Gaussian 09 GINC-KIMIK2032 CBGUSER 000029580 EM64L-G09RevD.01 3-May-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 84.0998 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5296.inp" -scrdir="/scratch/" chk=000029580.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 000029580 1 2 3 4 5 6 7 8 9 10 11 32 14 14 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 3 3 4 4 4 4 10 5 8 9 5 11 5 6 7 1.81 1.3414 1.3714 1.0143 1.0145 1.2996 1.0254 1.5134 1.0938 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 4 5 5 8 5 1 1 1 5 5 6 2 2 3 1 2 2 2 3 4 4 4 4 4 4 5 5 5 10 8 9 9 11 5 6 7 6 7 7 3 4 4 96.6858 120.9668 121.9312 117.1013 110.5446 108.7256 109.6537 109.3936 110.4234 110.0737 108.5579 123.3358 117.216 119.4461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 10 10 10 8 8 9 9 11 11 1 1 6 6 7 7 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 3 4 3 4 2 4 2 3 2 3 2 3 62.8962 -57.922 -176.8691 -0.2715 -179.7438 179.4238 -0.0486 -179.4836 -0.0225 89.3574 -90.1364 -150.2996 30.2066 -30.4551 150.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 49 100 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 11 11 11 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= 5172 LenC2= 1055 LenP2D= 3906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.08D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00603 0.01521 0.02126 0.02704 0.03484 0.05666 0.06523 0.10563 0.14429 0.14781 0.15928 0.16177 0.17316 0.19661 0.23078 0.25041 0.26449 0.28591 0.33504 0.34558 0.34706 0.43730 0.45189 0.45770 0.50605 0.70549 RFO step: Lambda=-2.31984075D-06. 1 2 3 0.00258377 0.00000577 0.00000000 0.00006404 0.00006372 0.00006372 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.59773 2.62037 2.60908 1.92317 1.92582 2.49023 1.96059 2.90208 2.08066 2.08658 1.68148 2.06487 2.09719 2.11103 1.96620 2.02869 1.89726 1.80602 1.91870 1.91270 1.89407 2.10113 2.01405 2.16586 1.16136 -1.01367 -3.02456 0.02479 3.09888 3.01567 -0.19342 3.12745 0.05950 0.56448 -2.64743 2.72850 -0.48341 -1.47440 1.59688 0.00064 -0.00023 0.00011 0.00013 0.00017 0.00000 -0.00005 -0.00034 -0.00006 -0.00005 -0.00016 -0.00006 -0.00007 0.00015 0.00002 -0.00001 -0.00013 -0.00003 0.00008 0.00008 0.00000 -0.00003 0.00030 -0.00027 0.00002 0.00002 0.00009 -0.00004 -0.00013 0.00008 -0.00001 0.00000 0.00009 0.00010 0.00001 -0.00001 -0.00010 0.00008 -0.00001 0.00320 0.00041 0.00120 0.00022 0.00013 0.00012 0.00026 -0.00138 -0.00008 0.00000 -0.00061 -0.00163 -0.00010 0.00036 -0.00005 -0.00079 -0.00136 -0.00140 0.00131 0.00124 0.00093 -0.00091 0.00018 0.00061 0.00087 0.00080 0.00100 0.00109 -0.00056 -0.00393 -0.00558 -0.00087 0.00096 0.00499 0.00321 0.00364 0.00186 0.00640 0.00462 0.00094 -0.00089 -0.00066 0.00006 0.00009 -0.00004 -0.00027 -0.00056 -0.00008 -0.00014 -0.00037 0.00034 -0.00022 0.00104 0.00003 0.00039 -0.00050 0.00050 -0.00020 0.00013 -0.00034 0.00025 0.00090 -0.00121 0.00444 0.00483 0.00518 -0.00285 -0.00378 0.00584 0.00491 0.00134 0.00226 -0.00473 -0.00563 -0.00528 -0.00618 -0.00573 -0.00663 0.00414 -0.00048 0.00054 0.00028 0.00022 0.00009 -0.00001 -0.00194 -0.00016 -0.00015 -0.00098 -0.00107 -0.00010 0.00163 -0.00002 -0.00040 -0.00186 -0.00090 0.00112 0.00138 0.00061 -0.00066 0.00108 -0.00059 0.00531 0.00564 0.00617 -0.00175 -0.00432 0.00189 -0.00068 0.00048 0.00322 0.00026 -0.00243 -0.00163 -0.00431 0.00066 -0.00202 3.60187 2.61989 2.60961 1.92345 1.92604 2.49032 1.96058 2.90014 2.08050 2.08643 1.68049 2.06381 2.09709 2.11267 1.96618 