Gaussian 09 GINC-KIMIK2109 CBGUSER 000005437 EM64L-G09RevD.01 14-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 114.1026 0 1 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30463.inp" -scrdir="/scratch/" chk=000005437.chk nprocshared=8 mem=21GB #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 000005437 1 2 3 4 5 6 7 8 9 10 32 16 16 14 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 1 1 1 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 3 4 4 4 5 5 5 5 7 6 7 6 7 10 6 8 9 1.8092 1.751 1.2259 1.2217 1.3788 1.3703 1.0149 1.5038 1.0927 1.0926 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 A15 A16 5 6 6 7 1 1 1 6 6 8 2 2 4 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 10 10 6 8 9 8 9 9 4 5 5 3 4 4 93.9915 119.1826 120.3506 120.4668 106.2376 110.2624 110.2581 109.729 109.7296 110.5329 125.3445 123.2461 111.4094 123.4292 109.1788 127.392 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|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 7 5 5 7 7 10 10 6 6 10 10 1 1 8 8 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 7 7 7 7 6 6 6 6 6 6 6 8 9 3 4 2 5 2 5 1 3 1 3 2 4 2 4 2 4 -0.0391 -118.8751 118.7955 -179.9404 0.0369 -179.9525 -0.0064 0.0236 179.9697 -0.0244 179.9517 179.9996 -0.0244 179.9798 0.0324 -60.834 119.2185 60.7985 -119.1489 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 55 100 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 10 10 10 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= 1378 NPrTT= 6941 LenC2= 1331 LenP2D= 4996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.36D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.01188 0.01699 0.01748 0.02028 0.05616 0.07387 0.10395 0.11229 0.15055 0.16373 0.23673 0.24729 0.25048 0.25713 0.26349 0.31737 0.34508 0.34692 0.45179 0.47350 0.49782 0.92033 0.92684 RFO step: Lambda=-8.16560146D-06. 1 2 3 0.00113586 0.00000224 0.00000000 0.00000318 0.00000234 0.00000234 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.56941 3.51478 2.36691 2.34838 2.65481 2.67044 1.93540 2.89603 2.08096 2.08096 1.59238 2.10373 2.10466 2.07479 1.89225 1.91747 1.91751 1.91378 1.91388 1.90887 2.17174 2.17502 1.93643 2.19174 1.89999 2.19145 -0.00017 -2.09132 2.09112 3.14071 0.00026 -3.14141 0.00017 0.00024 -3.14137 -0.00031 -3.14076 3.14124 0.00078 -3.14156 0.00004 -1.04811 2.09349 1.04807 -2.09351 -0.00026 0.00047 -0.00027 -0.00150 -0.00046 -0.00103 -0.00005 -0.00070 -0.00018 -0.00018 -0.00011 0.00015 -0.00028 0.00013 -0.00016 -0.00003 -0.00003 0.00008 0.00006 0.00007 -0.00012 -0.00016 0.00028 -0.00037 -0.00016 0.00053 0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00009 -0.00009 0.00009 0.00009 0.00224 0.00487 0.00028 -0.00080 -0.00049 -0.00018 -0.00001 -0.00170 -0.00015 -0.00015 -0.00100 0.00087 0.00009 -0.00096 0.00040 -0.00150 -0.00147 0.00073 0.00076 0.00108 -0.00049 -0.00021 0.00070 0.00026 -0.00097 0.00071 -0.00009 -0.00034 0.00021 -0.00026 0.00012 0.00008 0.00004 0.00009 0.00005 -0.00012 0.00026 -0.00013 0.00025 0.00002 0.00005 -0.00113 -0.00110 0.00111 0.00114 -0.00159 -0.00014 -0.00038 -0.00124 -0.00069 -0.00211 -0.00005 -0.00126 -0.00042 -0.00042 0.00049 -0.00007 -0.00162 0.00169 -0.00085 0.00014 0.00004 0.00021 0.00002 0.00043 -0.00037 -0.00051 0.00088 -0.00151 -0.00045 0.00196 0.00122 0.00140 0.00075 0.00271 -0.00158 -0.00073 -0.00073 -0.00071 -0.00071 0.00167 -0.00261 0.00165 -0.00263 -0.00057 -0.00057 -0.00079 -0.00079 -0.00012 -0.00012 0.00065 0.00473 -0.00010 -0.00205 -0.00118 -0.00228 -0.00006 -0.00296 -0.00056 -0.00057 -0.00051 0.00080 -0.00153 0.00073 -0.00045 -0.00136 -0.00144 0.00094 0.00079 0.00150 -0.00085 -0.00072 0.00157 -0.00125 -0.00142 0.00267 0.00112 0.00106 0.00096 0.00244 -0.00146 -0.00065 -0.00069 -0.00062 -0.00066 0.00155 -0.00236 0.00153 -0.00238 -0.00056 -0.00052 -0.00192 -0.00189 0.00099 0.00103 3.57006 3.51951 2.36681 2.34634 2.65364 2.66816 1.93534 2.89307 2.08040 2.08039 1.59187 2.10453 2.10313 2.07552 1.89181 1.91611 1.91607 1.91472 1.91467 1.91037 2.17089 2.17430 1.93800 2.19049 1.89857 2.19412 0.00095 -2.09026 2.09208 -3.14004 -0.00120 3.14113 -0.00051 -0.00038 3.14116 0.00125 3.14007 -3.14042 -0.00160 3.14107 -0.00047 -1.05003 2.09161 1.04906 -2.09248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001499 0.000341 0.003236 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.563395e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 4 4 4 5 5 5 5 7 6 7 6 7 10 6 8 9 1.8888 1.8599 1.2525 1.2427 1.4049 1.4131 1.0242 1.5325 1.1012 1.1012 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0015|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 6 6 7 1 1 1 6 6 8 2 2 4 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 10 10 6 8 9 8 9 9 4 5 5 3 4 4 91.2366 120.5348 120.5883 118.8768 108.4181 109.863 109.8651 109.6517 109.6575 109.3704 124.4317 124.6193 110.949 125.5774 108.8615 125.5611 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 7 7 7 5 5 7 7 10 10 6 6 10 10 1 1 8 8 9 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 6 6 6 6 7 7 7 7 6 6 6 6 6 6 8 9 3 4 2 5 2 5 1 3 1 3 2 4 2 4 2 -0.0098 -119.8236 119.8122 -180.0507 0.0147 180.0107 0.01 0.0137 180.013 -0.0175 180.0479 -180.0205 0.0449 180.0018 0.0025 -60.0523 119.9484 60.05 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 114.1026 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; 0.000000 3.849863 0.000000 2.629742 4.619971 0.000000 2.553522 2.315058 2.324555 0.000000 1.809170 2.405265 3.805177 2.382476 0.000000 2.656288 1.225864 3.532946 1.378825 1.503765 0.000000 1.751025 3.524228 1.221671 1.370339 2.603885 2.370984 0.000000 2.415829 2.748920 4.501731 3.104788 1.092662 2.136481 3.341391 0.000000 2.415752 2.748710 4.500594 3.104324 1.092636 2.136470 3.340681 1.795901 0.000000 3.527942 2.603760 2.628562 1.014909 3.337020 2.084560 2.078032 3.999755 3.999145 0.000000 4.1209401 2.0601205 1.3857331 -10.05346 -9.96592 -7.73106 -5.75361 -5.74839 -5.74038 -1.02858 -1.00843 -0.92382 -0.79405 -0.68955 -0.61456 -0.59475 -0.48170 -0.47666 -0.44281 -0.41810 -0.40617 -0.39448 -0.37484 -0.34705 -0.28369 -0.26776 -0.24674 -0.24168 -0.08751 -0.02474 -0.02018 0.02075 0.06438 0.08317 0.12561 0.14303 0.16397 0.19072 0.21803 0.22975 0.25638 0.27747 0.29251 0.31566 0.31672 0.33587 0.37690 0.42593 0.46583 0.50899 0.50969 0.54377 0.55092 0.56358 0.59061 0.65688 0.70930 0.71034 0.71365 0.76382 0.78722 0.82952 0.86199 0.88738 0.89926 1.03026 1.06228 1.15451 1.27900 1.59141 1.61320 5.08034 5.10013 5.18597 7.32403 22.31174 22.39547 22.55696 31.40485 