Gaussian 09 GINC-KIMIK2064 CBGUSER 000012664 EM64L-G09RevD.01 21-Apr-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 135.04740959999998 0 1 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27630.inp" -scrdir="/scratch/" chk=000012664.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 000012664 1 2 3 4 5 6 7 8 9 19 19 19 14 14 14 12 12 12 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1 1 1 2 2 2 0 0 0 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 1 2 3 4 4 5 5 6 6 7 8 9 7 8 7 9 8 9 1.3435 1.3434 1.3435 1.3429 1.3428 1.3427 1.3428 1.3428 1.3427 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 7 7 8 1 1 4 2 2 4 3 3 5 4 5 6 7 7 7 8 8 8 9 9 9 8 9 9 4 5 5 4 6 6 5 6 6 113.3602 113.3621 113.3689 116.679 116.6849 126.636 116.6762 116.6889 126.6349 116.6829 116.6793 126.6378 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 8 8 7 7 9 9 7 7 9 9 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 7 7 9 9 8 8 9 9 1 5 2 6 1 4 3 6 2 4 3 5 -179.9955 0.0103 179.981 -0.01 179.9909 -0.015 -179.9861 0.0203 -179.9767 0.0143 179.9864 -0.02 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 43 100 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= 1485 NPrTT= 8190 LenC2= 1399 LenP2D= 5502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.51D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02448 0.02448 0.02449 0.02449 0.02449 0.02450 0.21841 0.25000 0.25000 0.25000 0.25000 0.25000 0.46725 0.51725 0.51731 0.56428 0.56446 0.56569 0.56584 0.56593 0.62451 RFO step: Lambda=-4.40410097D-07 EMin= 2.44758121D-02 1 2 0.00039347 0.00000030 0.00000040 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.58669 2.58671 2.58683 2.55485 2.55490 2.55475 2.55483 2.55482 2.55473 1.96247 1.96266 1.96263 2.02852 2.02843 2.22623 2.02866 2.02828 2.22625 2.02845 2.02861 2.22612 3.14125 -0.00009 3.14115 0.00042 -3.14150 -0.00016 3.14146 0.00015 -3.14116 -0.00042 -3.14120 0.00010 0.00022 0.00022 0.00021 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00033 0.00034 0.00033 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00031 -0.00031 -0.00032 -0.00016 -0.00016 0.00031 -0.00016 -0.00016 0.00031 -0.00016 -0.00016 0.00031 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00022 0.00021 0.00020 -0.00014 -0.00016 -0.00014 -0.00015 -0.00015 -0.00014 0.00015 0.00013 0.00013 0.00007 0.00007 -0.00014 0.00004 0.00010 -0.00014 0.00009 0.00004 -0.00013 0.00102 0.00015 0.00150 -0.00115 -0.00020 0.00067 0.00029 -0.00068 -0.00151 0.00114 -0.00109 -0.00012 0.00055 0.00054 0.00054 -0.00012 -0.00014 -0.00012 -0.00013 -0.00013 -0.00011 -0.00017 -0.00019 -0.00018 -0.00009 -0.00008 0.00017 -0.00011 -0.00006 0.00017 -0.00007 -0.00012 0.00019 0.00101 0.00015 0.00148 -0.00114 -0.00020 0.00066 0.00029 -0.00068 -0.00150 0.00113 -0.00108 -0.00011 2.58724 2.58725 2.58736 2.55473 2.55476 2.55464 2.55470 2.55469 2.55462 1.96231 1.96248 1.96245 2.02843 2.02835 2.22640 2.02854 2.02821 2.22643 2.02838 2.02850 2.22631 -3.14093 0.00005 -3.14055 -0.00072 3.14148 0.00050 -3.14143 -0.00052 3.14053 0.00071 3.14090 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000077 0.001634 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.455304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 5 5 6 6 7 8 9 7 8 7 9 8 9 1.3688 1.3688 1.3689 1.352 1.352 1.3519 1.352 1.3519 1.3519 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 7 7 8 1 1 4 2 2 4 3 3 5 4 5 6 7 7 7 8 8 8 9 9 9 8 9 9 4 5 5 4 6 6 5 6 6 112.4414 112.4523 112.4503 116.2256 116.2207 127.5537 116.2335 116.2116 127.5549 116.2217 116.2309 127.