Gaussian 09 GINC-KIMIK2034 CBGUSER 000136705 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 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9245.inp" -scrdir="/scratch/" chk=000136705.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 000136705 1 2 3 4 5 6 7 8 14 14 12 12 12 12 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 2 2 0 0 0 0 1 1 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 3 3 4 4 5 6 4 5 6 7 8 1.1605 1.1606 1.3407 1.4249 1.4248 1.0862 1.0863 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 4 4 5 3 3 7 3 3 3 4 4 4 5 6 6 7 8 8 119.6408 119.6424 120.7167 121.6416 121.6401 116.7183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 1 2 1 2 5 6 5 6 3 3 3 3 8 7 8 7 -1 -1 -2 -2 180.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1343 179.9792 180.0035 D1 D2 D3 D4 5 5 6 6 3 3 3 3 4 4 4 4 7 8 7 8 179.9798 -0.0323 0.0369 -179.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 31 100 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= 820 NPrTT= 4410 LenC2= 803 LenP2D= 3308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 1.86D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01759 0.01760 0.01770 0.02873 0.02873 0.02879 0.07497 0.13278 0.16000 0.18649 0.25002 0.35243 0.35261 0.41736 0.42296 0.61943 1.20557 1.27439 RFO step: Lambda=-6.67324836D-07. 1 2 3 0.00144775 0.00000206 0.00000000 0.00000174 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 2.25858 2.25858 2.58760 2.73137 2.73137 2.06745 2.06745 2.12334 2.12336 2.03648 2.10888 2.10888 2.06543 3.14192 3.14100 3.14219 3.14177 -3.14137 0.00012 -0.00018 3.14131 -0.00050 -0.00050 0.00000 0.00011 0.00010 0.00000 0.00000 0.00010 0.00009 -0.00019 0.00003 0.00002 -0.00005 -0.00006 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00009 0.00015 0.00015 -0.00008 -0.00008 0.00052 0.00053 -0.00105 -0.00025 -0.00025 0.00051 0.00024 0.00007 0.00012 0.00003 0.00006 0.00004 -0.00005 -0.00007 -0.00039 -0.00039 -0.00005 0.00017 0.00016 0.00005 0.00005 0.00017 0.00010 -0.00027 0.00028 0.00025 -0.00053 -0.00246 0.00207 -0.00208 -0.00074 -0.00046 -0.00022 0.00044 0.00068 -0.00041 -0.00041 -0.00014 0.00032 0.00031 -0.00003 -0.00003 0.00070 0.00063 -0.00132 0.00003 0.00000 -0.00003 -0.00223 0.00214 -0.00196 -0.00071 -0.00041 -0.00019 0.00039 0.00061 2.25818 2.25817 2.58747 2.73169 2.73168 2.06742 2.06742 2.12404 2.12399 2.03516 2.10890 2.10888 2.06540 3.13970 3.14314 3.14023 3.14106 3.14141 -0.00007 0.00021 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000167 0.003628 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.466107e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 3 4 4 5 6 4 5 6 7 8 1.1952 1.1952 1.3693 1.4454 1.4454 1.094 1.094 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 4 4 5 3 3 7 3 3 3 4 4 4 5 6 6 7 8 8 121.6587 121.6596 116.6817 120.8296 120.83 118.3403 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A7 A8 A9 1 2 1 5 6 5 3 3 3 8 7 8 -1 -1 -2 180.019 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.9662 180.0344 D1 D2 D3 5 5 6 3 3 3 4 4 4 7 8 7 180.0128 0.007 -0.