Gaussian 09 GINC-KIMIK2065 CBGUSER 000090422 EM64L-G09RevD.01 16-Jun-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 102.0919 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(4,5)/CRV:2.2,3.1,4.1,5.1/rA:9SO1O1N1CC2HHH/rB:s1;s1;;s1;s1s4;s5;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26755.inp" -scrdir="/scratch/" chk=000090422.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 000090422 1 2 3 4 5 6 7 8 9 32 16 16 14 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 4 5 5 5 2 3 5 6 6 7 8 9 1.443 1.4429 1.7702 1.7765 1.1603 1.0914 1.0919 1.0914 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 2 2 2 3 3 5 1 1 1 7 7 8 1 1 1 1 1 1 5 5 5 5 5 5 3 5 6 5 6 6 7 8 9 8 9 9 125.2386 112.1932 98.6899 112.1877 98.6951 105.6064 108.95 107.9584 108.9552 109.9686 110.9747 109.9681 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 A13 A14 1 1 6 6 4 4 9 9 -1 -2 179.9252 estimate D2E/DX2|estimate D2E/DX2 180.0884 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 2 3 3 3 6 6 6 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 7 8 9 7 8 9 7 8 9 167.0664 -73.537 45.8619 -45.8607 73.5359 -167.0651 60.6047 -179.9988 -60.5998 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 41 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5387 LenC2= 1054 LenP2D= 3890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00764 0.04739 0.04884 0.06382 0.06794 0.07157 0.11216 0.15035 0.16001 0.16422 0.21457 0.24999 0.25122 0.28410 0.28911 0.34645 0.34653 0.34755 0.59541 0.99155 1.27132 RFO step: Lambda=-1.34152883D-05 EMin= 7.63852489D-03 1 2 3 0.00249333 0.00000645 0.00000000 0.00001005 0.00000929 0.00000929 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 3.05378 3.05383 3.60941 3.67623 2.26521 2.07497 2.07801 2.07500 2.13094 1.91268 1.86862 1.91296 1.86804 1.72569 1.85614 1.82862 1.85646 1.96637 1.97619 1.96631 3.17737 3.11739 3.00606 -1.19120 0.89482 -0.89473 1.19120 -3.00597 1.05538 3.14131 -1.05585 0.00111 0.00108 0.00042 0.00060 -0.00110 0.00018 -0.00020 0.00017 0.00050 -0.00032 0.00021 -0.00036 0.00030 -0.00048 -0.00003 0.00043 -0.00008 -0.00013 -0.00002 -0.00012 0.00026 0.00004 -0.00010 -0.00005 -0.00002 -0.00001 0.00003 0.00006 -0.00001 0.00003 0.00007 0.00113 0.00114 0.00016 0.00079 -0.00027 -0.00024 -0.00004 -0.00024 0.00241 0.00040 -0.00174 0.00045 -0.00159 -0.00068 -0.00146 0.00131 -0.00142 0.00042 0.00054 0.00041 -0.00251 0.00094 -0.00252 -0.00207 -0.00161 0.00151 0.00196 0.00242 -0.00041 0.00004 0.00050 0.00176 0.00173 0.00252 0.00317 -0.00059 0.00070 -0.00067 0.00066 0.00075 -0.00106 0.00134 -0.00116 0.00200 -0.00232 0.00032 0.00151 -0.00001 -0.00044 -0.00071 -0.00039 0.00658 0.00039 -0.00002 0.00036 0.00064 -0.00096 -0.00058 -0.00030 -0.00014 0.00024 0.00053 0.00290 0.00287 0.00268 0.00396 -0.00086 0.00046 -0.00071 0.00043 0.00314 -0.00067 -0.00041 -0.00073 0.00041 -0.00301 -0.00115 0.00283 -0.00143 -0.00001 -0.00019 0.00003 0.00407 0.00133 -0.00254 -0.00171 -0.00098 0.00057 0.00139 0.00212 -0.00054 0.00028 0.00102 3.05668 3.05670 3.61209 3.68019 2.26435 2.07544 2.07730 2.07543 2.13408 1.91200 1.86821 1.91223 1.86845 1.72268 1.85499 1.83145 1.85503 1.96636 1.97600 1.96634 3.18144 3.11871 3.00352 -1.19291 0.89384 -0.89416 1.19259 -3.00384 1.05484 -3.14159 -1.05483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001109 