2.02829 1.89540 1.80512 1.91982 1.91408 1.89468 2.10047 2.01514 2.16526 1.16667 -1.00803 -3.01839 0.02304 3.09456 3.01756 -0.19410 3.12793 0.06272 0.56473 -2.64986 2.72687 -0.48772 -1.47374 1.59485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000644 0.000158 0.009592 0.002584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.222500e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 3 3 4 4 4 4 10 5 8 9 5 11 5 6 7 1.9038 1.3866 1.3807 1.0177 1.0191 1.3178 1.0375 1.5357 1.101 1.1042 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 4 5 5 8 5 1 1 1 5 5 6 2 2 3 1 2 2 2 3 4 4 4 4 4 4 5 5 5 10 8 9 9 11 5 6 7 6 7 7 3 4 4 96.3414 118.3084 120.16 120.9534 112.6548 116.2353 108.7051 103.4773 109.9332 109.5895 108.5221 120.3859 115.3968 124.0944 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 10 10 10 8 8 9 9 11 11 1 1 6 6 7 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 7 3 4 3 4 2 4 2 3 2 3 2 66.5412 -58.079 -173.2947 1.4202 177.5528 172.7853 -11.0822 179.1897 3.4092 32.3422 -151.6867 156.3314 -27.6976 -84.4768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 84.0998 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; 0.000000 3.433177 0.000000 3.420545 2.351330 0.000000 1.809990 2.463694 2.431765 0.000000 2.706554 1.371409 1.299634 1.513449 0.000000 2.409183 3.327469 2.597651 1.093793 2.154584 0.000000 2.405766 2.591060 3.277442 1.093937 2.150288 1.776150 0.000000 4.297766 1.014283 2.616449 3.404930 2.083503 4.182168 3.589413 0.000000 3.474503 1.014470 3.265818 2.644967 2.093223 3.626649 2.388928 1.730733 0.000000 1.341360 3.845510 3.020509 2.375001 2.846359 2.612670 3.318285 4.534756 4.204488 0.000000 3.306512 3.202796 1.025357 2.429974 1.917215 2.200917 3.411142 3.607425 4.009576 2.680845 0.000000 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0.19937 -0.04973 0.17899 -0.29450 0.19557 0.28156 0.26986 -0.06599 -1.81430 0.69814 0.10686 -0.47900 -0.48375 -0.67451 1.71943 0.08311 0.32538 0.99768 0.22521 0.57690 -0.02727 -0.00656 -0.06238 -0.02092 0.00047 -0.02486 -0.04284 -0.02804 -0.00470 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|10 H 1S|2S|11 H 1S|2S 0.74100 1.22744 0.97622 1.01021 1.07083 0.86041 1.80192 1.79804 1.79832 0.21097 0.21065 0.21113 0.73894 0.70298 0.69863 0.72238 0.59115 0.58014 1.15905 0.83142 0.82149 0.70599 1.03371 0.96244 1.16472 0.26371 0.15773 0.48077 1.15973 0.83051 0.88261 0.75276 1.06751 0.90807 0.96717 0.31551 0.06115 0.35834 1.17422 0.81419 0.71996 0.78892 0.84769 0.97051 0.88561 0.11075 0.38883 0.15673 1.17448 0.81429 0.77736 0.21680 0.85631 0.87197 0.79845 0.18578 -0.04577 0.19689 0.51194 0.19627 0.51222 0.21139 0.48986 0.17951 0.49565 0.19006 0.51367 0.38013 0.51407 0.26552 -0.5196 1.5993 1.4033 2.1902 -45.1849 -32.3774 -38.3512 7.5927 -0.6127 0.0304 -6.5470 6.2604 0.2866 7.5927 -0.6127 0.0304 61.5528 7.3626 11.0258 13.8048 8.8290 -1.2484 12.3329 -0.6321 5.3382 -7.5761 -573.3958 -141.1138 -103.5973 21.6007 -19.0219 6.4737 -2.1627 -17.7152 0.5786 -117.1374 -101.6108 -46.5324 -2.1464 -6.6441 3.4935 0 0 0 0 0 0 0 0 0 0 0 84.0998 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; 0.000000 3.112975 0.000000 4.134966 2.341655 0.000000 1.903835 2.466452 2.522655 0.000000 2.927105 1.380663 1.317775 1.535715 0.000000 2.486236 3.355284 2.698766 1.101040 2.173393 0.000000 2.413223 2.937400 3.053880 1.104172 2.171331 1.789943 0.000000 4.099722 1.017698 2.541387 3.401650 2.067506 4.199849 3.844282 0.000000 2.599760 1.019102 3.256650 2.609795 