Gaussian 09 GINC-KIMIK2073 CBGUSER 000029422 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.03359999999999 0 1 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15336.inp" -scrdir="/scratch/" chk=000029422.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 000029422 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 5 5 5 6 6 6 4 4 4 5 12 6 7 8 9 10 11 1.234 1.2353 1.3779 1.4358 1.017 1.5148 1.097 1.0971 1.0953 1.0954 1.0949 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 5 1 1 2 3 3 3 6 6 7 5 5 5 9 9 10 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 12 12 2 3 3 6 7 8 7 8 8 9 10 11 10 11 11 117.5672 108.8948 114.5214 127.2629 115.5195 117.208 111.4896 110.9091 110.6017 107.8282 108.2889 107.5784 111.2885 111.23 110.284 108.1906 107.8381 107.8744 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 12 12 4 4 4 12 12 12 3 3 3 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 1 2 1 2 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 -158.0049 20.9558 -25.6641 153.2966 178.3903 -61.4346 57.8404 48.6231 168.7982 -71.9268 -60.6917 60.0257 179.6708 177.3356 -61.9469 57.6982 61.2053 -178.0773 -58.4322 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 58 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1152 LenP2D= 4483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.88D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00223 0.00580 0.01619 0.04664 0.05539 0.05740 0.05857 0.09270 0.11193 0.12597 0.15470 0.15990 0.16112 0.16460 0.22144 0.22211 0.25403 0.27650 0.32653 0.34025 0.34087 0.34196 0.34296 0.35305 0.37615 0.43573 0.45040 0.70397 0.89674 RFO step: Lambda=-1.59982074D-08. 1 2 0.00054321 0.00000017 0.00000080 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.44617 2.44250 2.62848 2.77569 1.93093 2.90650 2.09035 2.09071 2.08807 2.08783 2.08447 2.11827 1.98820 2.17669 2.21023 2.03372 2.03923 1.90631 1.90706 1.90902 1.93750 1.93736 1.86600 1.94696 1.94618 1.90875 1.89899 1.88006 1.88055 -3.13983 0.00235 -0.00436 3.13783 -3.13145 -1.00897 1.02820 0.01695 2.13943 -2.10659 -1.06454 1.06268 3.14073 3.11468 -1.04128 1.03677 1.04177 -3.11420 -1.03614 -0.00005 0.00008 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00005 -0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00006 -0.00004 0.00015 0.00017 0.00102 0.00103 0.00101 0.00078 0.00079 0.00078 0.00010 0.00006 0.00010 0.00013 0.00008 0.00013 0.00013 0.00009 0.00013 -0.00005 0.00008 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00007 -0.00004 0.00002 0.00007 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00020 0.00021 -0.00026 -0.00025 -0.00015 -0.00016 -0.00020 0.00036 0.00035 0.00031 0.00014 0.00016 0.00016 0.00021 0.00023 0.00023 0.00013 0.00015 0.00015 -0.00005 0.00008 0.00011 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00007 -0.00002 -0.00005 0.00007 0.00004 -0.00011 -0.00003 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00014 0.00016 -0.00011 -0.00008 0.00087 0.00086 0.00081 0.00114 0.00113 0.00108 0.00024 0.00021 0.00026 0.00034 0.00031 0.00036 0.00026 0.00024 0.00028 2.44612 2.44258 2.62859 2.77568 1.93095 2.90650 2.09033 2.09070 2.08806 2.08782 2.08448 2.11830 1.98824 2.17663 2.21021 2.03367 2.03931 1.90635 1.90695 1.90900 1.93753 1.93740 1.86602 1.94697 1.94617 1.90876 1.89897 1.88003 1.88059 -3.13969 0.00252 -0.00447 3.13774 -3.13058 -1.00811 1.02901 0.01809 2.14056 -2.10551 -1.06430 1.06289 3.14099 3.11502 -1.04097 1.03713 1.04204 -3.11396 -1.03586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.002037 