.40406 -0.40089 -0.39327 -0.38814 -0.37827 -0.34369 -0.32570 -0.32236 -0.27708 -0.27520 -0.13785 -0.09405 -0.04117 -0.02836 0.03544 0.03727 0.03921 0.05924 0.06928 0.09848 0.23360 0.27015 0.28095 0.30720 0.32016 0.35248 0.46582 0.55420 0.60663 0.62223 0.65577 0.68184 0.71038 0.71638 0.76895 0.79727 0.80965 0.83794 0.86191 0.89912 0.91788 0.94607 1.00081 1.01965 1.05491 1.13721 1.21751 1.69868 1.78599 1.90319 1.98805 5.83301 5.84253 5.85385 8.61349 11.84549 22.17753 22.34759 52.84794 52.87813 52.93179 52.94364 217.50301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 I Cl F F F F C C 0.204832 0.100884 -0.123720 -0.121982 -0.112760 -0.106717 0.051680 0.107783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I Cl F F F F C C 0.204832 0.100884 -0.123720 -0.121982 -0.112760 -0.106717 0.051680 0.107783 0.00000 -5.08723506e-01 -5.20774226e-01 -7.78760077e-03 6.51508304e+01 1.12641977e+01 5.05437303e+01 -7.25215509e+00 2.52715565e+00 3.55357623e+01 -10.7621 -0.0016 -0.0014 0.0012 8.0368 12.3159 54.6349 112.7133 174.3078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5939 112.7092 174.3076 233.7940 241.1998 276.9302 289.1256 339.7937 386.2276 422.6441 522.5815 579.5923 787.2442 911.6590 969.5439 1010.8972 1035.3439 1121.8990 23.4066 30.2505 21.2282 23.5090 20.4772 20.0104 19.7033 18.3998 23.4451 19.0604 16.9965 17.6333 13.0468 13.1135 13.3722 13.1653 13.4942 12.4944 0.0411 0.2264 0.3800 0.7571 0.7019 0.9042 0.9704 1.2517 2.0606 2.0060 2.7348 3.4900 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