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; 0.000000 4.491600 0.000000 2.585406 2.585406 0.000000 3.451949 3.452080 1.340700 0.000000 1.160494 3.531507 1.424913 2.391121 0.000000 3.531540 1.160593 1.424814 2.391053 2.476800 0.000000 4.498567 3.454163 2.122564 1.086212 3.393949 2.633959 0.000000 3.453918 4.498778 2.122648 1.086330 2.634011 3.393972 1.849600 0.000000 6.9260880 2.8110433 1.9995144 -9.97277 -0.89180 -0.88276 -0.80739 -0.65052 -0.58726 -0.48271 -0.41851 -0.40731 -0.34925 -0.34552 -0.33844 -0.33050 -0.32765 -0.28893 -0.13601 -0.05868 -0.02411 -0.01390 0.06399 0.07211 0.09278 0.10000 0.16636 0.16793 0.22277 0.24507 0.27028 0.28694 0.30018 0.30932 0.32319 0.37401 0.38278 0.41001 0.43118 0.43502 0.47979 0.52970 0.57223 0.57866 0.59836 0.60578 0.67332 0.84679 0.87435 0.88917 0.94279 1.04158 1.08761 1.18446 1.28345 1.31338 22.24327 22.55116 22.60342 22.62805 31.44932 31.46121 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 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 -14.04824 -14.04822 -10.01789 -9.98062 -9.98057 -9.97277 -0.89180 -0.88276 -0.80739 -0.65052 -0.58726 -0.48271 -0.41851 -0.40731 -0.34925 -0.34552 -0.33844 -0.33050 -0.32765 -0.28893 -0.13601 -0.05868 -0.02411 -0.01390 0.06399 0.07211 0.09278 0.10000 0.16636 0.16793 0.22277 0.24507 0.27028 0.28694 0.30018 0.30932 0.32319 0.37401 0.38278 0.41001 0.43118 0.43502 0.47979 0.52970 0.57223 0.57866 0.59836 0.60578 0.67332 0.84679 0.87435 0.88917 0.94279 1.04158 1.08761 1.18446 1.28345 1.31338 22.24327 22.55116 22.60342 22.62805 31.44932 31.46121 -0.02850 0.59229 0.00001 0.00017 -0.00020 0.00000 -0.07468 0.08146 0.03630 -0.01879 0.02807 0.01060 -0.01690 -0.00001 0.02803 0.00000 0.02213 0.05003 0.04923 0.00001 0.00000 -0.00456 -0.00001 0.00500 -0.03262 0.00017 0.03180 -0.00601 0.02689 0.01748 0.00001 0.01966 -0.01879 0.01965 0.00002 0.00003 0.00275 0.01860 -0.02443 0.00174 0.00725 -0.00002 -0.00917 0.00199 0.00003 0.00110 -0.00002 -0.00568 0.00484 -0.04012 -0.02414 -0.01162 0.03715 -0.00147 0.02367 0.02960 0.10363 -0.10471 -0.01716 0.01285 -0.02237 0.00192 -1.24313 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-0.00302 0.97279 -0.33097 0.92304 0.33942 -1.89522 0.00368 -0.07163 0.12081 0.05859 2.53815 0.00356 0.24364 -1.23015 -0.13271 -0.94831 1.02812 -0.57111 -0.37503 -1.25104 -3.49624 0.56491 -1.35032 -0.08046 -0.02109 -0.12812 0.08469 0.01728 0.04969 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 8 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|8 H 1S|2S 1.16042 0.82959 0.95512 0.74910 1.02701 0.87502 0.81880 0.15834 0.17995 0.20415 1.16042 0.82959 0.95513 0.74917 1.02694 0.87499 0.81879 0.15837 0.17998 0.20418 1.17424 0.81423 0.75937 0.30052 0.86793 0.94454 0.85477 -0.15238 -0.17731 0.19826 1.17447 0.81408 0.76654 0.65585 0.98816 0.93574 0.67636 0.29403 0.07910 0.20417 1.17452 0.81374 0.78314 0.29954 0.91785 0.84617 0.81193 0.15166 0.22680 0.19833 1.17452 0.81374 0.78315 0.29954 0.91784 0.84615 0.81191 0.15164 0.22681 0.19835 0.51144 0.22102 0.51139 0.22112 0.0001 4.0511 0.0005 4.0511 -46.1783 -30.2490 -33.8403 0.0004 0.0004 -0.0027 -9.4224 6.5068 2.9156 0.0004 0.0004 -0.0027 -0.0021 8.3827 0.0041 -0.0002 17.4823 0.0072 -0.0004 -3.7989 -0.0018 -0.0005 -583.6759 -203.5476 -33.6961 0.0034 0.0045 -0.0006 -0.0070 0.0015 0.0041 -127.2297 -84.9538 -46.6510 -0.0072 0.0009 -0.0008 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; 0.000000 4.495392 0.000000 2.640570 2.640570 0.000000 3.555842 3.555494 1.369300 0.000000 1.195192 3.534280 1.445379 2.457978 0.000000 3.533879 1.195190 1.445380 2.457989 2.460572 0.000000 