41.49200 41.49977 191.57329 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 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 -88.12573 -18.78484 -18.78357 -14.08312 -10.05359 -10.05346 -9.96592 -7.73106 -5.75361 -5.74839 -5.74038 -1.02858 -1.00843 -0.92382 -0.79405 -0.68955 -0.61456 -0.59475 -0.48170 -0.47666 -0.44281 -0.41810 -0.40617 -0.39448 -0.37484 -0.34705 -0.28369 -0.26776 -0.24674 -0.24168 -0.08751 -0.02474 -0.02018 0.02075 0.06438 0.08317 0.12561 0.14303 0.16397 0.19072 0.21803 0.22975 0.25638 0.27747 0.29251 0.31566 0.31672 0.33587 0.37690 0.42593 0.46583 0.50899 0.50969 0.54377 0.55092 0.56358 0.59061 0.65688 0.70930 0.71034 0.71365 0.76382 0.78722 0.82952 0.86199 0.88738 0.89926 1.03026 1.06228 1.15451 1.27900 1.59141 1.61320 5.08034 5.10013 5.18597 7.32403 22.31174 22.39547 22.55696 31.40485 41.49200 41.49977 191.57329 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 0.00001 -0.00201 0.00000 0.00345 -0.00166 0.00492 0.02103 0.01472 0.00823 -0.01341 0.00000 0.00222 -0.00767 0.00000 -0.00470 -0.00166 -0.00001 0.01364 0.00000 -0.00246 0.00000 0.00020 0.00000 -0.00002 -0.00316 -0.01350 0.00598 0.00525 0.00522 0.00408 0.00000 0.00011 0.00000 -0.00356 -0.00061 0.00000 -0.00157 0.00000 0.00083 -0.00397 -0.00206 -0.01444 0.00169 0.00016 0.00748 -0.00365 -0.00037 0.00000 0.00129 0.00220 0.00059 -0.02037 -0.00239 -0.00001 0.00552 -0.00921 0.00323 -0.00576 -0.00178 -0.00540 -0.00001 0.00540 0.00391 0.00053 0.00183 0.00000 0.00283 -0.00071 0.10875 -0.00113 -0.00059 -0.00026 -0.00024 -0.00005 -0.00017 -1.52053 0.67074 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.32334 0.00002 -0.00574 0.00000 0.01027 -0.00494 0.01468 0.06292 0.04409 0.02470 -0.04027 0.00000 0.00674 -0.02315 0.00001 -0.01411 -0.00505 -0.00003 0.04124 0.00000 -0.00743 -0.00001 0.00061 0.00001 -0.00007 -0.00967 -0.04108 0.01867 0.01557 0.01576 0.01248 0.00001 -0.00019 -0.00001 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-0.18392 -0.26852 -0.19354 -0.05502 -0.52083 -0.01113 0.14199 -0.07654 -0.07435 -0.15726 -0.44504 -0.15680 0.22441 0.19456 0.20733 0.53225 0.23516 -0.28885 0.40512 0.49763 -1.38297 0.25936 0.45050 -2.34900 1.17088 0.37284 -0.11400 0.20506 -0.10979 0.08670 -0.01348 -0.10317 -0.09854 0.07686 -0.13559 0.01922 -0.00823 0.00792 -0.01918 -0.00002 0.00000 0.00002 0.00018 0.00004 0.00007 -0.00004 -0.00029 -0.00003 -0.00017 0.00000 0.04078 0.00072 0.07854 -0.08516 -0.00829 -0.04821 -0.21797 0.00010 -0.13160 -0.06896 0.00003 0.07537 0.00667 0.00007 -0.06008 -0.00002 -0.02232 0.00000 0.00377 0.00003 -0.00012 -0.05708 0.13394 0.11156 0.03811 0.06451 -0.11138 -0.00020 0.01431 -0.00008 -0.02476 -0.01451 -0.00003 0.04509 -0.00069 0.13050 0.14438 0.12098 -0.06754 0.01533 0.00072 0.03343 0.09569 0.10531 0.00016 0.14174 0.00467 0.00290 -0.09841 0.00990 0.00009 -0.28591 -0.61847 -0.12518 0.15359 -0.08888 1.08505 0.00194 0.39111 -0.62858 -0.11547 -0.06874 -0.00002 0.01977 0.00788 0.02508 -0.00216 -0.00036 0.00243 -0.00805 -0.00481 -0.00460 0.00488 0.00012 -0.00039 -0.00042 -0.00040 -0.00033 -0.00016 0.00142 0.00168 -0.00064 -0.00021 0.00000 0.04008 -0.00087 -0.02430 -0.00654 0.00157 -0.00969 -0.06353 0.00009 -0.05592 -0.07765 0.00009 0.10684 0.00684 0.00011 -0.09409 -0.00005 -0.01002 0.00004 