0.000418 0.006502 0.002495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.825891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 4 5 5 5 2 3 5 6 6 7 8 9 1.616 1.616 1.91 1.9454 1.1987 1.098 1.0996 1.098 -DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 5 1 1 1 7 7 8 1 1 1 1 1 1 5 5 5 5 5 5 3 5 6 5 6 6 7 8 9 8 9 9 122.0938 109.5882 107.0641 109.6044 107.0306 98.8748 106.3488 104.7722 106.3674 112.6646 113.2273 112.6612 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A13 1 6 4 9 -1 182.0497 -DE/DX|=|0.0003 D1 D2 D3 D4 D5 D6 D7 D8 2 2 2 3 3 3 6 6 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 8 9 7 8 9 7 8 172.2343 -68.2506 51.2694 -51.2643 68.2508 -172.2292 60.469 -180.0159 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 102.0919 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0.99576 1.01024 1.04147 1.27075 1.39855 1.54133 4.98357 5.03923 5.10404 7.25212 22.42254 22.49328 31.44430 41.45171 41.47353 191.50374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.37794 -18.79299 -18.79296 -14.05898 -9.97927 -9.96757 -7.98002 -5.99978 -5.99691 -5.99544 -1.13647 -1.01917 -0.88657 -0.79574 -0.68129 -0.56979 -0.49266 -0.47395 -0.44785 -0.42379 -0.36255 -0.35879 -0.35168 -0.31591 -0.30096 -0.29828 -0.29209 -0.08927 -0.05514 -0.05035 -0.04498 0.05484 0.06618 0.07579 0.10915 0.16848 0.17352 0.18561 0.21550 0.24267 0.29634 0.30514 0.39552 0.43789 0.49687 0.51760 0.51806 0.56946 0.57605 0.59852 0.61987 0.68935 0.72326 0.73336 0.73406 0.79096 0.83572 0.94199 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0.00900 0.00003 0.00007 0.00011 0.00011 0.00438 -0.00016 0.00067 0.00135 0.00054 0.00120 -0.00243 -0.00658 0.00373 -0.02210 0.00197 -0.05931 0.01813 -0.11671 -0.06202 0.07430 -0.03300 0.00764 -0.00347 0.10056 0.09288 0.00500 0.09110 0.15294 -0.00479 0.15356 0.09040 -0.81071 1.12279 -0.95971 -0.97846 -1.32381 -0.05573 0.66571 -0.31882 -0.30126 0.15970 -0.02683 -0.31034 -0.02968 -0.17764 -0.24048 -0.28493 -0.35532 0.13074 -0.11996 0.47889 0.51045 0.04844 0.39027 0.07935 0.48285 -1.58564 0.43015 -1.89208 0.28840 -0.93548 -0.19274 0.35965 0.09965 -0.07921 -0.09716 -0.12335 -0.03922 -0.07174 -0.17097 -0.00994 -0.00163 -0.01093 -0.00684 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|9 H 1S|2S 0.74092 1.22756 0.97469 1.00702 1.16700 0.40185 1.79707 1.80083 1.80160 0.20918 0.20802 0.20681 0.71329 0.76160 0.77171 0.47754 0.39850 0.16236 1.13258 0.85900 0.96272 1.02628 1.22726 1.18186 0.98864 0.46576 0.40878 0.28113 1.13258 0.85900 0.96272 1.02627 1.22719 1.18264 0.98806 0.46571 0.40931 0.28051 1.16050 0.82948 0.96658 0.72507 1.08987 0.79050 0.81899 0.13075 0.19258 0.20641 1.17410 0.81426 0.73473 0.77723 0.96092 0.83307 0.99555 0.20814 0.08320 0.19302 1.17464 0.81372 0.80394 0.43260 0.94835 0.81490 0.80832 0.10089 0.20021 0.20846 0.49896 0.21202 0.49984 0.19166 0.49893 0.21205 3.0702 4.4926 -0.0063 5.4415 -45.2177 -40.1736 -48.1304 5.9076 -0.0067 -0.0127 -0.7104 4.3336 -3.6232 5.9076 -0.0067 -0.0127 8.8435 3.0470 -0.0379 -4.8967 1.8895 0.0003 -12.9763 7.5679 0.0196 -0.0144 -440.4141 -186.7359 -170.7156 7.8857 -0.0004 -1.9225 0.0027 -0.0184 0.0028 -97.1853 -100.3560 -59.2961 -0.0104 0.0151 3.6836 0 0 0 0 0 0 0 0 0 102.0919 