4.599309 3.564231 2.146489 1.094047 3.454907 2.704307 0.000000 3.564874 4.599046 2.146493 1.094047 2.704296 3.454918 1.878902 0.000000 6.2900705 2.8139714 1.9442001 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= 63 63 63 63 63 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 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= 820 NPrTT= 4410 LenC2= 803 LenP2D= 3294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 2.07D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -262.623550299528 -262.564579897840 0.058970401688 -262.654321536658 -0.089741638818 -262.689125112682 -0.034803576024 -262.690972548339 -0.001847435657 -262.693454437727 -0.002481889388 -262.693480590657 -0.000026152930 -262.693480884311 -0.000000293654 -262.693492531696 -0.000011647385 -262.693492436572 0.000000095124 -262.693492549357 -0.000000112784 -262.693492549452 -0.000000000096 -262.693492550410 -0.000000000958 -262.693492550483 -0.000000000073 -262.693492550504 -0.000000000021 -262.693492550504 0.000000000000 -262.693492551 16 2.617491726933e+02 -9.482316182051e+02 2.552852143452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081688. IVT= 31622 IEndB= 31622 NGot= 939524096 MDV= 937328235 LenX= 937328235 LenY= 937323698 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.59531094e-05 1.59383764e+00 2.04494716e-04 1 2 3 4 5 6 7 8 7 7 6 6 6 6 1 1 0.066007206 -0.036890979 -0.000021569 -0.065796338 -0.036771845 -0.000019551 0.000052671 -0.007528729 -0.000051166 0.000076466 0.031112863 0.000022204 -0.055838402 0.023029260 0.000034537 0.055568897 0.022865882 0.000044072 -0.005308763 0.002113618 -0.000006490 0.005238263 0.002069931 -0.000002036 0.066007206 0.028684584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -262.700428257364 -262.700466253760 -0.000037996396 -262.700458536436 0.000007717324 -262.700467981572 -0.000009445136 -262.700468194896 -0.000000213324 -262.700468198468 -0.000000003572 -262.700468202545 -0.000000004077 -262.700468202589 -0.000000000044 -262.700468202592 -0.000000000002 -262.700468202592 0.000000000000 -262.700468203 10 2.613096200163e+02 -9.415496577656e+02 2.522314557121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081688. IVT= 31622 IEndB= 31622 NGot= 939524096 MDV= 937328235 LenX= 937328235 LenY= 937323698 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= 2080 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 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 -14.054622 -14.054618 -10.024312 -9.987155 -9.987107 -9.978975 -0.878989 -0.869013 -0.797557 -0.652037 -0.577137 -0.479962 -0.421739 -0.399111 -0.346815 -0.337327 -0.336070 -0.332649 -0.325292 -0.285580 -0.142504 -0.070521 -0.035936 -0.025175 0.052979 0.056580 0.085973 0.092313 0.159391 0.162648 0.222858 0.237833 0.255454 0.290867 0.299674 0.309662 0.312846 0.372002 0.386928 0.402228 0.427220 0.430586 0.464072 0.510183 0.564480 0.572691 0.589149 0.601717 0.663617 0.791431 0.820720 0.874961 0.913316 1.021920 1.083130 1.176360 1.270461 1.300553 22.234455 22.534235 22.582171 22.601477 31.433054 31.445404 22.048029 22.048153 15.957497 15.946294 15.951247 15.955663 2.149870 2.266847 1.741796 1.546311 1.518375 1.319262 1.217503 1.122893 1.723021 1.451166 1.834526 1.783787 1.658508 1.414062 1.495529 1.829368 1.879075 1.984744 1.677657 1.922541 1.557760 1.302526 0.995619 