2.087735 3.606019 3.020604 1.772333 0.000000 1.386642 3.358103 4.134562 2.475993 3.125756 2.697329 3.368652 4.203110 2.997218 0.000000 4.363857 3.232891 1.037500 2.598171 1.966256 2.366569 3.075413 3.559447 4.047933 4.349103 0.000000 8.5459386 2.2465210 1.8746634 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 5172 LenC2= 1053 LenP2D= 3867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.24D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -586.892007965568 -586.843775753488 0.048232212080 -586.980883602787 -0.137107849298 -586.974861245724 0.006022357062 -587.021865615101 -0.047004369377 -587.022866837932 -0.001001222831 -587.022898526194 -0.000031688262 -587.022902168779 -0.000003642584 -587.022902494990 -0.000000326212 -587.022844396967 0.000058098023 -587.022844443281 -0.000000046314 -587.022844435214 0.000000008067 -587.022844455524 -0.000000020311 -587.022844456143 -0.000000000618 -587.022844456192 -0.000000000049 -587.022844456196 -0.000000000004 -587.022844456194 0.000000000001 -587.022844456 17 5.853758031032e+02 -1.828467700724e+03 4.352683983211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04420173e-01 6.29204632e-01 5.52114772e-01 1 2 3 4 5 6 7 8 9 10 11 16 7 7 6 6 1 1 1 1 1 1 -0.037747659 0.023390337 -0.010315335 0.003059409 0.010701625 0.001227607 0.024344208 -0.007853601 -0.014206584 0.017809649 0.008305423 0.012196215 -0.005182044 -0.004586839 0.012571031 0.001675769 -0.002411157 0.004172374 -0.008121203 0.004716405 0.002812170 0.002464524 -0.004782025 -0.002772963 -0.002542455 -0.000104216 0.000344438 0.005753897 -0.017402150 -0.008353846 -0.001514096 -0.009973800 0.002324893 0.037747659 0.011650254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -587.035709896004 -587.035952930854 -0.000243034850 -587.035953598287 -0.000000667433 -587.035954365262 -0.000000766975 -587.035954611617 -0.000000246355 -587.035923077311 0.000031534306 -587.035923116017 -0.000000038706 -587.035923084451 0.000000031567 -587.035923122519 -0.000000038068 -587.035923124142 -0.000000001624 -587.035923124152 -0.000000000009 -587.035923124158 -0.000000000007 -587.035923124 12 5.850323942615e+02 -1.816883804866e+03 4.296675356567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.097860 -14.007949 -13.965043 -9.982285 -9.949994 -7.699688 -5.722849 -5.718262 -5.708345 -0.866283 -0.775414 -0.726658 -0.621542 -0.538167 -0.493707 -0.433887 -0.407263 -0.395729 -0.374460 -0.317482 -0.306091 -0.228946 -0.201327 -0.197066 -0.028239 -0.007810 0.019042 0.069721 0.102888 0.121423 0.132095 0.157253 0.166442 0.229497 0.258691 0.261605 0.307373 0.342946 0.370040 0.386539 0.438380 0.469158 0.482603 0.503063 0.534282 0.544140 0.558736 0.582577 0.607980 0.708798 0.764805 0.801664 0.874414 0.906129 0.956189 0.980198 1.043988 1.095518 1.155082 1.261294 1.431278 5.110107 5.129717 5.135834 7.322524 22.400294 22.578357 31.439761 31.532572 191.547950 121.096242 22.046670 22.048293 15.959978 15.956862 18.391387 17.452067 17.459091 17.472939 1.871619 1.997633 1.870970 1.958247 1.608369 1.284571 1.230895 1.569460 1.328791 1.409881 1.669958 1.511769 1.814716 1.780418 1.725370 2.006862 1.518215 1.891378 1.413430 1.346877 1.271410 1.243147 1.258784 1.436965 1.444352 1.240850 1.154527 1.536854 1.306897 2.070942 1.795398 1.762249 2.744294 2.647650 2.445142 2.562111 2.929169 2.570693 2.195379 2.422064 2.172514 2.750338 2.866811 2.586737 3.180923 2.965845 3.094226 2.689350 2.589918 2.611223 3.377738 3.759865 13.850790 13.886854 