0.00937 0.00006 -0.00058 -0.29222 1.05909 1.50341 0.80464 0.47705 -0.59682 -0.00092 -0.01902 -0.00111 0.64618 -0.53501 -0.00099 0.51704 -0.00236 0.48181 0.04721 -0.01760 0.08972 -0.05124 -0.00799 -0.37051 -0.04079 0.23137 0.00057 1.01589 -0.25527 0.00250 -0.09126 -0.36356 -0.00178 2.66983 1.36611 0.56449 -0.89626 -0.16582 0.10745 0.00075 -0.11199 1.00625 -0.02551 -0.04002 0.00010 0.00694 0.07123 -0.12995 -0.00403 0.02226 -0.06635 0.01535 0.00588 0.00565 -0.02666 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 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 75 76 77 78 79 80 81 82 83 84 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74106 1.22733 0.97750 1.00807 1.09343 0.80966 1.79187 1.79543 1.81012 0.21132 0.21037 0.20851 0.62597 0.67246 0.85589 0.32205 0.43937 0.87483 1.13250 0.85918 0.97793 0.83840 1.09759 1.28586 1.00763 0.23929 0.39253 0.34889 1.13250 0.85918 0.97949 0.83154 1.09436 1.26006 1.03529 0.22514 0.36534 0.35548 1.15911 0.83111 0.83819 0.65158 0.99321 1.00997 1.15367 0.00148 0.24211 0.45231 1.17416 0.81419 0.72363 0.79670 0.84408 0.90589 0.98537 0.08908 0.13379 0.33873 1.17448 0.81420 0.79786 0.15712 0.86317 0.90902 0.74287 0.03246 0.11241 0.13652 1.17438 0.81427 0.79555 0.32904 0.88016 0.91041 0.78356 0.07634 0.18048 0.19342 0.50485 0.17721 0.50486 0.17714 0.48213 0.14433 1.4962 0.9239 0.0010 1.7585 -63.1105 -42.8451 -45.9270 3.6375 -0.0016 -0.0033 -12.4830 7.7825 4.7005 3.6375 -0.0016 -0.0033 14.0665 -42.2782 -0.0115 11.8667 5.2319 0.0105 7.7073 -11.0561 0.0003 0.0006 -707.2807 -336.6548 -52.9335 22.4667 0.0032 32.6851 -0.0084 0.0052 -0.0100 -169.2795 -103.2157 -68.5691 -0.0035 0.0043 11.8657 0 0 0 0 0 0 0 0 0 0 114.1026 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; 0.000000 4.004872 0.000000 2.773668 4.703386 0.000000 2.675019 2.352082 2.363027 0.000000 1.888848 2.469495 3.910105 2.421114 0.000000 2.783073 1.252513 3.612905 1.404867 1.532516 0.000000 1.859942 3.616389 1.242712 1.413135 2.679322 2.447014 0.000000 2.488740 2.811746 4.620502 3.152784 1.101197 2.167101 3.427896 0.000000 2.488770 2.811823 4.620772 3.152850 1.101197 2.167175 3.427817 1.797128 0.000000 3.654348 2.638580 2.632934 1.024170 3.386716 2.118233 2.108020 4.058715 4.058881 0.000000 3.7398917 1.9612383 1.2973050 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= 82 82 82 82 82 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 6941 LenC2= 1323 LenP2D= 4922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.25D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 82 82 82 82 82 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -718.708379600734 -718.302734172990 0.405645427744 -718.661489054229 -0.358754881239 -718.933808101425 -0.272319047196 -718.932173347185 0.001634754240 -718.933879195311 -0.001705848126 -718.934545678151 -0.000666482840 -718.934566324563 -0.000020646412 -718.934570611534 -0.000004286971 -718.934571060227 -0.000000448694 -718.934708996453 -0.000137936226 -718.934709087259 -0.000000090806 -718.934709039431 0.000000047828 -718.934709096246 -0.000000056814 -718.934709098194 -0.000000001948 -718.934709098248 -0.000000000054 -718.934709098259 -0.000000000011 -718.934709098261 -0.000000000002 -718.934709098 18 7.172425956398e+02 -2.412688206483e+03 