AuxInfo=1/0/N:5,6,4,2,3,1/E:(4,5)/CRV:2.2,3.1,4.1,5.1/rA:9SO1O1N1CC2HHH/rB:s1;s1;;s1;s1s4;s5;s5;s5;/rC:;;;;;;;;; 0.000000 1.615991 0.000000 1.616016 2.828058 0.000000 3.143461 3.924141 3.927112 0.000000 1.910017 2.886033 2.886338 3.945223 0.000000 1.945378 2.870699 2.870105 1.198697 2.929018 0.000000 2.456526 3.772168 3.007517 3.882283 1.098028 3.025663 0.000000 2.434837 3.116658 3.116998 4.973120 1.099637 3.887825 1.829043 0.000000 2.456801 3.007502 3.772591 3.880467 1.098044 3.026221 1.833674 1.829021 0.000000 3.7635317 2.1206588 2.0945677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F 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= 5387 LenC2= 1046 LenP2D= 3770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -680.120142348610 -679.897207378139 0.222934970471 -680.447057699001 -0.549850320863 -680.520760329376 -0.073702630375 -680.535726199373 -0.014965869996 -680.546638653517 -0.010912454144 -680.548646264954 -0.002007611437 -680.548736983616 -0.000090718662 -680.548737876850 -0.000000893234 -680.548675058150 0.000062818700 -680.548674802591 0.000000255559 -680.548675091223 -0.000000288632 -680.548675128405 -0.000000037182 -680.548675137032 -0.000000008628 -680.548675137102 -0.000000000069 -680.548675137178 -0.000000000077 -680.548675137182 -0.000000000003 -680.548675137 17 6.798668568030e+02 -2.221733711258e+03 5.539744895689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20790341e+00 1.76752074e+00 -2.47779224e-03 1 2 3 4 5 6 7 8 9 16 8 8 7 6 6 1 1 1 -0.049871064 0.103094825 -0.000427996 0.042388146 -0.086973539 -0.169229368 0.042337101 -0.086548952 0.169758649 -0.075470205 0.006892965 0.000001933 0.016674492 0.040354109 -0.000095394 0.021308117 0.019909985 -0.000038270 -0.001700369 0.002221759 0.004123337 0.006021145 -0.001133488 0.000002449 -0.001687362 0.002182335 -0.004095340 0.169758649 0.060186036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -680.625510402918 -680.626290956058 -0.000780553139 -680.625885497025 0.000405459032 -680.626321279340 -0.000435782315 -680.626346051288 -0.000024771948 -680.626347336936 -0.000001285648 -680.626348214398 -0.000000877462 -680.626381747171 -0.000033532774 -680.626381626511 0.000000120661 -680.626381706564 -0.000000080053 -680.626381749796 -0.000000043233 -680.626381785624 -0.000000035828 -680.626381786293 -0.000000000668 -680.626381786348 -0.000000000055 -680.626381786363 -0.000000000015 -680.626381786367 -0.000000000004 -680.626381786 16 6.783760574717e+02 -2.170247639349e+03 5.295454205397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.353559 -18.813120 -18.813034 -14.071707 -9.992275 -9.991342 -7.944596 -5.964031 -5.963558 -5.961410 -1.023188 -0.930458 -0.877944 -0.766759 -0.663333 -0.537241 -0.475618 -0.469815 -0.444410 -0.426654 -0.365675 -0.349836 -0.347774 -0.299814 -0.285932 -0.285474 -0.280683 -0.149100 -0.094350 -0.089313 -0.087546 -0.020798 0.015892 0.060899 0.110880 0.120165 0.174610 0.190991 0.209107 0.237597 0.281816 0.296012 0.388533 0.436554 0.465821 0.471809 0.508646 0.545377 0.587909 0.603265 0.648243 0.654034 0.695456 0.716699 0.725324 0.777160 0.833753 0.870545 0.985162 0.996048 1.037003 1.267182 1.296166 1.417531 5.001752 5.019032 5.020502 7.237045 22.374153 22.465014 31.424635 41.354903 41.376281 191.464063 121.098385 29.118742 29.118747 22.047341 15.953772 15.951225 18.407192 