13.875455 29.676010 57.412517 57.382635 80.071757 80.069861 495.092298 5.850323942615D+02 PT269.800S Wed May 3 04:25:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C H H H H H H 0.048642 -0.581023 -0.303364 -0.857413 0.153441 0.291783 0.276389 0.330633 0.314289 0.106203 0.220417 0.00000 -7.69969 -5.72285 -5.71826 -5.70834 -0.86628 -0.77541 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1.80119 1.79315 0.21118 0.21088 0.21162 0.73116 0.73131 0.63526 0.77527 0.74023 0.48498 1.15909 0.83139 0.82258 0.71653 1.00611 1.01094 1.13224 0.21729 0.24372 0.45128 1.15980 0.83045 0.88568 0.77379 1.07360 0.90913 0.93657 0.35044 0.10869 0.31248 1.17437 0.81418 0.71938 0.80550 0.81780 0.92432 0.89839 0.11176 0.25934 0.23482 1.17455 0.81434 0.78133 0.23770 0.87551 0.84016 0.78467 0.13892 0.01030 0.16882 0.50838 0.22101 0.50468 0.19605 0.48872 0.18235 0.48549 0.19214 0.49277 0.39214 0.50507 0.27466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C H H H H H H -0.038580 -0.591161 -0.340618 -0.759875 0.173696 0.270607 0.299274 0.328929 0.322374 0.115080 0.220273 0.00000 -5.67744285e-01 1.43756474e-01 -1.39924128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4431 0.3654 -0.3557 1.5305 -46.7331 -35.9806 -35.2612 5.9959 -0.0954 -2.8602 -7.4081 3.3444 4.0637 5.9959 -0.0954 -2.8602 45.8598 -22.4500 -5.5264 16.9309 -0.6135 -12.9716 10.6461 -5.3696 -1.1576 -4.6234 -650.5544 -172.4828 -99.2915 101.3298 -6.3340 69.0438 17.1104 -9.6574 31.0439 -134.3865 -104.8251 -43.9319 3.9118 -5.2795 21.8142 0 -587.0359231 6.359E-9 2.988E-4 -5.5077404,2.4864654,3.0212749,4.45779,-0.0709503,-2.1264897 C01 [X(C2H6N2S1)] -0.5677443 0.1437565 -0.1399241 @ -0.000491129 0.000224342 -0.000539428 0.000175744 0.000039755 -0.000179074 -0.000050551 -0.000027993 0.000220620 0.001088121 -0.000456069 0.000563127 -0.000549051 0.000040469 -0.000235371 -0.000095789 0.000088188 -0.000077559 -0.000086770 -0.000008074 -0.000053270 0.000183849 -0.000049615 0.000080274 -0.000181859 0.000061888 0.000048243 0.000001484 0.000069748 0.000233682 0.000005952 0.000017361 -0.000061243 84.0998 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029580 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H6N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.0998 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12638.inp" -scrdir="/scratch/" chk=000029580-Freq.chk nprocshared=8 mem=31GB #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 000029580 1 2 3 4 5 6 7 8 9 10 11 32 14 14 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001122 0.000304 0.012511 0.005087 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.519331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 215.1479784385 70 156 70 24 24 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 84.0998 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; 0.000000 3.112974 0.000000 4.134965 2.341654 0.000000 1.903835 2.466452 2.522655 0.000000 2.927105 1.380663 1.317775 1.535716 0.000000 2.486237 3.355284 2.698765 1.101040 2.173393 0.000000 2.413223 2.937400 3.053879 1.104172 2.171331 1.789942 0.000000 4.099721 1.017698 2.541386 3.401650 2.067506 4.199849 3.844282 0.000000 2.599760 1.019102 3.256649 2.609795 2.087735 3.606019 3.020604 1.772332 0.000000 1.386643 3.358103 4.134563 2.475993 3.125757 2.697330 3.368652 4.203110 2.997219 0.000000 4.363856 3.232890 1.037500 2.598171 1.966255 2.366568 3.075413 3.559446 4.047932 4.349103 0.000000 C2H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 