6.191328146329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.88667121e-01 3.63503971e-01 4.01809730e-04 1 2 3 4 5 6 7 8 9 10 16 8 8 7 6 6 6 1 1 1 -0.024507161 0.054480906 0.000015068 0.037423833 -0.020316303 0.000027205 -0.035245002 -0.022065622 0.000010540 0.011719978 -0.024155521 0.000037439 0.009363589 0.005392988 0.000055723 -0.002142806 0.010417652 -0.000089194 -0.005263930 -0.001799469 -0.000033331 0.004609475 0.002541239 0.002512520 0.004620339 0.002535357 -0.002536458 -0.000578316 -0.007031227 0.000000488 0.054480906 0.016543736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.946668188848 -718.946692156374 -0.000023967526 -718.946629117964 0.000063038410 -718.946721268595 -0.000092150631 -718.946726758974 -0.000005490378 -718.946726785958 -0.000000026985 -718.946726820366 -0.000000034408 -718.946726823029 -0.000000002663 -718.946726823295 -0.000000000266 -718.946726823312 -0.000000000016 -718.946726823308 0.000000000004 -718.946726823 11 7.165343313043e+02 -2.389705816096e+03 6.081328125474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 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 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 -88.131781 -18.794948 -18.789036 -14.087203 -10.064680 -10.058889 -9.973508 -7.732876 -5.755690 -5.751430 -5.742283 -1.013896 -0.997021 -0.904686 -0.769642 -0.678041 -0.603870 -0.585186 -0.466789 -0.464679 -0.439251 -0.409132 -0.406011 -0.395359 -0.367331 -0.349641 -0.282658 -0.272361 -0.246370 -0.244457 -0.096500 -0.048780 -0.039258 -0.009804 0.054845 0.083172 0.113683 0.123865 0.156344 0.182806 0.221071 0.224369 0.239068 0.280842 0.284351 0.312156 0.316559 0.317808 0.363944 0.417214 0.441223 0.490345 0.507678 0.537087 0.542686 0.561679 0.592237 0.647620 0.701607 0.705693 0.715026 0.754946 0.783176 0.823398 0.852116 0.883576 0.891560 1.015563 1.047042 1.153350 1.277468 1.583988 1.609795 5.078546 5.090868 5.162243 7.310453 22.291451 22.379136 22.541027 31.396098 41.477869 41.492834 191.549148 121.096073 29.117135 29.117275 22.044035 15.958332 15.958562 15.955097 18.392444 17.453899 17.459430 17.472884 2.453954 2.649126 2.243851 1.848344 2.100590 1.778081 1.687401 1.108757 1.882479 1.792445 1.377489 2.343566 2.235820 1.711282 2.034246 2.190464 2.384451 1.971739 2.447912 2.228363 2.149615 2.282383 2.443237 1.543347 1.265366 1.456730 2.449434 1.476741 1.511037 1.226365 1.586175 1.815474 1.056906 1.875291 1.572234 2.534243 1.329294 2.371228 2.537584 3.523740 3.435165 2.146737 2.811657 2.381930 2.649308 2.013176 2.313677 2.631942 2.532537 2.861458 2.657900 2.895596 2.892844 2.728812 2.728966 3.167907 2.755701 2.585440 2.643728 3.740364 5.068211 5.108600 13.839871 13.886381 13.872982 29.713728 57.402996 57.403833 57.386180 80.076624 105.846863 105.846058 495.131342 7.165343313043D+02 PT135.200S 2017-04-14T04:04:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C H H H 0.324766 -0.179789 -0.138388 -0.332739 -0.805604 0.259885 -0.137604 0.317933 0.318002 0.373539 0.00000 -10.05889 -9.97351 -7.73288 -5.75569 -5.75143 -5.74228 -1.01390 -0.99702 -0.90469 -0.76964 -0.67804 -0.60387 -0.58519 -0.46679 -0.46468 -0.43925 -0.40913 -0.40601 -0.39536 -0.36733 -0.34964 -0.28266 -0.27236 -0.24637 -0.24446 -0.09650 -0.04878 -0.03926 -0.00980 0.05485 0.08317 0.11368 0.12386 0.15634 0.18281 0.22107 0.22437 0.23907 0.28084 0.28435 0.31216 0.31656 0.31781 0.36394 0.41721 0.44122 0.49034 0.50768 0.53709 0.54269 0.56168 0.59224 0.64762 0.70161 0.70569 0.71503 0.75495 0.78318 0.82340 0.85212 0.88358 0.89156 1.01556 1.04704 1.15335 1.27747 1.58399 1.60979 5.07855 5.09087 5.16224 7.31045 22.29145 22.37914 22.54103 31.39610 41.47787 41.49283 191.54915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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0.00534 -0.01705 -0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00039 -0.00036 -0.00042 0.00008 0.00008 -0.00009 0.00525 0.00408 0.00786 0.06899 -0.07340 -0.08964 -0.04126 -0.14443 0.01469 0.13094 0.14136 -0.00495 -0.07239 0.09572 0.04202 0.00136 -0.01792 0.07995 0.02151 0.08299 -0.00744 0.04803 -0.02495 0.03826 -0.06233 -0.05226 -0.04401 0.10082 -0.04713 0.06262 0.03712 -0.05975 0.09964 -0.00431 0.00440 0.02283 0.01644 0.00468 -0.14051 -0.00979 -0.01582 -0.02393 -0.11061 -0.01513 -0.01987 0.10722 0.13994 0.13244 0.15115 0.04098 0.03458 0.02460 0.00856 0.04496 0.23957 0.37123 0.08037 -1.05879 -0.93552 -0.06841 0.03325 -0.11153 0.00926 -0.00890 -0.01627 0.03878 0.01769 -0.01617 0.01102 -0.00171 0.00132 -0.00479 0.00723 0.00008 0.00005 -0.00011 -0.00029 0.00009 0.00131 0.00390 0.00119 0.00007 -0.00086 0.00128 -0.00859 -0.00845 -0.00930 -0.01363 -0.00826 -0.02769 -0.00996 -0.04720 0.00424 0.08034 0.08817 0.01489 -0.05637 0.04009 0.05725 0.06043 -0.03281 0.13153 0.01611 0.23811 0.04780 0.22376 -0.13536 0.46441 -1.18660 -0.87217 -0.35863 1.67101 -0.04174 0.52749 -0.25720 -0.67266 1.19333 -0.26293 -0.14746 -0.19300 -0.21151 -0.01406 -0.50645 0.00586 -0.02495 0.13382 -0.11942 -0.04347 -0.43892 -0.21979 0.26037 0.15423 -0.56439 0.07353 0.25629 -0.30743 0.37105 -0.36782 0.39871 -1.31067 0.52297 2.24543 1.15653 0.36264 -0.07731 0.17086 -0.09693 0.08881 -0.01824 -0.09389 -0.09025 0.08038 -0.13686 0.01819 -0.00657 0.00531 -0.01705 -0.00003 0.00003 0.00002 0.00017 0.00004 0.00004 -0.00005 -0.00032 -0.00002 -0.00014 0.00000 0.03730 0.00841 0.08835 -0.08006 -0.00181 -0.04767 -0.21958 0.00014 -0.12780 -0.05458 0.00017 0.08140 0.01459 -0.00001 -0.06003 0.00001 -0.02505 0.00001 0.00006 0.00001 0.05415 0.00002 0.09539 0.15062 0.04151 0.03677 -0.10857 0.00000 0.02001 -0.00010 0.04572 -0.00372 -0.00012 -0.04279 0.16187 0.09884 -0.00022 -0.13918 -0.03845 0.01719 -0.03573 -0.00001 0.13809 0.02296 -0.00001 0.13720 0.03236 0.00007 0.05176 0.12231 -0.00035 -0.27624 -0.58392 0.16480 -0.01294 0.24554 1.10438 0.00023 0.31383 -0.60505 -0.15022 -0.05290 -0.00002 0.01618 0.00586 0.02851 -0.00118 -0.00091 0.00244 -0.00821 -0.00742 -0.00353 0.00545 0.00011 -0.00031 -0.00026 -0.00018 0.00007 0.00003 0.00146 0.00155 -0.00059 -0.00050 0.00000 0.03633 0.00428 -0.01874 -0.01228 0.00276 -0.01263 -0.07357 0.00006 -0.05615 -0.06370 0.00019 0.10717 0.01797 0.00003 -0.08446 0.00004 -0.01160 0.00003 0.00357 -0.00006 0.22446 0.00004 0.58325 1.70570 0.77139 0.28836 -0.63873 0.00012 -0.04423 0.00208 -0.72165 0.05125 -0.00176 -0.61550 0.51180 0.13671 -0.00018 0.07156 0.00834 -0.01759 0.21161 0.00005 0.16115 -0.12820 -0.00026 1.00511 -0.24599 0.00157 0.21497 -0.37979 0.00404 2.53418 1.25377 -0.61448 0.58000 -0.80311 