Gaussian 09 GINC-KIMIK2077 CBGUSER 000192801 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 66.0415 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28879.inp" -scrdir="/scratch/" chk=000192801.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000192801 1 2 3 4 5 6 7 8 9 10 14 14 14 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 3 3 4 4 5 2 4 8 5 9 4 5 6 7 10 1.4507 1.5261 1.0372 1.465 1.0328 1.4895 1.2997 1.115 1.109 1.088 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 2 2 4 1 1 5 4 1 1 1 3 3 6 2 2 3 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 4 8 8 5 9 9 5 3 6 7 6 7 7 3 10 10 105.2774 106.1349 109.8702 105.9956 108.6499 114.0949 107.8754 106.2592 108.6455 113.0161 109.8614 110.5217 108.4918 114.423 118.6326 126.7861 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 4 4 8 8 2 2 2 8 8 8 1 1 9 9 5 5 5 4 4 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 2 2 2 2 4 4 4 4 4 4 5 5 5 5 4 4 4 5 5 5 9 5 9 3 6 7 3 6 7 3 10 3 10 1 6 7 2 10 0.6396 123.6629 117.1147 -119.862 1.7069 -116.4516 123.0823 -112.1863 129.6552 9.1891 -3.2805 -179.0173 -122.7932 61.47 -3.7106 113.6409 -126.6699 4.3988 179.7258 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= 820 NPrTT= 4215 LenC2= 817 LenP2D= 3390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 7.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00962 0.01943 0.03001 0.04273 0.05973 0.07391 0.08153 0.10654 0.11149 0.12114 0.15102 0.21059 0.24520 0.29114 0.30368 0.32013 0.32892 0.33522 0.35133 0.36398 0.41919 0.42743 0.63460 RFO step: Lambda=-1.94187659D-06. 1 2 3 0.00108609 0.00000162 0.00000000 0.00000663 0.00000644 0.00000644 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 2.79783 2.87804 1.95456 2.67868 1.93964 2.84735 2.47944 2.09120 2.08528 2.06359 1.80142 1.83518 1.91342 1.85964 1.98657 2.09233 1.83503 1.87271 1.94008 1.92005 1.88610 1.94276 1.90212 2.03590 2.08936 2.15740 -0.11214 2.23313 1.89329 -2.04462 0.17803 -1.88071 2.29396 -1.77041 2.45403 0.34552 -0.00189 -3.10970 -2.28912 0.88626 -0.18250 1.91101 -2.28409 0.11716 -3.05966 -0.00072 0.00017 0.00002 -0.00008 -0.00011 -0.00024 -0.00010 -0.00003 0.00002 -0.00005 0.00016 0.00006 -0.00004 0.00003 0.00005 0.00001 0.00007 -0.00022 0.00008 0.00014 0.00005 -0.00002 -0.00003 -0.00005 -0.00012 0.00017 -0.00007 0.00001 -0.00003 0.00005 0.00005 0.00009 -0.00002 -0.00007 -0.00004 -0.00015 0.00006 0.00006 -0.00005 -0.00005 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00118 0.00005 0.00020 0.00091 -0.00012 -0.00012 -0.00022 0.00021 -0.00006 -0.00013 0.00007 0.00065 0.00001 0.00049 -0.00015 0.00039 0.00039 0.00008 -0.00022 0.00040 0.00057 -0.00090 0.00004 -0.00066 -0.00014 0.00088 0.00085 0.00174 0.00114 0.00203 -0.00149 -0.00212 -0.00230 -0.00227 -0.00290 -0.00308 0.00019 -0.00073 -0.00050 -0.00142 0.00159 0.00169 0.00157 -0.00113 -0.00020 -0.00194 0.00055 -0.00010 -0.00108 -0.00027 -0.00057 -0.00001 -0.00024 0.00018 -0.00010 0.00077 0.00171 0.00024 -0.00002 0.00144 0.00086 0.00050 -0.00131 0.00054 0.00098 -0.00020 -0.00022 0.00016 -0.00015 -0.00073 0.00087 -0.00155 0.00084 -0.00031 0.00207 0.00126 0.00198 0.00076 -0.00114 -0.00042 -0.00163 0.00134 0.00172 -0.00151 -0.00113 -0.00048 -0.00068 -0.00073 -0.00039 -0.00082 -0.00312 0.00059 0.00011 -0.00017 -0.00039 -0.00069 -0.00024 -0.00003 0.00012 -0.00023 0.00084 0.00237 0.00024 0.00047 0.00131 0.00125 0.00089 -0.00123 0.00032 0.00139 0.00038 -0.00112 0.00021 -0.00083 -0.00088 0.00173 -0.00069 0.00259 0.00083 0.00411 -0.00023 -0.00014 -0.00154 -0.00341 -0.00331 -0.00471 0.00152 0.00098 -0.00200 -0.00254 0.00110 0.00101 0.00084 -0.00152 -0.00102 2.79471 2.87863 1.95467 2.67850 1.93925 2.84666 2.47920 2.09117 2.08540 2.06335 1.80226 1.83754 1.91366 1.86011 1.98788 2.09358 1.83592 1.87149 1.94040 1.92143 1.88648 1.94164 1.90233 2.03507 2.08847 2.15913 -0.11284 2.23571 1.89412 -2.04051 0.17780 -1.88085 2.29243 -1.77382 2.45072 0.34081 -0.00037 -3.10871 -2.29112 0.88372 -0.18140 1.91202 -2.28324 0.11564 -3.06068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000717 0.000138 0.002649 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.637310e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 3 3 4 4 5 2 4 8 5 9 4 5 6 7 10 1.4805 1.523 1.0343 1.4175 1.0264 1.5068 1.3121 1.1066 1.1035 1.092 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 4 1 1 5 4 1 1 1 3 3 6 2 2 3 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 4 8 8 5 9 9 5 3 6 7 6 7 7 3 10 10 103.2139 105.1478 109.6307 106.5494 113.8221 119.8816 105.1397 107.2984 111.1583 110.0107 108.0657 111.3117 108.9834 116.6486 119.7112 123.6097 -DE/DX = 0.0002|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4 4 8 8 2 2 2 8 8 8 1 1 9 9 5 5 5 4 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 4 4 4 4 4 4 5 5 5 5 4 4 4 5 5 9 5 9 3 6 7 3 6 7 3 10 3 10 1 6 7 2 -6.4253 127.9488 108.4776 -117.1484 10.2003 -107.757 131.4344 -101.4371 140.6056 19.7969 -0.108 -178.1725 -131.1568 50.7787 -10.4566 109.4928 -130.8684 6.7129 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 66.0415 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; 0.000000 1.450705 0.000000 2.412573 2.325983 0.000000 1.526120 2.366497 1.489492 0.000000 2.328564 1.465036 1.299717 2.257499 0.000000 2.158800 3.085676 2.142520 1.115028 2.968290 0.000000 2.209641 3.169342 2.146329 1.109035 3.054377 1.804902 0.000000 1.037169 2.004130 3.052807 2.116777 2.974212 2.894611 2.318226 0.000000 2.032126 1.032819 3.061726 3.080269 2.109148 3.531115 4.006338 2.683809 0.000000 3.348604 2.203980 2.136921 3.322575 1.087953 3.979738 4.062412 3.928857 2.596022 0.000000 8.1998309 7.9347465 4.2400548 -0.94466 -0.81836 -0.74238 -0.59910 -0.54497 -0.48703 -0.44819 -0.40936 -0.38875 -0.37182 -0.30673 -0.24968 -0.22957 -0.17224 -0.03910 0.05600 0.06610 0.09002 0.11807 0.12627 0.12689 0.15661 0.20407 0.20903 0.25598 0.27188 0.30051 0.33056 0.34907 0.38378 0.45802 0.46221 0.48053 0.52820 0.54928 0.57151 0.61044 0.64382 0.66180 0.69148 0.79871 0.89505 0.90497 0.93730 0.97390 1.07241 1.14701 1.24221 1.37032 1.49660 22.40537 22.51749 31.41102 31.46726 31.47844 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 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 -14.04003 -14.02258 -13.99829 -9.97012 -9.95507 -0.94466 -0.81836 -0.74238 -0.59910 -0.54497 -0.48703 -0.44819 -0.40936 -0.38875 -0.37182 -0.30673 -0.24968 -0.22957 -0.17224 -0.03910 0.05600 0.06610 0.09002 