84.0998 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,3.2/rA:11SNN2CC3HHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s2;s1;s3;/rC:;;;;;;;;;;; 8.5459418 2.2465215 1.8746639 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= 5172 LenC2= 1053 LenP2D= 3867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.24D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -586.909367242865 -586.802359886532 0.107007356333 -586.977773653013 -0.175413766481 -586.972742649405 0.005031003607 -587.023125274819 -0.050382625413 -587.035669185536 -0.012543910718 -587.035927241065 -0.000258055529 -587.035951352927 -0.000024111862 -587.035951454837 -0.000000101909 -587.035912671718 0.000038783119 -587.035912708089 -0.000000036371 -587.035912690848 0.000000017241 -587.035912716092 -0.000000025244 -587.035912718182 -0.000000002090 -587.035912718273 -0.000000000091 -587.035912718279 -0.000000000006 -587.035912718279 0.000000000000 -587.035912718 17 5.850324214386e+02 -1.816883965700e+03 4.296676531048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013519. IVT= 34368 IEndB= 34368 NGot= 4160749568 MDV= 4157626346 LenX= 4157626346 LenY= 4157621005 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980846. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 1.16D+02 5.62D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 3.94D+01 1.25D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 2.60D-01 7.73D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 1.90D-04 2.36D-03. 18 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 6.82D-09 1.21D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 2.41D-13 7.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 153 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.606 -8.731 51.013 -1.359 0.377 38.157 125.966 -31.616 89.461 -7.734 3.910 64.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT82.600S Wed May 3 04:26:03 2017 -88.09786 -14.00795 -13.96504 -9.98228 -9.94999 -7.69969 -5.72285 -5.71826 -5.70835 -0.86628 -0.77541 -0.72666 -0.62154 -0.53816 -0.49371 -0.43389 -0.40726 -0.39573 -0.37446 -0.31748 -0.30609 -0.22895 -0.20132 -0.19706 -0.02823 -0.00781 0.01904 0.06972 0.10289 0.12142 0.13210 0.15725 0.16644 0.22950 0.25872 0.26161 0.30739 0.34298 0.37004 0.38656 0.43838 0.46916 0.48261 0.50307 0.53430 0.54414 0.55874 0.58258 0.60801 0.70882 0.76481 0.80166 0.87441 0.90614 0.95619 0.98019 1.04399 1.09552 1.15507 1.26128 1.43130 5.11010 5.12971 5.13585 7.32252 22.40030 22.57836 31.43976 31.53257 191.54795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C H H H H H H -0.038557 -0.591201 -0.340643 -0.759887 0.173747 0.270603 0.299265 0.328934 0.322381 0.115089 0.220267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S N N C C 0.076532 0.060115 -0.120376 -0.190019 0.173747 0.00000 -5.95442313e-01 2.44086813e-02 -8.63410594e-02 6.86060384e+01 -8.73121110e+00 5.10134905e+01 -1.35870962e+00 3.77442254e-01 3.81565691e+01 -13.9455 -2.9163 -0.0039 -0.0024 -0.0020 10.6320 73.6648 226.9720 279.8915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.6026 226.9706 279.8571 386.0038 468.2243 516.4887 521.7066 587.5076 692.9390 771.1110 789.2921 852.1106 972.3447 1078.3004 1106.2619 1190.7962 1254.4460 1384.9429 1423.4995 1571.8462 1646.6358 2430.8176 3033.4024 3111.0878 3373.0999 3521.1280 3678.9130 3.3306 4.3801 1.1628 4.0993 2.0738 1.7540 1.1718 1.5571 3.6642 1.3767 1.0993 4.1076 1.5957 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