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 8 8 7 7 9 9 7 7 9 9 8 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 7 7 9 9 8 8 9 1 5 2 6 1 4 3 6 2 4 3 -180.0197 -0.0052 -180.0251 0.0238 180.0052 -0.0092 -180.0075 0.0088 180.0248 -0.0241 180.0222 -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 0 135.04740959999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; 0.000000 4.571080 0.000000 4.571211 4.571050 0.000000 2.286604 2.286376 4.024628 0.000000 2.286504 4.024520 2.286607 2.399701 0.000000 4.024518 2.286495 2.286447 2.399580 2.399580 0.000000 1.343466 3.473216 3.473255 1.342948 1.342745 2.681052 0.000000 3.473290 1.343380 3.473207 1.342808 2.681141 1.342763 2.244262 0.000000 3.473234 3.473129 1.343525 2.681103 1.342837 1.342701 2.244142 2.244130 0.000000 1.8786313 1.8785440 0.9392938 -14.09008 -10.12702 -10.12701 -10.12700 -1.20839 -1.20442 -1.20437 -1.03931 -0.92328 -0.92323 -0.69854 -0.69851 -0.62113 -0.58587 -0.53127 -0.53074 -0.53072 -0.47515 -0.47512 -0.41043 -0.41040 -0.39545 -0.39179 -0.38958 -0.34251 -0.34249 -0.29700 -0.29698 -0.13845 -0.13843 -0.00004 0.00035 0.06141 0.06145 0.13722 0.14143 0.14146 0.16680 0.22142 0.22143 0.26528 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-0.00014 -0.92143 -0.00033 -0.00034 -0.66203 -0.00017 0.00021 -0.00062 0.00058 -0.82814 0.44562 0.00037 -0.00006 0.00000 -0.00042 0.00002 -0.00011 0.00007 0.00013 -0.00006 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13101 0.86125 1.03579 0.89612 1.20718 1.34346 1.37037 0.34865 0.42188 0.47762 1.13101 0.86125 1.03578 0.89610 1.44522 1.10547 1.37037 0.47656 0.29392 0.47760 1.13101 0.86125 1.03578 0.89615 1.17350 1.37713 1.37037 0.33058 0.43998 0.47763 1.15969 0.83038 0.89363 0.70706 1.10720 0.95870 0.89215 0.19826 -0.01977 0.28654 1.15969 0.83038 0.89362 0.70690 0.90909 1.15692 0.89218 -0.09289 0.27126 0.28652 1.15969 0.83038 0.89360 0.70681 1.08273 0.98336 0.89221 0.16222 0.01615 0.28651 1.17436 0.81437 0.79308 0.22016 0.82277 0.87448 0.81008 0.07837 0.14203 0.16322 1.17436 0.81437 0.79307 0.22009 0.91316 0.78417 0.81010 0.18958 0.03083 0.16323 1.17436 0.81437 0.79307 0.22016 0.81000 0.88729 0.81010 0.06265 0.15775 0.16321 0.0000 0.0003 0.0003 0.0004 -56.0499 -56.0472 -44.9426 0.0013 -0.0001 0.0002 -3.7033 -3.7006 7.4040 0.0013 -0.0001 0.0002 0.4364 2.5290 -0.0007 -0.4346 -2.5249 0.0004 0.0010 0.0003 0.0014 -0.0007 -570.4256 -570.3934 -37.0294 0.0037 0.0018 0.0011 0.0014 0.0012 -0.0012 -190.1373 -91.4702 -91.4665 -0.0031 0.0000 0.0002 0 0 0 0 0 0 0 0 0 135.04740959999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; 0.000000 4.618575 0.000000 4.618369 4.618361 0.000000 2.310208 2.310338 4.067029 0.000000 2.310101 4.066774 2.310214 2.425604 0.000000 4.066815 2.310026 2.310283 2.425666 2.425516 0.000000 1.368815 3.500591 3.500584 1.351971 1.351917 2.698000 0.000000 3.500524 1.368827 3.500628 1.351994 2.697947 1.351950 2.247497 0.000000 3.500514 3.500410 1.368891 2.698138 1.351959 1.351904 2.247565 2.247520 0.000000 1.8437070 1.8435848 0.9218230 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= 