0.11807 0.12627 0.12689 0.15661 0.20407 0.20903 0.25598 0.27188 0.30051 0.33056 0.34907 0.38378 0.45802 0.46221 0.48053 0.52820 0.54928 0.57151 0.61044 0.64382 0.66180 0.69148 0.79871 0.89505 0.90497 0.93730 0.97390 1.07241 1.14701 1.24221 1.37032 1.49660 22.40537 22.51749 31.41102 31.46726 31.47844 0.00035 0.59306 0.00001 0.00000 0.00000 -0.07004 0.05773 0.07257 0.04841 -0.00412 0.00936 -0.02091 -0.00360 -0.01454 0.01223 -0.00508 0.03827 -0.01149 -0.02628 0.00058 -0.06663 0.03717 0.01362 0.02430 -0.01357 0.01078 0.00207 0.00034 -0.01032 0.01596 -0.00185 0.03738 0.00211 -0.00574 -0.01542 0.01330 0.00153 -0.00225 0.00719 0.00337 -0.00673 0.00749 0.00134 0.01439 -0.00989 0.01163 -0.02034 0.04733 0.04976 -0.05083 0.00737 -0.03270 0.06698 0.02480 0.10062 -0.00271 -0.00616 -0.95769 -0.80163 -1.24199 0.00029 0.44324 0.00001 0.00001 0.00005 -0.08942 0.07410 0.09322 0.06240 -0.00522 0.01227 -0.02733 -0.00470 -0.01900 0.01604 -0.00677 0.05029 -0.01508 -0.03446 0.00080 -0.08638 0.04804 0.01772 0.03019 -0.01711 0.01428 0.00370 0.00045 -0.01363 0.02105 -0.00095 0.05234 0.00224 -0.00839 -0.02227 0.01655 0.00416 -0.00067 0.01023 0.00464 -0.01009 0.01146 0.00269 0.02071 -0.01530 0.01897 -0.03089 0.07254 0.07529 -0.08112 0.01202 -0.05489 0.11049 0.04213 0.17217 0.00166 0.00391 1.04659 0.87814 1.36112 -0.00019 0.01403 -0.00004 -0.00014 -0.00019 0.25051 -0.21224 -0.26910 -0.18286 0.01189 -0.03940 0.08749 0.01225 0.05942 -0.05067 0.02788 -0.16417 0.04299 0.10515 -0.00499 0.22128 -0.11791 -0.04900 -0.04484 0.02453 -0.04238 -0.04067 -0.00782 0.03789 -0.06170 -0.03537 -0.24477 0.00864 0.04332 0.12383 -0.01040 -0.07877 -0.06758 -0.04899 -0.01424 0.06657 -0.09315 -0.04104 -0.11065 0.12055 -0.19759 0.25448 -0.49661 -0.48534 0.64489 -0.09783 0.52050 -0.98524 -0.40500 -1.88964 0.00854 0.00794 -0.26172 -0.23608 -0.36555 0.00235 -0.01268 -0.00022 0.00024 0.00236 0.19003 -0.18327 -0.25450 -0.20906 0.02189 -0.01248 0.06304 -0.00418 0.05142 -0.06004 -0.01964 -0.12947 0.14040 0.12794 0.01499 1.23925 -0.87443 -0.20709 -0.70392 0.51391 -0.16230 0.19413 0.17520 0.23095 -0.31699 0.38461 0.15653 -0.18021 0.01994 -0.27638 -0.80244 0.43493 0.63563 0.15328 -0.27454 -0.20572 0.86009 0.30003 0.25888 -0.91283 1.16379 -1.13881 0.30440 0.50790 -0.89715 0.09859 -0.81067 1.52085 0.60223 4.94953 -0.03531 -0.11324 0.25992 0.37783 0.55919 0.00003 0.00116 0.00000 0.00002 -0.00014 0.08055 -0.01141 -0.06307 0.08037 0.05832 0.22581 0.16413 0.01092 -0.14772 -0.21878 -0.09496 0.30111 0.15669 -0.27091 -0.04107 0.09631 0.05916 -0.11287 -0.22328 0.10588 0.02852 -0.28962 -0.10054 0.09625 0.10505 0.05318 -0.30924 0.14049 -0.06959 0.20343 0.10326 -0.27165 -0.64702 0.14132 -0.10234 0.08655 0.14042 0.23147 -0.10365 -0.22742 0.14267 -0.27635 -0.04545 0.15083 -0.08150 0.00516 0.01981 -0.07517 -0.01897 0.00005 0.00071 0.00276 -0.00388 0.00156 -0.00162 -0.00003 -0.00058 -0.00008 -0.00009 -0.00018 -0.07339 0.07870 -0.10150 0.02526 0.21883 -0.07388 0.01942 0.38742 0.07932 -0.01949 -0.10437 -0.01762 0.08668 0.07625 0.00064 -0.19670 -0.16776 0.12800 -0.23745 -0.10879 0.43467 -0.01541 -0.08008 -0.28245 0.07297 -0.17603 0.04476 0.06313 -0.09776 0.06977 -0.39816 0.15089 -0.17144 -0.14772 0.41927 -0.10312 -0.34389 