17.469799 17.475242 17.477311 2.636388 2.868829 2.266467 2.000562 2.182842 2.053399 2.064455 1.590794 1.223116 2.095122 2.131832 1.471401 1.475576 2.174807 2.160133 2.304429 2.370123 3.087337 2.513800 2.444412 2.020524 2.491259 2.702119 1.269358 1.080344 1.416166 1.277856 1.218780 1.423084 1.126791 1.509745 1.482994 2.282004 1.493296 2.695851 2.354373 2.429516 2.331575 2.501533 2.390318 3.712132 2.649578 2.588197 2.715462 2.486792 2.700232 3.010699 3.301822 2.845264 2.652282 2.770462 3.883043 4.848730 4.875346 13.838285 13.882922 13.832173 29.699890 57.411286 57.395884 80.061668 105.859202 105.857523 495.275772 6.783760574717D+02 PT125.200S 2017-06-16T20:06:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S O O N C C H H H 1.172459 -0.534013 -0.533983 0.089267 -0.774226 -0.306033 0.289021 0.308498 0.289011 0.00000 -9.99134 -7.94460 -5.96403 -5.96356 -5.96141 -1.02319 -0.93046 -0.87794 -0.76676 -0.66333 -0.53724 -0.47562 -0.46981 -0.44441 -0.42665 -0.36567 -0.34984 -0.34777 -0.29981 -0.28593 -0.28547 -0.28068 -0.14910 -0.09435 -0.08931 -0.08755 -0.02080 0.01589 0.06090 0.11088 0.12016 0.17461 0.19099 0.20911 0.23760 0.28182 0.29601 0.38853 0.43655 0.46582 0.47181 0.50865 0.54538 0.58791 0.60327 0.64824 0.65403 0.69546 0.71670 0.72532 0.77716 0.83375 0.87054 0.98516 0.99605 1.03700 1.26718 1.29617 1.41753 5.00175 5.01903 5.02050 7.23705 22.37415 22.46501 31.42464 41.35490 41.37628 191.46406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.35356 -18.81312 -18.81303 -14.07171 -9.99227 -9.99134 -7.94460 -5.96403 -5.96356 -5.96141 -1.02319 -0.93046 -0.87794 -0.76676 -0.66333 -0.53724 -0.47562 -0.46981 -0.44441 -0.42665 -0.36567 -0.34984 -0.34777 -0.29981 -0.28593 -0.28547 -0.28068 -0.14910 -0.09435 -0.08931 -0.08755 -0.02080 0.01589 0.06090 0.11088 0.12016 0.17461 0.19099 0.20911 0.23760 0.28182 0.29601 0.38853 0.43655 0.46582 0.47181 0.50865 0.54538 0.58791 0.60327 0.64824 0.65403 0.69546 0.71670 0.72532 0.77716 0.83375 0.87054 0.98516 0.99605 1.03700 1.26718 1.29617 1.41753 5.00175 5.01903 5.02050 7.23705 22.37415 22.46501 31.42464 41.35490 41.37628 191.46406 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 -0.00021 -0.00010 0.02368 0.00001 0.00026 0.01323 0.01712 0.01142 -0.00494 0.00001 -0.00338 -0.00001 -0.00259 0.00001 0.00024 -0.00136 -0.00129 -0.00010 0.00000 0.01929 0.00444 -0.00860 -0.00054 -0.00196 -0.00003 0.00250 0.00138 0.00001 -0.00385 0.00001 -0.00231 -0.00244 0.00002 0.00481 -0.01519 -0.00343 -0.00001 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0.00019 -0.06754 0.07737 -0.00010 -0.05159 -0.15044 -0.11416 -0.00270 0.06157 0.12382 -0.00043 0.05310 -0.00972 -0.03611 -0.00010 -0.00007 0.14184 -0.00001 -0.00486 0.00077 -0.14446 1.07084 -0.00055 -0.96049 -0.21483 -0.00081 0.20555 0.00476 0.00011 0.00717 0.03106 0.01651 0.02254 -0.00159 -0.00001 -0.00689 0.00586 -0.00006 -0.00010 -0.00009 -0.00006 0.00378 0.00191 -0.00057 0.00000 0.00000 0.00026 0.00111 0.00000 -0.00622 -0.00738 -0.01853 -0.00411 -0.07528 0.00023 0.14065 0.00009 -0.01855 -0.00037 0.06556 0.02930 0.04691 0.00365 -0.00013 -0.04965 -0.19099 -0.15848 -0.00602 -0.23182 0.00003 -0.99210 2.07437 -0.00815 -0.13317 0.00104 -0.20520 0.18125 -0.00017 -0.68553 -0.44589 -0.30709 -0.01899 0.62237 0.19775 -0.00272 0.55444 0.72820 0.05017 -0.00158 