87 87 87 87 87 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 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= 1485 NPrTT= 8190 LenC2= 1399 LenP2D= 5490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.42D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 87 87 87 87 87 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -577.285282610735 -577.266115280934 0.019167329801 -577.451704902171 -0.185589621237 -577.453031876908 -0.001326974737 -577.459707116939 -0.006675240031 -577.459729243584 -0.000022126644 -577.459720213323 0.000009030261 -577.459720171281 0.000000042042 -577.459720277629 -0.000000106347 -577.459720292743 -0.000000015114 -577.459720293700 -0.000000000957 -577.459720293845 -0.000000000145 -577.459720293851 -0.000000000006 -577.459720294 13 5.755334156592e+02 -2.232260159807e+03 6.435656051360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341480. IVT= 43948 IEndB= 43948 NGot= 402653184 MDV= 394222677 LenX= 394222677 LenY= 394214136 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31889114e-05 1.19031766e-04 1.13415879e-04 1 2 3 4 5 6 7 8 9 9 9 9 7 7 7 6 6 6 -0.016680062 -0.010967421 0.000000305 -0.001095347 0.020019312 0.000009777 0.017839163 -0.009002346 0.000000617 -0.010653534 0.005207741 -0.000016780 0.000707780 -0.011862351 -0.000030054 0.009964635 0.006584927 -0.000021704 0.011170557 0.007473892 0.000027933 0.000697551 -0.013453010 -0.000001996 -0.011950743 0.005999257 0.000031903 0.020019312 0.008954979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.461521872121 -577.461646717409 -0.000124845288 -577.461628341126 0.000018376283 -577.461671426700 -0.000043085573 -577.461672142546 -0.000000715847 -577.461672283969 -0.000000141423 -577.461672287543 -0.000000003574 -577.461672287520 0.000000000023 -577.461672287558 -0.000000000038 -577.461672288 9 5.752411830880e+02 -2.223659357829e+03 6.394808956642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341480. IVT= 43948 IEndB= 43948 NGot= 402653184 MDV= 394222677 LenX= 394222677 LenY= 394214136 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= 4095 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 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 -24.348353 -24.348351 -24.348338 -14.097053 -14.097040 -14.097029 -10.130204 -10.130194 -10.130182 -1.196193 -1.192068 -1.192040 -1.036917 -0.923924 -0.923905 -0.697384 -0.697363 -0.617095 -0.581056 -0.526321 -0.524554 -0.524549 -0.468310 -0.468291 -0.406865 -0.406852 -0.400154 -0.390206 -0.387867 -0.344393 -0.344384 -0.302500 -0.302482 -0.144417 -0.144404 -0.018107 -0.009468 0.044363 0.044423 0.127734 0.128320 0.128360 0.168145 0.217527 0.217531 0.266010 0.279796 0.279822 0.281500 0.281510 0.329268 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0.00002 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13104 0.86123 1.03634 0.90185 1.19870 1.33882 1.37156 0.35720 0.42746 0.48198 1.13104 0.86123 1.03634 0.90186 1.44362 1.09389 1.37156 0.48000 0.30466 0.48198 1.13104 0.86123 1.03634 0.90187 1.16401 1.37347 1.37157 0.33985 0.44485 0.48199 1.15976 0.83032 0.89741 0.72134 1.09710 0.95128 0.88917 0.19403 -0.01912 0.28650 1.15975 0.83032 0.89740 0.72122 0.90251 1.14597 0.88917 -0.09049 0.26540 0.28650 1.15975 0.83032 0.89740 0.72121 1.07300 0.97547 0.88917 0.15876 