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.457258e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 5 5 5 6 6 6 4 4 4 5 12 6 7 8 9 10 11 1.2945 1.2925 1.3909 1.4688 1.0218 1.5381 1.1062 1.1064 1.105 1.1048 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 5 1 1 2 3 3 3 6 6 7 5 5 5 9 9 10 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 12 12 2 3 3 6 7 8 7 8 8 9 10 11 10 11 11 121.368 113.9155 124.7154 126.637 116.5236 116.8394 109.2233 109.2667 109.379 111.0104 111.0026 106.9137 111.5524 111.508 109.3635 108.8042 107.7193 107.7478 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 5 5 12 12 4 4 4 12 12 12 3 3 3 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 1 2 1 2 6 7 8 6 7 8 9 10 11 9 10 11 9 10 -179.8989 0.1348 -0.2496 179.7841 -179.419 -57.8099 58.9114 0.971 122.5801 -120.6986 -60.9936 60.887 179.9505 178.4582 -59.6612 59.4024 59.6891 -178.4303 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 84.03359999999999 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; 0.000000 2.212443 0.000000 2.210586 2.231863 0.000000 1.234050 1.235317 1.377920 0.000000 3.480602 2.648185 1.435815 2.406539 0.000000 4.624879 4.136550 2.439164 3.718735 1.514755 0.000000 3.925682 2.544024 2.095019 2.724197 1.096961 2.124915 0.000000 3.709778 2.756526 2.091366 2.694555 1.097120 2.131002 1.770291 0.000000 4.717672 4.651463 2.727166 4.024833 2.167704 1.095315 3.052224 2.489033 0.000000 4.878048 4.521302 2.721261 4.035221 2.167030 1.095386 2.486026 3.056449 1.774454 0.000000 5.547105 4.740767 3.382559 4.545483 2.154816 1.094908 2.443920 2.455841 1.770107 1.770573 0.000000 2.290644 3.030473 1.016986 1.959722 2.075546 2.634429 2.970868 2.521200 2.499290 2.943816 3.659621 0.000000 9.6813958 2.1118663 1.7850790 -9.91212 -1.17573 -1.00075 -0.91590 -0.73579 -0.62581 -0.58676 -0.51396 -0.49715 -0.47877 -0.44030 -0.42457 -0.37937 -0.35422 -0.34151 -0.27686 -0.27088 -0.25092 -0.24167 -0.09371 0.04506 0.07330 0.09371 0.09994 0.12224 0.15502 0.16055 0.17081 0.18529 0.20678 0.24558 0.25469 0.26434 0.27363 0.29380 0.37668 0.39801 0.44003 0.45674 0.47890 0.51751 0.57002 0.60917 0.63157 0.68854 0.71401 0.74717 0.76028 0.81243 0.82505 0.86723 0.94834 0.97322 1.05596 1.06787 1.08517 1.08886 1.23135 1.41333 1.61587 1.75778 22.48868 22.60975 31.16278 31.43419 41.47547 41.57866 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 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 -18.79550 -18.79243 -14.24120 -14.07328 -9.95351 -9.91212 -1.17573 -1.00075 -0.91590 -0.73579 -0.62581 -0.58676 -0.51396 -0.49715 -0.47877 -0.44030 -0.42457 -0.37937 -0.35422 -0.34151 -0.27686 -0.27088 -0.25092 -0.24167 -0.09371 0.04506 0.07330 0.09371 0.09994 0.12224 0.15502 0.16055 0.17081 0.18529 0.20678 0.24558 0.25469 0.26434 0.27363 0.29380 0.37668 0.39801 0.44003 0.45674 0.47890 0.51751 0.57002 0.60917 0.63157 0.68854 0.71401 0.74717 0.76028 0.81243 0.82505 0.86723 0.94834 0.97322 1.05596 1.06787 1.08517 1.08886 1.23135 1.41333 1.61587 1.75778 22.48868 22.60975 31.16278 31.43419 41.47547 41.57866 -0.00093 0.58052 -0.00001 0.00000 0.00000 0.00000 -0.06149 0.08596 0.03488 -0.02693 0.03132 -0.00075 -0.01811 -0.05930 -0.03983 0.03464 -0.02975 -0.00517 -0.00096 -0.00128 -0.00169 -0.00009 0.00120 0.00386 0.00142 0.01151 -0.00461 0.02373 -0.00492 -0.01092 -0.00540 -0.01561 -0.00563 -0.02841 0.02837 -0.02828 0.01232 -0.00875 0.03204 -0.01537 0.02160 0.01384 -0.00174 0.01344 -0.00487 0.00014 0.00739 -0.00202 -0.00016 -0.00057 -0.00577 0.00536 -0.00260 0.00831 0.00034 0.00131 -0.00514 -0.00833 0.00112 -0.00527 0.00003 -0.00291 -0.00699 0.02544 0.11275 -0.10024 -0.00198 0.00043 -0.01288 -0.00285 -1.25589 1.19077 -0.00070 0.45930 0.00004 0.00003 0.00003 0.00001 -0.08155 0.11429 0.04652 -0.03604 0.04197 -0.00100 -0.02419 -0.07923 -0.05331 0.04635 -0.03977 -0.00689 -0.00132 -0.00177 -0.00236 -0.00007 0.00165 0.00507 0.00188 0.01559 -0.00667 0.03200 -0.00639 -0.01447 -0.00708 -0.02105 -0.00780 -0.03857 0.03802 -0.03709 0.01607 -0.01126 0.04316 -0.02056 0.02896 0.01847 -0.00320 0.01848 -0.00556 0.00334 0.00647 -0.00284 -0.00119 -0.00030 -0.00931 0.00858 -0.00362 0.01385 -0.00011 0.00233 -0.00857 -0.01208 0.00147 -0.00813 0.00028 -0.00407 -0.01183 0.04276 0.18931 -0.16851 0.00038 -0.00008 0.00895 0.00189 1.36819 -1.30145 -0.00030 0.00892 -0.00017 -0.00029 -0.00027 -0.00010 0.23525 -0.33273 -0.13703 0.10756 -0.12571 0.00185 0.07026 0.23054 0.15663 -0.13660 0.11702 0.02019 0.00471 0.00635 0.01211 -0.00198 -0.00668 -0.01009 -0.00491 -0.04551 0.02609 -0.08921 0.01071 0.03558 0.01463 0.05894 0.02691 0.11485 -0.10058 0.07784 -0.03079 0.01754 -0.12043 0.05677 -0.07744 -0.04107 0.03111 -0.05548 -0.01569 -0.09283 0.08221 0.00926 0.03006 -0.00616 0.06184 -0.04774 0.00369 -0.10949 0.00953 -0.02294 0.06248 0.04799 -0.00025 0.03960 -0.01269 0.04142 0.10272 -0.38203 -1.66028 1.52252 0.01316 -0.00390 0.01064 0.01430 -0.33101 0.34442 0.00103 -0.00831 0.00135 0.00038 0.00103 0.00014 0.15472 -0.24805 -0.10672 0.10254 -0.12900 0.02909 0.09899 0.30178 0.21658 -0.16162 0.12014 0.01214 0.00243 0.00388 -0.06889 0.03962 0.01280 -0.11687 -0.02584 -0.20203 0.03551 -0.42658 0.17389 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-0.02082 -0.06477 -0.04215 -0.05069 0.01534 -0.03399 -0.03602 0.05626 0.11457 0.09869 0.01506 0.04411 0.03840 0.00850 -0.06708 0.06376 0.03073 -0.01865 0.03616 -0.01316 0.13121 -0.01400 0.07891 0.00309 -0.10329 0.03450 0.01632 0.15855 -0.13059 -0.00386 -0.12549 -0.08646 -0.08655 0.20264 -0.21229 0.15317 0.03829 0.47071 0.18433 -0.08560 -1.04442 0.22736 -0.31372 0.03443 -0.10776 0.46118 -0.60480 0.24160 0.11272 0.01202 0.00185 0.00814 -0.01595 0.00760 0.00566 0.00008 0.00034 0.00047 0.00157 0.00086 -0.00021 -0.01142 -0.00276 -0.00460 0.00385 -0.03396 -0.09946 -0.00909 0.01304 -0.05945 -0.05115 0.12375 -0.00236 -0.06598 -0.07850 -0.07735 -0.01953 0.00872 -0.02648 0.16714 1.50383 0.77853 -0.33307 0.43415 0.62149 -0.11680 -0.50394 -0.02612 0.66691 0.34912 -0.44846 0.34086 0.29727 0.49652 0.06430 0.04092 0.01423 0.07900 0.41738 0.34285 -0.34620 -0.05243 -0.56840 1.29295 -0.62325 0.13634 -0.05665 -1.35425 -1.59975 -1.08069 -0.20372 0.83643 0.71581 -0.05273 0.32478 -0.46316 0.23075 0.08312 0.30269 -0.18806 0.19456 -0.02244 0.03163 -0.04480 -0.06023 -0.02205 0.03398 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 10 H 1S 2S 11 H 1S 2S 12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13263 0.85892 0.98365 0.89918 1.13151 1.12529 1.08668 0.30398 0.31437 0.37121 1.13263 0.85891 0.98487 0.90046 1.35837 0.89801 1.08559 0.41853 0.17395 0.37577 1.15933 0.83087 0.85278 0.71383 0.86288 0.99112 1.20909 0.01471 0.11869 0.43066 1.15954 0.83075 0.91798 0.44722 0.98017 0.98094 1.01167 0.17043 0.09316 0.28895 1.17422 0.81436 0.73721 0.58760 0.82488 0.89390 0.96071 0.02496 0.11330 0.21647 1.17418 0.81437 0.72502 0.67890 0.87770 0.91932 0.93981 0.13353 0.20168 0.21602 0.51301 0.22581 0.51679 0.25142 0.51475 0.27411 0.51144 0.24765 0.51094 0.25444 0.49738 0.19486 -4.7202 -0.9845 -0.8860 4.9025 -39.2061 -37.3082 -34.9328 -0.0361 0.8305 1.0121 -2.0570 -0.1592 2.2162 -0.0361 0.8305 1.0121 -1.5707 -3.7911 0.7372 -1.4389 4.7792 1.5608 7.1553 0.8814 -0.7604 -0.8468 -646.6448 -141.7194 -45.8131 -3.0529 1.8698 -3.7464 3.1196 -1.8486 -0.1807 -136.7415 -111.1252 -30.6791 -1.4085 0.8776 -0.1247 0 0 0 0 0 0 0 0 0 0 0 0 84.03359999999999 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; 0.000000 2.311502 0.000000 2.284382 2.286627 0.000000 1.294459 1.292513 1.390932 0.000000 3.645806 2.740924 1.468830 2.493812 0.000000 4.724062 4.248486 2.451674 3.775587 1.538051 0.000000 3.982683 2.700293 2.110285 2.778876 1.106166 2.192988 0.000000 3.988364 2.717983 2.111850 2.788022 1.106355 2.193031 1.777559 0.000000 4.861689 4.695698 2.736884 4.070470 2.198897 1.104957 3.118076 2.555273 0.000000 4.856662 4.684739 2.735314 4.063683 2.198245 1.104833 2.554386 3.117667 1.796829 0.000000 5.687483 4.872277 3.404825 4.630426 2.169641 1.103052 2.519340 2.519090 1.783134 1.783357 0.000000 2.393743 3.172226 1.021806 2.032512 2.216084 2.629523 2.928517 2.921605 2.656539 2.664179 3.711574 0.000000 8.9948755 2.0213358 1.6859096 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1152 LenP2D= 4440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.36D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -338.959915680018 -339.061279770114 -0.101364090096 -339.187231888655 -0.125952118541 -338.956092507930 0.231139380725 -339.206957277058 -0.250864769128 -339.169465376271 0.037491900787 -339.243566440375 -0.074101064105 -339.244948547654 -0.001382107279 -339.245080856268 -0.000132308614 -339.245083266102 -0.000002409834 -339.245147725696 -0.000064459595 -339.245147715190 0.000000010506 -339.245147735800 -0.000000020610 -339.245147739895 -0.000000004095 -339.245147744553 -0.000000004658 -339.245147744895 -0.000000000342 -339.245147744912 -0.000000000017 -339.245147744913 -0.000000000001 -339.245147745 18 3.384808548260e+02 -1.294909936552e+03 3.673331925970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85706756e+00 -3.87347380e-01 -3.48568946e-01 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 6 6 1 1 1 1 1 1 0.056656915 -0.051085287 -0.005779422 0.012048646 0.070578027 0.004554864 -0.021255188 -0.019470245 0.001218423 -0.026297991 -0.006321688 -0.000867469 -0.018980953 0.023408079 0.000390029 -0.004619770 -0.008485294 0.003515180 0.005726694 0.002507271 0.001189393 0.002882640 0.006586162 -0.007592118 -0.002669636 -0.006131386 -0.004283309 -0.001018262 -0.002129461 0.005194509 -0.003005573 0.003707980 -0.001901017 0.000532479 -0.013164158 0.004360937 0.070578027 0.019750845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -339.259767129872 -339.259794342748 -0.000027212876 -339.259794460901 -0.000000118152 -339.259794428648 0.000000032253 -339.259794559048 -0.000000130400 -339.259794563643 -0.000000004595 -339.259794564841 -0.000000001198 -339.259794564917 -0.000000000075 -339.259794564927 -0.000000000010 -339.259794565 9 3.378629876150e+02 -1.281270961305e+03 3.610661441747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 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 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 -18.791089 -18.788645 -14.230303 -14.079677 -9.965454 -9.921692 -1.119476 -0.953349 -0.892064 -0.731431 -0.623585 -0.595097 -0.491595 -0.483355 -0.476701 -0.431552 -0.422383 -0.377620 -0.360994 -0.347340 -0.261869 -0.258682 -0.247284 -0.233229 -0.098506 0.032362 0.058499 0.078545 0.088253 0.107232 0.137529 0.143473 0.173258 0.173765 0.195411 0.222466 0.247349 0.254739 0.269659 