0.31168 0.03922 -0.15369 0.33843 0.16795 -0.12105 -0.07894 -0.04415 0.01454 0.04881 0.09633 0.16924 -0.09339 0.00487 0.00525 0.00531 0.00250 -0.00757 -0.00004 -0.00136 0.00003 0.00000 -0.00010 -0.03699 0.05155 0.07850 0.14474 -0.02258 0.10373 0.30383 -0.05590 -0.09563 -0.11882 -0.03009 -0.29648 0.05305 0.38685 0.02408 -0.13358 0.23036 -0.15737 -0.07179 -0.07076 0.01861 -0.17666 -0.24757 0.11486 0.00345 0.04238 -0.03106 -0.15099 -0.03070 -0.09202 -0.29058 -0.05573 0.26988 -0.12164 -0.14027 0.18029 0.10777 0.28538 -0.69314 0.07725 0.13852 -0.17708 0.18271 0.12209 -0.14654 0.10711 0.01066 0.01385 -0.03846 -0.09735 0.00075 0.00400 0.00470 0.00086 0.00405 0.00038 -0.00248 -0.00043 -0.00022 0.00135 0.01276 -0.01163 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0.81422 0.75147 0.64316 0.73021 0.88387 0.97412 0.10296 0.09587 0.27471 1.17456 0.81432 0.79108 0.42625 0.81823 0.95158 0.77009 0.11557 0.11362 0.20859 0.51197 0.24656 0.51243 0.25390 0.50339 0.20672 0.49621 0.19507 0.51143 0.22686 -1.2972 -0.6522 -0.1871 1.4639 -35.2456 -24.5014 -29.4633 -1.1656 0.5558 -3.2885 -5.5088 5.2354 0.2734 -1.1656 0.5558 -3.2885 -2.5076 -1.3814 7.4568 4.0714 -5.7675 -0.5696 -0.6031 3.9268 4.6420 4.7717 -202.9606 -172.3360 -42.6265 0.4594 -2.4081 -2.4589 -9.9002 -5.8493 -5.5904 -56.5597 -35.9048 -37.8333 -7.7693 -6.6699 -1.0055 0 0 0 0 0 0 0 0 0 0 66.0415 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; 0.000000 1.480549 0.000000 2.440187 2.323607 0.000000 1.522992 2.354229 1.506755 0.000000 2.323122 1.417495 1.312064 2.241535 0.000000 2.181914 3.026766 2.128156 1.106614 2.899597 0.000000 2.165032 3.184937 2.167153 1.103482 3.070744 1.799089 0.000000 1.034311 2.015475 2.991641 2.108965 2.888796 2.953045 2.275346 0.000000 2.114977 1.026415 3.142922 3.134391 2.124276 3.561404 4.055344 2.724488 0.000000 3.357225 2.176267 2.121358 3.303862 1.092003 3.886306 4.090370 3.859261 2.593354 0.000000 8.1697438 7.9347062 4.2482324 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= 60 60 60 60 60 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 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= 820 NPrTT= 4215 LenC2= 817 LenP2D= 3389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 7.34D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -243.032221525267 -243.022818616031 0.009402909235 -243.066201550432 -0.043382934400 -243.073956459339 -0.007754908908 -243.082752239603 -0.008795780263 -243.083118921623 -0.000366682020 -243.083127309020 -0.000008387397 -243.083127720652 -0.000000411633 -243.083133639790 -0.000005919138 -243.083133676836 -0.000000037045 -243.083133675686 0.000000001150 -243.083133677917 -0.000000002231 -243.083133677963 -0.000000000046 -243.083133677976 -0.000000000013 -243.083133677975 0.000000000001 -243.083133678 15 2.420409931287e+02 -9.161186357326e+02 2.565229115251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10347390e-01 -2.56604414e-01 -7.35936938e-02 1 2 3 4 5 6 7 8 9 10 7 7 7 6 6 1 1 1 1 1 -0.006058553 0.018460776 -0.013491120 0.014331398 -0.018115408 0.010826279 0.012729132 0.003732225 0.000208616 -0.002733919 0.002115600 0.010795570 -0.026296392 0.004420818 -0.006227864 0.005331621 -0.001603589 -0.004327673 -0.002640539 -0.002794020 0.000399872 0.001107668 -0.000346392 0.003084805 0.001315088 -0.005151817 -0.003233573 0.002914495 -0.000718193 0.001965088 0.026296392 0.008928861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -243.086460065469 -243.086546101476 -0.000086036008 -243.086545743496 0.000000357981 -243.086547428644 -0.000001685149 -243.086547624984 -0.000000196340 -243.086547724206 -0.000000099222 -243.086547725505 -0.000000001299 -243.086547725624 -0.000000000119 -243.086547725626 -0.000000000002 -243.086547725627 -0.000000000001 -243.086547726 10 2.420211584343e+02 -9.159824978422e+02 2.564712985315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 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 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 -14.043575 -14.028972 -13.991848 -9.967310 -9.951442 -0.941664 -0.808454 -0.751369 -0.597870 -0.545324 -0.496937 -0.449842 -0.407040 -0.385272 -0.365957 -0.309725 -0.248652 -0.224598 -0.177205 -0.032787 0.045150 0.065562 0.086472 0.119980 0.127072 0.132591 0.161729 0.204988 0.216467 0.256022 0.274860 0.297474 0.329023 0.358304 0.385321 0.449571 0.467070 0.475747 0.528126 0.544168 0.572638 0.620534 0.644016 0.661220 0.682323 0.791039 0.901443 0.907958 0.939012 0.985166 1.080844 1.143714 1.233026 1.370617 1.479233 22.407887 22.522547 31.410947 31.457473 31.479163 22.048247 22.049995 22.048230 15.956371 15.958583 1.793559 2.108375 1.907144 1.636799 1.621556 1.343402 1.341183 1.515584 1.343538 1.453137 1.396043 1.798496 1.881294 1.809044 1.788493 2.016054 1.217107 1.513436 1.653447 1.673227 1.585200 1.287396 1.428808 1.280161 1.327004 1.653752 2.206277 1.322794 1.429428 2.793354 2.228716 2.038924 2.284437 2.848386 2.043077 1.879807 1.975964 2.136229 2.037526 2.385972 2.338750 2.963487 3.016000 2.730180 2.906084 2.603069 2.621157 3.830344 3.787519 3.612789 57.400855 57.396181 80.086358 80.063342 80.069606 2.420211584343D+02 PT255.200S 2017-10-18T16:16:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N C C H H H H H -0.309470 -0.333447 -0.063624 -0.445046 -0.183868 0.241475 0.233669 0.289890 0.308716 0.261704 0.00000 -0.94166 -0.80845 -0.75137 -0.59787 -0.54532 -0.49694 -0.44984 -0.40704 -0.38527 -0.36596 -0.30973 -0.24865 -0.22460 -0.17720 -0.03279 0.04515 0.06556 0.08647 0.11998 0.12707 0.13259 0.16173 0.20499 0.21647 0.25602 0.27486 0.29747 0.32902 0.35830 0.38532 0.44957 0.46707 0.47575 0.52813 0.54417 0.57264 0.62053 0.64402 0.66122 0.68232 0.79104 0.90144 0.90796 0.93901 0.98517 1.08084 1.14371 1.23303 1.37062 1.47923 22.40789 22.52255 31.41095 31.45747 31.47916 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 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 -14.04357 -14.02897 -13.99185 -9.96731 -9.95144 -0.94166 -0.80845 -0.75137 -0.59787 -0.54532 -0.49694 -0.44984 -0.40704 -0.38527 -0.36596 -0.30973 -0.24865 -0.22460 -0.17720 -0.03279 0.04515 0.06556 0.08647 0.11998 0.12707 0.13259 0.16173 0.20499 0.21647 0.25602 0.27486 0.29747 0.32902 0.35830 0.38532 0.44957 0.46707 0.47575 0.52813 0.54417 0.57264 0.62053 0.64402 0.66122 0.68232 0.79104 0.90144 0.90796 0.93901 0.98517 1.08084 1.14371 1.23303 1.37062 1.47923 22.40789 22.52255 31.41095 31.45747 