0.01615 0.28650 1.17441 0.81437 0.79345 0.23603 0.81444 0.86670 0.80370 0.07671 0.13913 0.16708 1.17441 0.81437 0.79345 0.23609 0.90576 0.77535 0.80367 0.18582 0.03005 0.16712 1.17441 0.81437 0.79344 0.23607 0.80149 0.87963 0.80368 0.06126 0.15458 0.16709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F N N N C C C -0.106179 -0.106178 -0.106224 -0.007781 -0.007755 -0.007741 0.113974 0.113919 0.113965 0.00000 -1.07654985e-04 1.15926048e-04 5.74518278e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.0003 0.0001 0.0004 -56.4087 -56.4094 -45.1201 -0.0001 0.0000 0.0011 -3.7626 -3.7633 7.5260 -0.0001 0.0000 0.0011 0.3305 1.8987 0.0000 -0.3281 -1.8980 -0.0014 0.0007 -0.0002 0.0017 0.0000 -582.0330 -582.0339 -37.3134 -0.0015 0.0022 -0.0077 -0.0012 0.0019 -0.0016 -194.0130 -93.2390 -93.2397 -0.0001 0.0008 -0.0014 0 -577.4616723 3.175E-9 1.365E-4 -2.7974253,-2.7979441,5.5953694,-0.0000971,0.0000132,0.0008404 C01 [X(C3F3N3)] -0.0001077 0.0001159 0.0000575 @ -0.000178420 -0.000126103 -0.000012412 -0.000025167 0.000214270 0.000030600 0.000193769 -0.000083967 -0.000014115 0.000062898 -0.000025321 0.000028399 0.000006408 0.000063325 -0.000020419 -0.000055152 -0.000027918 0.000028065 0.000278835 0.000180976 0.000032308 0.000017285 -0.000336471 -0.000108618 -0.000300455 0.000141209 0.000036191 135.04740959999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000012664 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.04740959999998 0 1 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27876.inp" -scrdir="/scratch/" chk=000012664-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 000012664 1 2 3 4 5 6 7 8 9 19 19 19 14 14 14 12 12 12 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1 1 1 2 2 2 0 0 0 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| 0.000361 0.000138 0.000533 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.344168e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 431.4755758834 90 216 90 33 33 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 0 135.04740959999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; 0.000000 4.618576 0.000000 4.618369 4.618362 0.000000 2.310209 2.310338 4.067030 0.000000 2.310101 4.066775 2.310214 2.425604 0.000000 4.066815 2.310026 2.310283 2.425666 2.425515 0.000000 1.368815 3.500592 3.500585 1.351972 1.351917 2.698000 0.000000 3.500524 1.368828 3.500628 1.351994 2.697947 1.351949 2.247497 0.000000 3.500514 3.500411 1.368891 2.698139 1.351958 1.351905 2.247565 2.247521 0.000000 C3F3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 135.04740959999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/CRV:1.3,2.3,3.3,7.2,8.2,9.2/rA:9FFFN2N2N2C3C3C3/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;/rC:;;;;;;;;; 1.8437066 1.8435846 0.9218228 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= 1485 NPrTT= 8190 LenC2= 1399 LenP2D= 5490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.42D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 87 87 87 87 87 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -577.281862291585 -577.254740468231 0.027121823354 -577.454485258115 -0.199744789884 -577.454070514085 0.000414744030 -577.456281942609 -0.002211428524 -577.461606472628 -0.005324530019 -577.461608461975 -0.000001989347 -577.461660649758 -0.000052187783 -577.461660676970 -0.000000027211 -577.461660701311 -0.000000024341 -577.461660739347 -0.000000038037 -577.461660741369 -0.000000002021 -577.461660741372 -0.000000000003 -577.461660741379 -0.000000000008 -577.461660741 14 5.752412213631e+02 -2.223659351864e+03 6.394808938763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341624. IVT= 44092 IEndB= 44092 NGot= 402653184 MDV= 394222533 LenX= 394222533 LenY= 394213992 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= 4095 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= 402653000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9307029. 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= 4095 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= 6.27D-15 3.33D-09 XBig12= 1.30D+02 6.84D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.27D-15 3.33D-09 XBig12= 4.67D+01 1.41D+00. 27 vectors produced by pass 2 Test12= 6.27D-15 3.33D-09 XBig12= 2.41D-01 1.47D-01. 27 vectors produced by pass 3 Test12= 6.27D-15 3.33D-09 XBig12= 5.53D-04 4.76D-03. 27 vectors produced by pass 4 Test12= 6.27D-15 3.33D-09 XBig12= 1.72D-07 8.85D-05. 12 vectors produced by pass 5 Test12= 6.27D-15 3.33D-09 XBig12= 6.97D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 6.27D-15 3.33D-09 XBig12= 1.56D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 149 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.409 -0.002 62.407 0.000 -0.001 22.480 140.189 -0.001 140.194 -0.002 -0.003 32.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT123.300S 2017-04-21T08:54:38.000+02:00 -24.34835 -24.34835 -24.34834 -14.09706 -14.09704 -14.09703 -10.13020 -10.13019 -10.13018 -1.19619 -1.19207 -1.19204 -1.03691 -0.92393 -0.92391 -0.69738 -0.69736 -0.61709 -0.58105 -0.52632 -0.52455 -0.52455 -0.46831 -0.46829 -0.40686 -0.40685 -0.40015 -0.39021 -0.38787 -0.34439 -0.34438 -0.30250 -0.30248 -0.14442 -0.14440 -0.01811 -0.00947 0.04436 0.04442 0.12774 0.12832 0.12835 0.16807 0.21752 0.21753 0.26600 0.27979 0.27982 0.28151 0.28152 0.32927 0.32929 0.33404 0.41866 0.47232 0.49767 0.49768 0.50801 0.57912 0.57917 0.59962 0.59964 0.63658 0.70378 0.70379 0.78736 0.80952 0.85245 0.87001 0.87003 0.87304 0.87305 1.00376 1.00381 1.03658 1.22839 1.26456 1.26463 1.81182 1.82366 1.82367 22.26355 22.30428 22.30429 31.38508 31.39529 31.39531 52.88622 52.89432 52.89433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F N N N C C C -0.106175 -0.106179 -0.106219 -0.007778 -0.007714 -0.007728 0.113905 0.113964 0.113923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F F N N N C C C -0.106175 -0.106179 -0.106219 -0.007778 -0.007714 -0.007728 0.113905 0.113964 0.113923 0.00000 -3.59848251e-05 -1.65397355e-04 5.78741900e-05 6.24090828e+01 -2.45375694e-03 6.24071390e+01 -3.16134938e-04 -6.55127596e-04 2.24803444e+01 -9.8976 -9.5752 -4.3053 0.0001 0.0008 0.0010 194.4281 194.6134 204.1420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 194.4278 194.6129 204.1420 338.9890 339.3292 534.2823 534.4609 587.8092 596.3392 689.8566 690.0360 779.3466 880.2617 984.3997 984.5857 1224.3326 1309.7019 1310.6628 1407.9325 1476.5563 1477.1860 14.7436 14.7435 16.0460 17.8220 17.8223 15.0367 15.0370 17.8689 14.0410 12.3912 12.3911 12.7551 14.0031 14.6600 14.6602 12.9348 12.5932 12.5910 12.4990 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