1.069082 1.368009 1.279121 1.629485 1.278897 1.359322 1.902570 1.268682 1.680447 1.205479 2.083655 1.421701 1.475005 2.113075 2.550058 2.018682 1.618459 1.903038 1.924290 1.805206 4.006593 4.465137 3.145258 2.997678 3.493713 2.643929 2.824829 3.838488 3.928121 57.416110 57.399137 57.412613 57.387883 80.061183 80.059276 2.613096200163D+02 PT127.500S 2017-07-10T16:39:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 N N C C C C H H 0.042507 0.042437 0.415839 -0.588506 -0.223674 -0.223636 0.267539 0.267494 0.00000 -9.97897 -0.87899 -0.86901 -0.79756 -0.65204 -0.57714 -0.47996 -0.42174 -0.39911 -0.34682 -0.33733 -0.33607 -0.33265 -0.32529 -0.28558 -0.14250 -0.07052 -0.03594 -0.02518 0.05298 0.05658 0.08597 0.09231 0.15939 0.16265 0.22286 0.23783 0.25545 0.29087 0.29967 0.30966 0.31285 0.37200 0.38693 0.40223 0.42722 0.43059 0.46407 0.51018 0.56448 0.57269 0.58915 0.60172 0.66362 0.79143 0.82072 0.87496 0.91332 1.02192 1.08313 1.17636 1.27046 1.30055 22.23446 22.53424 22.58217 22.60148 31.43305 31.44540 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 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 -14.05462 -14.05462 -10.02431 -9.98716 -9.98711 -9.97897 -0.87899 -0.86901 -0.79756 -0.65204 -0.57714 -0.47996 -0.42174 -0.39911 -0.34682 -0.33733 -0.33607 -0.33265 -0.32529 -0.28558 -0.14250 -0.07052 -0.03594 -0.02518 0.05298 0.05658 0.08597 0.09231 0.15939 0.16265 0.22286 0.23783 0.25545 0.29087 0.29967 0.30966 0.31285 0.37200 0.38693 0.40223 0.42722 0.43059 0.46407 0.51018 0.56448 0.57269 0.58915 0.60172 0.66362 0.79143 0.82072 0.87496 0.91332 1.02192 1.08313 1.17636 1.27046 1.30055 22.23446 22.53424 22.58217 22.60148 31.43305 31.44540 -0.13551 0.57731 0.00001 0.00013 -0.00014 0.00000 -0.07348 -0.08140 0.03770 -0.01976 0.02908 0.01137 -0.01778 0.00000 0.04041 0.00012 -0.04591 -0.04157 -0.02757 -0.00001 0.00000 -0.00344 -0.00002 -0.00491 -0.03260 -0.00029 -0.03104 -0.00358 0.01658 0.02790 0.00000 0.02136 -0.01790 -0.01891 0.00000 0.00661 0.00005 0.01923 -0.02423 0.00100 0.00727 0.00003 -0.01066 -0.00243 -0.00003 0.00415 -0.00001 -0.00539 0.00575 -0.03908 0.03341 0.00777 0.02752 -0.00395 0.02054 0.02479 0.10425 -0.10549 -0.01613 0.01058 0.01975 0.00114 -1.24496 -1.24550 -0.10130 0.43161 0.00005 0.00005 -0.00006 0.00001 -0.09423 -0.10429 0.04820 -0.02537 0.03746 0.01474 -0.02313 0.00000 0.05268 0.00016 -0.05983 -0.05415 -0.03589 -0.00001 0.00000 -0.00441 -0.00003 -0.00635 -0.04286 -0.00038 -0.03983 -0.00450 0.02203 0.03565 0.00000 0.02441 -0.02517 -0.02445 -0.00001 0.00560 0.00005 0.02410 -0.02948 -0.00156 0.00994 0.00004 -0.01379 -0.00321 -0.00004 0.00612 -0.00001 -0.00829 0.00875 -0.05703 0.04747 0.01123 0.04187 -0.01026 0.03488 0.04087 0.17093 -0.17231 0.01041 -0.00727 -0.01338 -0.00101 1.36339 1.36466 -0.00318 0.01328 -0.00038 0.00022 -0.00023 -0.00010 0.27680 0.30458 -0.13950 0.07446 -0.11077 -0.04433 0.07120 -0.00001 -0.16126 -0.00049 0.18273 0.16452 0.10842 0.00003 0.00000 0.01027 0.00010 0.01603 0.12357 0.00110 0.09062 0.00746 -0.06675 -0.08000 0.00003 0.01798 0.11152 0.05837 0.00008 0.05549 0.00019 -0.03387 0.00927 0.08514 -0.03212 -0.00018 0.01881 0.00507 0.00020 -0.03051 0.00006 0.05675 -0.05836 0.31511 -0.22514 -0.05991 -0.27678 0.20044 -0.35204 -0.38424 -1.60355 1.60907 0.02375 -0.00571 -0.01923 0.00596 -0.35120 -0.35605 0.00296 -0.01181 0.00063 -0.00057 -0.00037 -0.00001 0.15150 0.17015 -0.05519 0.03464 -0.07933 -0.05010 0.05492 -0.00003 -0.19297 -0.00063 0.22721 0.21622 0.15732 0.00005 -0.00001 0.09356 0.00027 0.11619 0.75929 0.00681 0.97831 0.18705 -0.43595 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-0.09533 -0.10423 -0.09030 0.00005 0.05340 -0.12679 0.08347 0.00004 0.03885 0.00010 -0.12704 0.01359 0.08553 -0.09135 -0.00050 -0.15674 0.02856 -0.00024 0.03789 -0.00022 0.07252 -0.06095 0.11373 -0.02256 0.43355 0.28087 0.29298 0.86490 1.05384 -0.26079 0.21298 0.02934 -0.00050 -0.01253 -0.00994 -0.00380 -0.00243 0.00035 -0.00045 -0.00032 -0.00310 0.00181 0.00196 0.00079 0.02695 0.00131 0.03899 -0.03852 0.08531 0.14407 -0.00003 0.01638 0.00007 -0.06586 0.04229 0.00522 -0.00002 0.00004 -0.15525 -0.00020 -0.16333 -0.34392 -0.00360 -0.24228 -1.12363 -1.02196 -0.69123 0.00022 0.45969 -1.33213 0.45827 0.00190 1.42855 0.00450 -0.36250 1.08080 0.24268 -1.52228 -0.00558 -0.15740 0.09258 -0.01742 2.56095 -0.00849 0.18524 -1.24322 0.12091 0.18755 -1.42118 -0.05249 -0.22786 -1.28728 -3.53432 0.44715 -1.24728 -0.07690 -0.01603 0.13767 0.08028 0.01200 0.05007 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 8 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|8 H 1S|2S 1.16051 0.82954 0.96188 0.76906 0.99642 0.87434 0.81243 0.16805 0.18976 0.21654 1.16051 0.82954 0.96188 0.76907 0.99650 0.87426 0.81243 0.16802 0.18979 0.21654 1.17431 0.81427 0.75897 0.33158 0.85145 0.92971 0.84832 -0.16117 -0.16337 0.20978 1.17451 0.81412 0.76704 0.65902 0.98352 0.92145 0.67163 0.28399 0.08169 0.20934 1.17458 0.81380 0.78618 0.33296 0.89779 0.83737 0.79758 0.14244 0.21954 0.20392 1.17458 0.81380 0.78618 0.33295 0.89783 0.83733 0.79758 0.14236 0.21961 0.20392 0.50708 0.22814 0.50708 0.22815 Mulliken charges: 1 1 2 3 4 5 6 7 8 N N C C C C H H 0.021459 0.021450 0.406147 -0.566314 -0.206164 -0.206133 0.264779 0.264775 0.00000 9.87825729e-05 1.67341043e+00 -4.04290822e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 4.2534 -0.0010 4.2534 -45.8107 -30.5316 -34.2583 0.0020 -0.0008 0.0006 -8.9438 6.3353 2.6086 0.0020 -0.0008 0.0006 -0.0028 11.7603 0.0103 -0.0066 18.6729 -0.0029 -0.0026 -3.3400 0.0011 0.0004 -579.6854 -221.7076 -34.6075 0.0280 -0.0057 0.0289 0.0202 -0.0001 0.0235 -132.0794 -85.6757 -50.4804 0.0127 -0.0021 0.0057 0 -262.7004682 4.331E-9 2.385E-4 -6.6495286,4.7101181,1.9394105,0.0014574,-0.0006007,0.0004391 C01 [X(C4H2N2)] 0.0000988 1.6734104 -0.0004043 @ -0.000412754 0.000284364 -0.000017941 0.000428209 0.000257078 0.000006316 0.000020458 0.000296407 0.000016331 -0.000007767 -0.000064969 -0.000001006 0.000439113 -0.000448813 0.000025767 -0.000467675 -0.000393109 -0.000022978 0.000018966 0.000035575 -0.000000252 -0.000018551 0.000033466 -0.000006238 76.0562 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000136705 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C4H2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-888.inp" -scrdir="/scratch/" chk=000136705-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 000136705 1 2 3 4 5 6 7 8 14 14 12 12 12 12 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 2 2 0 0 0 0 1 1 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| 0.000468 0.000239 0.002075 0.000929 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.133379e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 