31.47916 0.00031 0.59307 0.00001 0.00000 0.00000 -0.06867 0.05712 -0.07612 0.04531 -0.00329 0.01279 -0.02063 -0.00630 -0.01382 0.01286 -0.00509 -0.04140 0.00147 0.02478 0.00296 -0.06553 0.04064 0.01119 0.02547 -0.01632 -0.00009 0.00313 0.00021 -0.00641 0.01319 0.00523 0.03469 0.00256 -0.00466 -0.01671 0.01420 -0.00539 0.00291 0.00718 -0.00244 0.00420 0.00514 0.00939 0.00645 -0.01520 0.01075 -0.02950 0.04850 0.04565 -0.05019 0.01111 -0.02166 0.06507 0.00643 0.10723 -0.00279 -0.00596 -0.66397 -1.55956 0.47879 0.00025 0.44324 0.00002 0.00001 0.00004 -0.08764 0.07333 -0.09775 0.05839 -0.00413 0.01667 -0.02697 -0.00825 -0.01807 0.01686 -0.00684 -0.05433 0.00197 0.03248 0.00393 -0.08493 0.05232 0.01466 0.03181 -0.02074 -0.00004 0.00514 0.00034 -0.00844 0.01726 0.00822 0.04866 0.00321 -0.00726 -0.02429 0.01862 -0.00438 0.00208 0.01052 -0.00340 0.00614 0.00848 0.01259 0.01004 -0.02342 0.01767 -0.04559 0.07444 0.06871 -0.07981 0.01746 -0.03684 0.10687 0.01101 0.18316 0.00171 0.00379 0.72573 1.70813 -0.52485 -0.00013 0.01399 -0.00006 -0.00016 -0.00015 0.24488 -0.21015 0.28328 -0.17191 0.00830 -0.05129 0.08699 0.02346 0.05627 -0.05344 0.02894 0.17364 -0.01236 -0.09993 -0.01474 0.22086 -0.12245 -0.04256 -0.05093 0.04165 -0.00908 -0.04684 -0.00719 0.02441 -0.04730 -0.05744 -0.23120 -0.00392 0.04869 0.14111 -0.04389 -0.07268 0.04563 -0.05720 0.01495 -0.03407 -0.08646 -0.03663 -0.07813 0.17861 -0.18591 0.37042 -0.49882 -0.44412 0.63011 -0.12984 0.36718 -0.93856 -0.08806 -1.98399 0.00873 0.00657 -0.18068 -0.45461 0.14014 0.00190 -0.01257 -0.00020 0.00021 0.00230 0.19335 -0.18520 0.25669 -0.19269 0.02292 -0.03251 0.06553 0.01569 0.04900 -0.06528 -0.02171 0.18358 0.09020 -0.11717 -0.01149 1.15443 -1.00233 -0.18651 -0.73587 0.41403 0.18055 0.19541 0.17763 0.12618 -0.30127 0.20807 0.17062 -0.11627 -0.08542 -0.36884 -0.58208 0.75978 -0.50352 0.11156 0.16149 0.02470 0.86698 -0.23465 0.39045 -1.06974 0.98699 -1.27745 0.12314 0.57440 -0.86179 0.12477 -0.53783 1.39240 -0.05343 4.94487 -0.02930 -0.11159 0.15543 0.66948 -0.19430 0.00003 0.00126 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.15969 0.83061 0.86733 0.79978 1.05827 0.78429 1.09314 0.31572 0.09415 0.28589 1.15942 0.83096 0.84968 0.73357 0.95659 0.89560 1.16801 0.14799 0.15256 0.44798 1.15996 0.83024 0.90047 0.76274 1.08317 0.89777 0.88254 0.30216 -0.02270 0.28458 1.17445 0.81421 0.75096 0.64121 0.72911 0.88514 0.97624 0.10078 0.09760 0.28015 1.17451 0.81437 0.78987 0.40219 0.82802 0.95232 0.77536 0.10989 0.11943 0.20805 0.51509 0.24264 0.51482 0.25200 0.50484 0.20446 0.49334 0.19480 0.51095 0.23104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N C C H H H H H -0.288859 -0.342371 -0.080926 -0.449851 -0.174001 0.242271 0.233179 0.290693 0.311856 0.258009 0.00000 -6.21993739e-01 -3.77222235e-01 -4.10655408e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5810 -0.9588 -0.1044 1.8519 -35.6278 -24.3093 -29.0956 -0.3755 1.1131 -3.0643 -5.9502 5.3682 0.5820 -0.3755 1.1131 -3.0643 -2.2297 -3.1455 7.5663 3.3912 -7.4447 0.5481 -1.2082 3.3082 4.7456 4.7103 -205.4839 -171.0156 -41.6306 3.0815 -0.1367 0.1041 -8.8805 -2.8284 -3.4498 -56.2818 -35.4737 -37.3258 -6.6432 -5.4051 -0.6934 0 -243.0865477 