0.273045 0.347691 0.384635 0.438347 0.447922 0.484188 0.547757 0.560893 0.596931 0.655093 0.670326 0.707290 0.727767 0.779212 0.813679 0.847686 0.865520 0.937903 1.041609 1.052477 1.062991 1.070376 1.082646 1.199597 1.382043 1.590766 1.778386 22.479013 22.589531 31.161501 31.412375 41.461599 41.575742 29.116844 29.117212 22.050068 22.046216 15.959505 15.957056 2.438848 2.780325 2.166498 1.634775 1.917299 1.560040 2.628466 1.568255 1.618964 1.126988 2.356363 1.300179 1.163934 1.138355 2.382773 2.366011 1.980082 2.556437 2.811097 2.444242 2.108643 1.559386 1.166518 1.190687 2.306361 1.102157 2.014617 1.221721 2.099911 2.416865 1.364177 1.492655 1.087412 1.556489 3.063749 2.512526 2.585261 2.019486 2.213909 2.090750 2.241401 2.335072 2.418607 2.661731 2.322974 2.347096 2.311551 2.611741 2.750137 3.045844 3.121848 2.479294 2.640040 2.615036 2.766423 3.207279 2.753828 3.390376 4.989148 5.356029 57.408269 57.380761 80.094891 80.059444 105.850233 105.837324 3.378629876150D+02 PT412.600S Wed May 3 06:24:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C H H H H H H -0.207420 -0.187088 -0.183955 0.119197 -0.347601 -0.680540 0.261184 0.231792 0.211141 0.240906 0.234618 0.307766 0.00000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13276 0.85883 0.99133 0.91533 1.10209 1.08803 1.10069 0.32109 0.32905 0.39696 1.13275 0.85882 0.99154 0.91700 1.34628 0.85823 1.08927 0.43542 0.19425 0.39314 1.15924 0.83115 0.83644 0.69097 0.85534 0.99016 1.22268 0.03153 0.16596 0.46028 1.15970 0.83071 0.91346 0.51884 0.94369 0.96326 0.99605 0.15604 0.08042 0.29257 1.17432 0.81437 0.73914 0.59225 0.79563 0.86844 0.97149 0.03195 0.08781 0.21507 1.17421 0.81440 0.72315 0.69920 0.87413 0.91222 0.93206 0.14436 0.20869 0.21375 0.51043 0.23966 0.51054 0.24001 0.50885 0.26246 0.50882 0.26180 0.50742 0.25298 0.48471 0.17433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C H H H H H H -0.236154 -0.216704 -0.243738 0.145265 -0.290467 -0.696191 0.249908 0.249453 0.228694 0.229381 0.239595 0.340957 0.00000 -2.13972336e+00 -4.73249614e-01 5.04032699e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4386 -1.2029 0.1281 5.5715 -39.7063 -36.6846 -35.1563 0.1826 0.3261 0.3234 -2.5239 0.4978 2.0261 0.1826 0.3261 0.3234 -7.4717 -4.8946 6.9663 -3.1678 4.4924 1.9846 5.8070 0.7024 3.4033 1.2838 -674.5198 -149.7286 -46.6170 -0.6582 -0.7126 -1.2725 8.4720 -2.7684 6.8323 -143.7087 -116.7249 -31.8288 3.6095 0.2085 0.5633 0 -339.2597946 9.759E-9 2.356E-5 -1.8764801,0.3701002,1.5063799,0.1357245,0.2424344,0.240412 C01 [X(C2H6N2O2)] -2.1397234 -0.4732496 0.0504033 @ -0.000036469 0.000026513 -0.000006023 0.000028790 0.000069942 -0.000012616 -0.000019582 -0.000004779 -0.000003914 0.000050034 -0.000086364 0.000007709 -0.000023570 -0.000005226 -0.000006328 0.000000548 0.000002573 0.000007984 0.000010314 -0.000004991 -0.000001390 0.000011222 -0.000008791 0.000003754 -0.000001329 0.000003508 0.000009045 -0.000000530 0.000006882 -0.000000540 -0.000004835 0.000008481 -0.000002810 -0.000014595 -0.000007748 0.000005128 84.03359999999999 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029422 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.03359999999999 0 1 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25789.inp" -scrdir="/scratch/" chk=000029422-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 000029422 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000032 0.024603 0.007567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.151013e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.0820278917 