0.00528 -0.64740 -0.00300 -0.06912 -0.91951 0.74819 -1.24209 0.00087 2.23416 0.31009 0.00081 -0.16981 -0.01738 -0.00043 -0.02969 0.06244 -0.11605 -0.14294 0.00291 0.00002 0.00619 0.01339 -0.00004 0.00004 -0.00005 -0.00005 -0.00055 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-0.08191 -0.18935 0.41901 0.13377 -0.68865 -0.20113 0.43625 -1.19035 0.91367 -0.08441 -1.85646 -0.99902 -0.19542 -0.50218 0.14871 -0.06516 -0.11126 -0.10044 -0.03284 -0.03744 -0.17339 -0.00996 0.00483 -0.01251 -0.00538 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|9 H 1S|2S 0.74106 1.22736 0.97772 1.00562 1.15408 0.57113 1.79492 1.79820 1.79739 0.21063 0.20899 0.20742 0.66063 0.71563 0.72150 0.53079 0.44216 0.23847 1.13292 0.85884 0.98582 1.02353 1.18082 1.17631 0.88911 0.47458 0.45566 0.31347 1.13292 0.85884 0.98580 1.02355 1.18115 1.17701 0.88811 0.47466 0.45615 0.31297 1.16061 0.82940 0.97627 0.75648 1.04043 0.80999 0.80808 0.13972 0.21530 0.22160 1.17433 0.81424 0.73992 0.79695 0.94829 0.74863 0.98604 0.21137 0.09122 0.20559 1.17493 0.81378 0.80416 0.51922 0.88182 0.77658 0.77529 0.06661 0.19637 0.20921 0.49877 0.21220 0.49892 0.20083 0.49876 0.21219 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S O O N C C H H H 0.996303 -0.491047 -0.491157 0.042125 -0.716569 -0.217992 0.289031 0.300253 0.289053 0.00000 9.26020958e-01 1.72007685e+00 -2.33273110e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3537 4.3720 -0.0059 4.9653 -46.9835 -41.0627 -48.3036 7.0948 -0.0217 -0.0076 -1.5336 4.3872 -2.8537 7.0948 -0.0217 -0.0076 6.3118 7.4512 -0.0606 -5.7992 2.5494 0.0070 -14.0772 8.6893 0.0069 -0.0103 -511.7403 -220.4231 -194.8729 34.3095 -0.2600 20.0356 0.0463 -0.1621 0.0600 -115.5379 -116.2079 -69.7003 0.0307 -0.0406 10.6354 0 -680.6263818 2.403E-9 5.213E-4 -1.1401847,3.2618093,-2.1216246,5.2747843,-0.0161603,-0.0056248 C01 [X(C2H3N1O2S1)] 0.926021 1.7200768 -0.0023327 @ -0.000186600 -0.000230943 0.000108516 0.000233045 -0.000256849 -0.001085253 0.000290741 -0.000244969 0.001049047 0.001067500 -0.000300667 0.000070427 0.000514405 -0.000072522 0.000006424 -0.001600678 0.000655258 -0.000158458 -0.000069391 0.000094991 0.000142387 -0.000171617 0.000283777 0.000002487 -0.000077404 0.000071925 -0.000135577 102.0919 AuxInfo=1/0/N:5,6,4,2,3,1/E:(4,5)/CRV:2.2,3.1,4.1,5.1/rA:9SO1O1N1CC2HHH/rB:s1;s1;;s1;s1s4;s5;s5;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000090422 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H3NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0919 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(4,5)/CRV:2.2,3.1,4.1,5.1/rA:9SO1O1N1CC2HHH/rB:s1;s1;;s1;s1s4;s5;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27081.inp" -scrdir="/scratch/" chk=000090422-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 000090422 1 2 3 4 5 6 7 8 9 32 16 16 14 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001591 0.000522 0.008987 0.003640 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.156674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 281.6997927757 74 168 74 27 27 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 0 102.0919 AuxInfo=1/0/N:5,6,4,2,3,1/E:(4,5)/CRV:2.2,3.1,4.1,5.1/rA:9SO1O1N1CC2HHH/rB:s1;s1;;s1;s1s4;s5;s5;s5;/rC:;;;;;;;;; 0.000000 1.615992 0.000000 1.616016 2.828058 0.000000 