0.04834 0.00022 -0.13090 0.92073 -0.07411 -0.09024 0.00006 0.04705 0.06071 -0.11912 -0.01704 0.01597 -0.06454 0.00743 0.00074 -0.00310 -0.02368 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 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 75 76 77 78 79 80 81 82 83 84 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74111 1.22725 0.97872 1.00751 1.09833 0.84101 1.79036 1.79319 1.81039 0.21196 0.21136 0.20897 0.59920 0.63445 0.85254 0.36101 0.47924 0.90835 1.13256 0.85912 0.98128 0.85207 1.08705 1.27041 1.00856 0.25228 0.39386 0.35800 1.13257 0.85911 0.98427 0.84251 1.09845 1.23267 1.03406 0.24094 0.35733 0.36356 1.15920 0.83111 0.83615 0.68135 0.97278 0.99708 1.14556 0.03007 0.23206 0.46321 1.17428 0.81421 0.72162 0.81160 0.81243 0.88578 0.97638 0.11016 0.13360 0.31055 1.17459 0.81423 0.79882 0.19499 0.84595 0.89654 0.72653 0.02440 0.10555 0.14599 1.17458 0.81429 0.79068 0.38987 0.85218 0.87473 0.75148 0.06494 0.16026 0.19378 0.50169 0.18927 0.50169 0.18926 0.47881 0.15008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C H H H 0.245036 -0.195200 -0.145480 -0.348571 -0.750616 0.272421 -0.066796 0.309047 0.309048 0.371112 0.00000 5.15607004e-01 3.89767287e-01 -3.67212173e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3105 0.9907 -0.0009 1.6429 -62.6828 -43.0061 -46.5303 3.7142 0.0023 -0.0004 -11.9430 7.7336 4.2095 3.7142 0.0023 -0.0004 14.8307 -43.8835 0.0179 12.4304 5.9418 -0.0019 8.4787 -11.9939 0.0094 -0.0045 -736.2778 -368.6703 -54.1017 25.7540 0.0396 36.5488 0.0423 0.0160 0.0457 -179.5661 -108.2331 -74.9003 0.0220 0.0068 13.5260 0 -718.9467268 4.373E-9 5.755E-4 -8.8793628,5.7497333,3.1296295,2.7614007,0.0017167,-0.0002868 C01 [X(C3H3N1O2S1)] 0.515607 0.3897673 -0.0003672 @ 0.000253528 0.000440066 -0.000025549 -0.000247217 0.000115945 0.000005979 0.001175127 0.001017952 -0.000057904 -0.000613063 0.000914313 -0.000029360 0.000532978 -0.000438701 -0.000001683 -0.000538926 0.000268606 -0.000015559 -0.000396653 -0.002194786 0.000126575 -0.000183290 -0.000087179 -0.000084196 -0.000181261 -0.000093867 0.000085481 0.000198778 0.000057651 -0.000003783 114.1026 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000005437 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H3NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.1026 0 1 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23038.inp" -scrdir="/scratch/" chk=000005437-Freq.chk nprocshared=12 mem=21GB #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 000005437 1 2 3 4 5 6 7 8 9 10 32 16 16 14 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 1 1 1 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| 0.002194 0.000574 0.006168 0.001859 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.588930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 346.0918942550 84 192 84 30 30 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 114.1026 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; 0.000000 4.004873 0.000000 2.773668 4.703387 0.000000 2.675019 2.352083 2.363027 0.000000 1.888849 2.469495 3.910106 2.421114 0.000000 2.783073 1.252513 3.612906 1.404867 1.532516 0.000000 1.859943 3.616390 1.242711 1.413134 2.679323 2.447014 0.000000 2.488741 2.811746 4.620502 3.152784 1.101197 