165.3081054050 64 152 64 20 20 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 76.0562 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; 0.000000 4.495392 0.000000 2.640570 2.640570 0.000000 3.555843 3.555495 1.369301 0.000000 1.195192 3.534281 1.445378 2.457978 0.000000 3.533878 1.195191 1.445379 2.457990 2.460572 0.000000 4.599309 3.564230 2.146489 1.094047 3.454907 2.704307 0.000000 3.564874 4.599045 2.146493 1.094047 2.704295 3.454917 1.878902 0.000000 C4H2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.2,3.2,4.3,5.1,6.1/rA:8N1N1C3C3C2C2HH/rB:;;s3;s1s3;s2s3;s4;s4;/rC:;;;;;;;; 6.2900687 2.8139715 1.9441999 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= 820 NPrTT= 4410 LenC2= 803 LenP2D= 3294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 2.07D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -262.633704269645 -262.549163269851 0.084540999794 -262.642162373321 -0.092999103470 -262.695958683382 -0.053796310060 -262.697611280171 -0.001652596789 -262.700407331593 -0.002796051423 -262.700435573326 -0.000028241733 -262.700435891323 -0.000000317997 -262.700468191556 -0.000032300233 -262.700468158702 0.000000032855 -262.700468199903 -0.000000041202 -262.700468200633 -0.000000000729 -262.700468201879 -0.000000001246 -262.700468201932 -0.000000000053 -262.700468201941 -0.000000000009 -262.700468201942 -0.000000000001 -262.700468202 16 2.613096189454e+02 -9.415496366051e+02 2.522314440528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3081792. IVT= 31726 IEndB= 31726 NGot= 939524096 MDV= 937328131 LenX= 937328131 LenY= 937323594 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= 2080 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= 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= 939523948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3050983. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.26D-15 3.70D-09 XBig12= 2.00D+02 1.27D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.26D-15 3.70D-09 XBig12= 1.38D+02 4.15D+00. 24 vectors produced by pass 2 Test12= 3.26D-15 3.70D-09 XBig12= 2.86D+00 5.04D-01. 24 vectors produced by pass 3 Test12= 3.26D-15 3.70D-09 XBig12= 2.86D-03 1.43D-02. 20 vectors produced by pass 4 Test12= 3.26D-15 3.70D-09 XBig12= 1.03D-06 2.16D-04. 6 vectors produced by pass 5 Test12= 3.26D-15 3.70D-09 XBig12= 1.79D-10 2.87D-06. 2 vectors produced by pass 6 Test12= 3.26D-15 3.70D-09 XBig12= 1.97D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 124 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.891 0.005 61.754 0.003 0.007 21.710 138.636 0.022 151.271 0.017 0.025 29.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT68.600S 2017-07-10T16:40:30.000+02:00 -14.05462 -14.05462 -10.02431 -9.98716 -9.98711 -9.97897 -0.87899 -0.86901 -0.79756 -0.65204 -0.57714 -0.47996 -0.42174 -0.39911 -0.34682 -0.33733 -0.33607 -0.33265 -0.32529 -0.28558 -0.14250 -0.07052 -0.03594 -0.02518 0.05298 0.05658 0.08597 0.09231 0.15939 0.16265 0.22286 0.23783 0.25545 0.29087 0.29967 0.30966 0.31285 0.37200 0.38693 0.40223 0.42722 0.43059 0.46407 0.51018 0.56448 0.57269 0.58915 0.60172 0.66362 0.79143 0.82072 0.87496 0.91332 1.02192 1.08313 1.17636 1.27046 1.30055 22.23446 22.53424 22.58217 22.60148 31.43305 31.44540 1-A. 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