3.143461 3.924140 3.927112 0.000000 1.910017 2.886034 2.886338 3.945223 0.000000 1.945377 2.870699 2.870105 1.198697 2.929018 0.000000 2.456526 3.772168 3.007517 3.882284 1.098027 3.025663 0.000000 2.434838 3.116658 3.116997 4.973120 1.099637 3.887826 1.829043 0.000000 2.456801 3.007502 3.772591 3.880467 1.098044 3.026221 1.833674 1.829021 0.000000 C2H3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 102.0919 AuxInfo=1/0/N:5,6,4,2,3,1/E:(4,5)/CRV:2.2,3.1,4.1,5.1/rA:9SO1O1N1CC2HHH/rB:s1;s1;;s1;s1s4;s5;s5;s5;/rC:;;;;;;;;; 3.7635317 2.1206593 2.0945678 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= 5387 LenC2= 1046 LenP2D= 3770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -680.130777910777 -680.219092668376 -0.088314757599 -680.366106452186 -0.147013783810 -679.095702228221 1.270404223965 -680.551669174174 -1.455966945953 -680.398471044629 0.153198129545 -680.590082547665 -0.191611503036 -680.624588925653 -0.034506377989 -680.626052673001 -0.001463747348 -680.626340883795 -0.000288210794 -680.626346071598 -0.000005187803 -680.626350918292 -0.000004846694 -680.626351235085 -0.000000316793 -680.626385743975 -0.000034508891 -680.626385773830 -0.000000029855 -680.626385763147 0.000000010683 -680.626385774586 -0.000000011438 -680.626385775241 -0.000000000656 -680.626385775273 -0.000000000031 -680.626385775286 -0.000000000014 -680.626385775287 0.000000000000 -680.626385775288 -0.000000000001 -680.626385775 22 6.783760550705e+02 -2.170247639914e+03 5.295454062930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 402653184 MDV= 398765481 LenX= 398765481 LenY= 398759564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402653016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747287. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.23D-15 3.33D-09 XBig12= 1.91D+02 7.68D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.23D-15 3.33D-09 XBig12= 1.83D+02 3.41D+00. 27 vectors produced by pass 2 Test12= 4.23D-15 3.33D-09 XBig12= 7.72D-01 2.18D-01. 27 vectors produced by pass 3 Test12= 4.23D-15 3.33D-09 XBig12= 1.19D-03 7.13D-03. 24 vectors produced by pass 4 Test12= 4.23D-15 3.33D-09 XBig12= 3.35D-07 1.32D-04. 6 vectors produced by pass 5 Test12= 4.23D-15 3.33D-09 XBig12= 2.19D-11 8.75D-07. 3 vectors produced by pass 6 Test12= 4.23D-15 3.33D-09 XBig12= 7.82D-15 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 141 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.934 1.094 49.145 0.021 0.006 51.655 167.579 20.539 96.081 0.108 0.041 154.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT88S 2017-06-16T20:07:24.000+02:00 -88.35356 -18.81313 -18.81304 -14.07170 -9.99227 -9.99134 -7.94460 -5.96403 -5.96356 -5.96141 -1.02319 -0.93046 -0.87794 -0.76676 -0.66333 -0.53724 -0.47562 -0.46981 -0.44441 -0.42666 -0.36567 -0.34983 -0.34777 -0.29982 -0.28594 -0.28548 -0.28069 -0.14910 -0.09435 -0.08931 -0.08755 -0.02080 0.01589 0.06090 0.11088 0.12016 0.17461 0.19099 0.20910 0.23759 0.28184 0.29605 0.38854 0.43656 0.46580 0.47181 0.50864 0.54539 0.58791 0.60325 0.64824 0.65402 0.69546 0.71670 0.72532 0.77715 0.83376 0.87056 0.98515 0.99605 1.03700 1.26720 1.29616 1.41752 5.00177 5.01903 5.02048 7.23705 22.37416 22.46501 31.42464 41.35490 41.37628 191.46406 1-A. 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