3.899E-9 2.82E-4 -4.4238337,3.9911337,0.4327,-0.279162,0.827577,-2.278219 C01 [X(C2H5N3)] -0.6219937 -0.3772222 -0.0410655 @ 0.000298650 -0.001110144 -0.000190396 -0.000233819 0.000689131 0.000338455 -0.000403770 0.000053456 -0.000025571 0.000129159 0.000194521 0.000116129 0.000228785 0.000057695 -0.000059886 0.000039574 0.000009271 -0.000048191 0.000115944 -0.000008980 -0.000030474 -0.000079506 0.000149628 0.000041483 0.000055014 -0.000010083 -0.000122708 -0.000150031 -0.000024495 -0.000018842 66.0415 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000192801 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 66.0415 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29265.inp" -scrdir="/scratch/" chk=000192801-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 000192801 1 2 3 4 5 6 7 8 9 10 14 14 14 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 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 (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| 0.001149 0.000296 0.005092 0.001826 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.030873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 174.4035074673 60 140 60 19 19 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 66.0415 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; 0.000000 1.480549 0.000000 2.440186 2.323607 0.000000 1.522991 2.354229 1.506755 0.000000 2.323122 1.417495 1.312064 2.241535 0.000000 2.181914 3.026766 2.128156 1.106615 2.899597 0.000000 2.165032 3.184938 2.167153 1.103482 3.070743 1.799090 0.000000 1.034311 2.015475 2.991641 2.108964 2.888796 2.953046 2.275346 0.000000 2.114977 1.026414 3.142922 3.134391 2.124275 3.561404 4.055343 2.724488 0.000000 3.357224 2.176267 2.121358 3.303862 1.092002 3.886305 4.090369 3.859261 2.593353 0.000000 C2H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 66.0415 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.2/rA:10NNN2CC3HHHHH/rB:s1;;s1s3;s2s3;s4;s4;s1;s2;s5;/rC:;;;;;;;;;; 8.1697442 7.9347080 4.2482331 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4215 LenC2= 817 LenP2D= 3389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 7.34D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -243.032968792855 -243.016841685843 0.016127107012 -243.070007390316 -0.053165704473 -243.077855142213 -0.007847751897 -243.086152646843 -0.008297504631 -243.086515295575 -0.000362648732 -243.086522742110 -0.000007446534 -243.086522964588 -0.000000222478 -243.086555070876 -0.000032106288 -243.086555095681 -0.000000024805 -243.086555094170 0.000000001511 -243.086555097519 -0.000000003349 -243.086555098367 -0.000000000848 -243.086555098385 -0.000000000017 -243.086555098387 -0.000000000002 -243.086555098 15 2.420211331621e+02 -9.159824408857e+02 2.564712451578e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 402653184 MDV= 400947630 LenX= 400947630 LenY= 400943589 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= 1830 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= 402653020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558539. 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= 1830 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= 2.36D-15 3.03D-09 XBig12= 7.08D+01 4.33D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.36D-15 3.03D-09 XBig12= 2.88D+01 1.23D+00. 