72 168 72 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 84.03359999999999 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; 0.000000 2.311502 0.000000 2.284382 2.286627 0.000000 1.294459 1.292514 1.390932 0.000000 3.645806 2.740923 1.468830 2.493812 0.000000 4.724063 4.248486 2.451675 3.775587 1.538051 0.000000 3.982683 2.700293 2.110286 2.778876 1.106167 2.192988 0.000000 3.988364 2.717983 2.111851 2.788022 1.106356 2.193031 1.777559 0.000000 4.861689 4.695698 2.736885 4.070470 2.198897 1.104957 3.118077 2.555273 0.000000 4.856662 4.684739 2.735314 4.063683 2.198244 1.104833 2.554387 3.117667 1.796829 0.000000 5.687484 4.872277 3.404826 4.630426 2.169642 1.103053 2.519341 2.519090 1.783134 1.783358 0.000000 2.393744 3.172226 1.021805 2.032512 2.216083 2.629523 2.928517 2.921604 2.656538 2.664178 3.711574 0.000000 C2H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 84.03359999999999 AuxInfo=1/0/N:6,5,3,4,1,2/E:(5,6)/CRV:5.1,6.1/rA:12O1O1NNCCHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s6;s6;s3;/rC:;;;;;;;;;;;; 8.9948749 2.0213357 1.6859095 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= 1176 NPrTT= 6030 LenC2= 1152 LenP2D= 4440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.36D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -338.959906143938 -339.052807404118 -0.092901260180 -339.140190635546 -0.087383231429 -338.591409147489 0.548781488058 -339.201273953416 -0.609864805927 -339.248052963850 -0.046779010435 -339.253779712754 -0.005726748903 -339.259214395308 -0.005434682555 -339.259764090853 -0.000549695544 -339.259778936671 -0.000014845818 -339.259795137522 -0.000016200851 -339.259795038351 0.000000099171 -339.259795155056 -0.000000116705 -339.259795161927 -0.000000006871 -339.259795170551 -0.000000008624 -339.259795171193 -0.000000000642 -339.259795171234 -0.000000000041 -339.259795171233 0.000000000000 -339.259795171 18 3.378629594452e+02 -1.281270877787e+03 3.610660952789e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 402653184 MDV= 399163569 LenX= 399163569 LenY= 399157944 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4354234. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 1.21D+02 9.24D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 1.44D+02 3.49D+00. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 8.87D-01 1.79D-01. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 3.38D-04 3.56D-03. 20 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 1.81D-08 2.29D-05. 3 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 1.88D-12 2.56D-07. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 167 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.572 2.289 49.722 0.070 -0.019 28.174 113.069 12.864 124.347 0.192 -0.111 41.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.100S Wed May 3 06:25:05 2017 -18.79109 -18.78865 -14.23030 -14.07968 -9.96545 -9.92169 -1.11948 -0.95335 -0.89206 -0.73143 -0.62359 -0.59510 -0.49160 -0.48336 -0.47670 -0.43155 -0.42238 -0.37762 -0.36099 -0.34734 -0.26187 -0.25868 -0.24729 -0.23323 -0.09851 0.03236 0.05850 0.07854 0.08826 0.10724 0.13753 0.14347 0.17326 0.17377 0.19541 0.22247 0.24734 0.25474 0.26972 0.27304 0.34769 0.38464 0.43835 0.44792 0.48419 0.54774 0.56090 0.59693 0.65509 0.67033 0.70730 0.72774 0.77921 0.81368 0.84768 0.86552 0.93791 1.04161 1.05248 1.06299 1.07038 1.08265 1.19959 1.38205 1.59076 1.77841 22.47902 22.58954 31.16149 31.41237 41.46159 41.57574 1-A. 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