2.167101 3.427896 0.000000 2.488771 2.811823 4.620772 3.152850 1.101197 2.167175 3.427818 1.797128 0.000000 3.654349 2.638581 2.632935 1.024170 3.386716 2.118232 2.108020 4.058715 4.058881 0.000000 C3H3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 114.1026 AuxInfo=1/0/N:5,6,7,4,2,3,1/CRV:2.3,3.3,5.1,6.1/rA:10SO1O1NCC3C3HHH/rB:;;;s1;s2s4s5;s1s3s4;s5;s5;s4;/rC:;;;;;;;;;; 3.7398910 1.9612375 1.2973046 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= 1378 NPrTT= 6941 LenC2= 1323 LenP2D= 4922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.25D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 82 82 82 82 82 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -718.717469023349 -718.110014983757 0.607454039592 -718.551120446462 -0.441105462705 -718.941738328091 -0.390617881628 -718.934218402080 0.007519926011 -718.936091215125 -0.001872813045 -718.946550049967 -0.010458834842 -718.946814774036 -0.000264724069 -718.946845185232 -0.000030411196 -718.946848059799 -0.000002874566 -718.946848748806 -0.000000689007 -718.946747387037 0.000101361769 -718.946747513594 -0.000000126556 -718.946747489492 0.000000024101 -718.946747516880 -0.000000027388 -718.946747517624 -0.000000000744 -718.946747517635 -0.000000000011 -718.946747517652 -0.000000000017 -718.946747517654 -0.000000000002 -718.946747518 19 7.165342886157e+02 -2.389705545737e+03 6.081326153487e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322363. IVT= 41386 IEndB= 41386 NGot= 2818572288 MDV= 2812156668 LenX= 2812156668 LenY= 2812149171 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7285545. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.91D-15 3.03D-09 XBig12= 1.78D+02 1.02D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.91D-15 3.03D-09 XBig12= 8.19D+01 2.31D+00. 30 vectors produced by pass 2 Test12= 4.91D-15 3.03D-09 XBig12= 6.77D-01 1.46D-01. 30 vectors produced by pass 3 Test12= 4.91D-15 3.03D-09 XBig12= 1.28D-03 7.25D-03. 27 vectors produced by pass 4 Test12= 4.91D-15 3.03D-09 XBig12= 6.47D-07 1.27D-04. 8 vectors produced by pass 5 Test12= 4.91D-15 3.03D-09 XBig12= 5.48D-11 2.00D-06. 2 vectors produced by pass 6 Test12= 4.91D-15 3.03D-09 XBig12= 1.55D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 157 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.580 4.282 66.241 -0.001 0.001 28.722 184.194 18.078 138.478 -0.008 0.001 42.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT118.900S 2017-04-14T04:04:46.000+02:00 -88.13180 -18.79495 -18.78903 -14.08720 -10.06468 -10.05888 -9.97351 -7.73289 -5.75571 -5.75145 -5.74230 -1.01390 -0.99702 -0.90468 -0.76965 -0.67804 -0.60387 -0.58518 -0.46679 -0.46468 -0.43925 -0.40913 -0.40601 -0.39536 -0.36733 -0.34965 -0.28266 -0.27236 -0.24639 -0.24446 -0.09650 -0.04877 -0.03926 -0.00980 0.05485 0.08317 0.11369 0.12386 0.15634 0.18280 0.22107 0.22437 0.23908 0.28086 0.28437 0.31214 0.31657 0.31782 0.36395 0.41720 0.44122 0.49035 0.50767 0.53711 0.54267 0.56166 0.59224 0.64762 0.70162 0.70571 0.71498 0.75495 0.78317 0.82343 0.85215 0.88363 0.89157 1.01556 1.04703 1.15335 1.27749 1.58395 1.60980 5.07853 5.09086 5.16226 7.31043 22.29145 22.37914 22.54103 31.39610 41.47787 41.49285 191.54913 1-A. 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