30 vectors produced by pass 2 Test12= 2.36D-15 3.03D-09 XBig12= 1.74D-01 6.07D-02. 30 vectors produced by pass 3 Test12= 2.36D-15 3.03D-09 XBig12= 8.18D-05 1.35D-03. 18 vectors produced by pass 4 Test12= 2.36D-15 3.03D-09 XBig12= 4.77D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 2.36D-15 3.03D-09 XBig12= 1.35D-13 6.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 141 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 48.710 -2.847 42.661 -1.355 -0.574 26.990 89.835 -18.732 86.168 -2.294 -1.231 40.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT80S 2017-10-18T16:17:46.000+02:00 -14.04358 -14.02896 -13.99185 -9.96732 -9.95144 -0.94167 -0.80846 -0.75137 -0.59787 -0.54533 -0.49694 -0.44984 -0.40704 -0.38527 -0.36596 -0.30973 -0.24865 -0.22460 -0.17720 -0.03279 0.04514 0.06557 0.08646 0.11998 0.12707 0.13258 0.16173 0.20498 0.21644 0.25600 0.27486 0.29748 0.32904 0.35829 0.38531 0.44957 0.46708 0.47575 0.52812 0.54416 0.57264 0.62053 0.64401 0.66119 0.68232 0.79104 0.90144 0.90796 0.93902 0.98517 1.08084 1.14371 1.23302 1.37060 1.47923 22.40788 22.52254 31.41094 31.45748 31.47916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N C C H H H H H -0.288827 -0.342379 -0.080918 -0.449851 -0.174010 0.242277 0.233168 0.290675 0.311862 0.258003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N N N C C 0.001847 -0.030517 -0.080918 0.025595 0.083993 0.00000 -3.39448166e-01 6.44618607e-01 1.04498238e-02 4.87098814e+01 -2.84738772e+00 4.26606342e+01 -1.35503389e+00 -5.73590938e-01 2.69899209e+01 0.0011 0.0011 0.0012 14.2746 21.2472 25.6238 215.9974 462.5800 568.4671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 215.9956 462.5794 568.4657 726.2048 766.3725 847.5078 879.0186 908.8063 961.0859 979.5109 1081.4809 1100.8415 1201.2000 1271.6099 1301.2890 1322.2383 1427.1025 1481.5025 1563.6731 2991.3915 3065.8506 3192.2611 3370.8136 3484.5305 2.2973 1.7593 2.1024 4.2455 3.0458 3.7377 2.1071 2.5294 1.6356 4.1438 2.3858 1.4609 1.2458 1.3401 1.2388 1.3563 1.0741 1.1006 5.5737 1.0636 1.1036 1.0970 1.0767 1.0786 0.0631 0.2218 0.4003 1.3191 1.0540 1.5818 0.9592 1.2309 0.8901 2.3424 1.6440 1.0431 1.0591 1.2767 1.2360 1.3971 1.2889 1.4232 8.0295 5.6074 6.1117 6.5863 7.2083 7.7162 14.1537 93.5791 170.3067 9.9848 119.0067 6.0001 10.8515 7.2072 38.8614 16.6337 18.4593 22.4005 14.5592 4.8608 14.7700 34.0497 12.3194 2.9245 64.2468 68.4830 26.1023 6.5366 1.5356 9.4923 7 7 7 6 6 1 1 1 1 1 -0.01 0.02 0.19 -0.02 0.00 -0.16 -0.01 0.00 0.13 0.04 -0.04 -0.15 0.00 0.00 0.01 0.41 -0.11 -0.33 -0.24 -0.01 -0.45 0.14 0.33 0.35 -0.15 0.01 -0.26 0.00 -0.01 0.07 -0.01 -0.04 -0.04 -0.04 0.07 0.05 0.00 0.01 0.15 0.02 0.00 -0.01 0.01 0.00 -0.17 0.20 0.04 -0.09 -0.11 -0.07 -0.15 -0.06 -0.02 -0.03 0.29 -0.38 0.67 0.02 -0.02 -0.42 -0.01 0.07 -0.02 0.11 -0.10 0.17 -0.03 -0.04 0.09 -0.02 0.02 -0.03 -0.02 0.02 -0.13 0.15 0.11 -0.09 -0.15 -0.01 -0.16 -0.16 -0.11 -0.14 -0.35 0.34 -0.59 -0.04 0.09 -0.40 0.08 0.28 0.03 0.11 0.00 -0.05 -0.09 -0.32 0.02 -0.13 0.10 -0.05 0.04 -0.09 -0.01 -0.37 0.17 0.05 -0.02 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