Gaussian 09 GINC-KIMIK2072 CBGUSER 000292657 EM64L-G09RevD.01 9-Apr-2018 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 152.13399999999996 0 1 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21233.inp" -scrdir="/scratch/" chk=000292657.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 000292657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 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 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 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 9 8 9 8 10 10 13 14 10 15 16 9 11 12 1.8078 1.8063 1.202 1.3218 1.4296 1.3619 1.3564 1.4058 1.02 1.0105 1.3883 1.0084 1.0291 1.5353 1.1063 1.1064 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 8 8 10 10 13 10 10 15 1 1 1 9 9 11 1 1 3 2 2 3 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 9 10 13 14 14 15 16 16 9 11 12 11 12 12 3 4 4 3 7 7 5 6 6 91.1509 115.0174 123.9591 115.9072 118.7844 113.6405 121.4653 118.6975 115.0377 107.1411 111.1026 111.0666 110.4694 110.4591 106.6445 114.3754 114.2521 131.3724 123.5516 124.1339 112.3144 115.5244 127.2727 117.1984 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|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 D20 D21 D22 D23 D24 D25 D26 D27 8 8 8 7 7 9 9 8 8 10 10 8 8 13 13 14 14 15 15 16 16 1 1 11 11 12 12 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 8 8 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 11 12 3 4 1 4 2 7 1 3 5 6 4 6 4 6 4 5 4 5 2 3 2 3 2 3 0.0544 -120.6958 120.7709 0.1121 -179.813 -0.2598 179.6493 -179.79 0.3007 179.1889 -0.7203 -168.8116 11.9968 -7.947 171.3298 -148.7981 30.4787 -166.1911 14.6291 -11.9457 168.8745 179.8916 -0.1998 -58.9574 120.9513 58.7903 -121.3011 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|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 77 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2722 LenP2D= 9477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.96D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00644 0.01161 0.01563 0.01693 0.01812 0.02202 0.03117 0.03761 0.04533 0.05685 0.07004 0.10601 0.11644 0.13099 0.14733 0.15993 0.16041 0.16655 0.20315 0.23840 0.24441 0.25046 0.25088 0.25207 0.26259 0.27300 0.28248 0.33005 0.33139 0.37011 0.40705 0.44322 0.44808 0.46070 0.46474 0.48922 0.51413 0.54466 0.59736 0.88135 1.14268 RFO step: Lambda=-8.68798137D-07. 1 2 3 0.00171638 0.00000331 0.00000000 0.00000195 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3.55595 3.49797 2.37569 2.55901 2.65372 2.55214 2.58096 2.59393 1.92356 1.92037 2.57178 1.92507 1.99948 2.94044 2.08050 2.08046 1.53901 2.00459 2.09340 2.03539 2.14899 2.09881 2.15067 1.97674 2.15577 1.87939 1.91985 1.92082 1.91438 1.91498 1.91414 2.02390 2.03966 2.21962 2.18748 2.11782 1.97789 2.01337 2.15886 2.11095 0.00123 -2.08428 2.08800 -0.00134 3.13741 0.00100 -3.13742 3.14097 0.00006 -3.13926 -0.00087 3.13802 -0.00082 0.00013 3.13906 -3.14088 -0.00196 -3.14145 0.00303 -0.00004 -3.13873 3.14123 -0.00102 -1.05298 2.08795 1.05074 -2.09151 -0.00005 0.00002 0.00010 -0.00007 -0.00013 -0.00024 0.00000 0.00014 0.00005 0.00001 0.00019 -0.00004 0.00009 -0.00006 -0.00004 -0.00003 -0.00005 0.00007 0.00005 0.00002 -0.00001 -0.00001 -0.00014 0.00024 -0.00010 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 -0.00003 -0.00005 0.00008 0.00005 -0.00001 -0.00005 -0.00015 0.00018 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00006 0.00004 -0.00006 -0.00001 -0.00002 -0.00011 -0.00001 0.00000 -0.00009 -0.00002 0.00007 -0.00003 0.00006 0.00003 -0.00007 0.00002 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00006 -0.00011 -0.00010 -0.00002 0.00004 0.00003 -0.00014 0.00004 0.00000 0.00002 -0.00007 0.00004 -0.00013 -0.00002 0.00000 -0.00001 -0.00002 0.00006 0.00008 0.00007 -0.00002 -0.00006 0.00005 0.00003 -0.00008 0.00004 -0.00019 -0.00002 0.00012 0.00016 -0.00011 0.00001 -0.00008 0.00007 0.00001 0.00009 -0.00010 0.00010 -0.00003 -0.00008 0.00014 0.00008 0.00035 -0.00045 0.00068 0.00065 -0.00062 0.00001 -0.00052 -0.00080 0.00048 -0.00029 -0.00135 0.00100 0.00203 -0.00033 0.00069 0.00208 0.00096 0.00176 0.00065 -0.00035 0.00016 -0.00048 0.00003 -0.00043 0.00007 -0.00021 0.00032 0.00027 -0.00014 -0.00035 -0.00047 0.00009 0.00024 0.00012 0.00002 0.00050 -0.00013 0.00022 -0.00016 -0.00011 -0.00006 -0.00017 0.00005 -0.00015 -0.00002 -0.00003 0.00005 -0.00089 0.00141 -0.00053 0.00015 0.00026 -0.00021 -0.00025 -0.00046 0.00051 -0.00003 -0.00005 0.00009 0.00017 -0.00017 0.00000 -0.00056 0.00067 -0.00010 0.00090 0.00097 0.00031 -0.00088 0.00049 0.00054 -0.00098 -0.00051 0.00023 -0.00226 -0.00072 0.00248 -0.00008 -0.00255 -0.00006 0.00117 0.00366 -0.00063 -0.00333 -0.00045 -0.00315 -0.00014 -0.00085 0.00011 -0.00060 0.00029 -0.00041 -0.00015 0.00021 0.00017 -0.00016 -0.00031 -0.00044 -0.00005 0.00028 0.00012 0.00004 0.00044 -0.00009 0.00009 -0.00017 -0.00011 -0.00007 -0.00018 0.00012 -0.00007 0.00005 -0.00005 -0.00001 -0.00083 0.00144 -0.00061 0.00019 0.00007 -0.00024 -0.00014 -0.00030 0.00041 -0.00003 -0.00012 0.00015 0.00018 -0.00008 -0.00010 -0.00046 0.00064 -0.00017 0.00104 0.00106 0.00066 -0.00133 0.00117 0.00120 -0.00160 -0.00049 -0.00029 -0.00306 -0.00024 0.00219 -0.00144 -0.00154 0.00197 0.00083 0.00435 0.00146 -0.00236 0.00131 -0.00251 -0.00049 -0.00069 -0.00037 -0.00057 -0.00014 -0.00034 3.55580 3.49819 2.37586 2.55885 2.65341 2.55170 2.58091 2.59421 1.92367 1.92041 2.57222 1.92498 1.99958 2.94027 2.08039 2.08039 1.53883 2.00470 2.09333 2.03544 2.14894 2.09880 2.14984 1.97818 2.15517 1.87958 1.91992 1.92058 1.91425 1.91468 1.91455 2.02387 2.03953 2.21978 2.18765 2.11774 1.97779 2.01291 2.15950 2.11077 0.00227 -2.08322 2.08866 -0.00267 3.13858 0.00220 -3.13901 3.14048 -0.00022 3.14087 -0.00111 3.14021 -0.00226 -0.00141 3.14103 -3.14005 0.00239 -3.14000 0.00067 0.00127 -3.14124 3.14074 -0.00171 -1.05336 2.08738 1.05060 -2.09184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000076 0.004347 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385665e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 9 8 9 8 10 10 13 14 10 15 16 9 11 12 1.8817 1.851 1.2572 1.3542 1.4043 1.3505 1.3658 1.3726 1.0179 1.0162 1.3609 1.0187 1.0581 1.556 1.101 1.1009 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A19 A20 A21 A22 A23 A24 7 8 8 10 10 13 10 10 15 1 1 1 9 9 11 1 1 3 2 2 3 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 9 10 13 14 14 15 16 16 9 11 12 11 12 12 3 4 4 3 7 7 5 6 6 88.1786 114.8543 119.943 116.6192 123.1281 120.2527 123.2244 113.2589 123.5167 107.6811 109.9992 110.0549 109.6861 109.72 109.6724 115.961 116.8638 127.175 125.3331 121.342 113.3249 115.3576 123.6938 120.9484 -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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 8 8 8 7 7 9 9 8 8 10 10 8 8 13 13 14 14 15 15 16 16 1 1 11 11 12 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 8 8 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 12 3 4 1 4 2 7 1 3 5 6 4 6 4 6 4 5 4 5 2 3 2 3 2 0.0702 -119.4202 119.6336 -0.0768 179.7606 0.0572 -179.7607 179.9643 0.0036 180.1335 -0.05 179.7953 -0.0472 0.0074 179.8547 -179.9593 -0.1121 -179.9921 0.1738 -0.0021 -179.8362 179.9791 -0.0584 -60.3315 119.6309 60.2031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.13399999999996 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.864370 0.000000 2.642155 2.321169 0.000000 2.671777 4.727636 2.445712 0.000000 4.960978 6.673621 4.371816 2.336473 0.000000 4.751797 4.977647 2.948037 2.459203 2.384853 0.000000 1.807835 2.423400 2.463259 3.881622 6.188480 5.307118 0.000000 1.806342 3.446119 1.321836 1.361852 3.620831 2.967136 2.581149 0.000000 2.694720 1.201959 1.429594 3.655092 5.750965 4.351513 1.535308 2.321479 0.000000 3.983879 5.289765 2.996167 1.356355 1.405775 1.388266 4.972290 2.399579 4.397641 0.000000 2.435641 2.782646 3.210840 4.607726 6.926711 5.996167 1.106304 3.355346 2.183814 5.703025 0.000000 2.435195 2.781586 3.213003 4.606421 6.857938 6.053932 1.106353 3.355723 2.183721 5.697059 1.774567 0.000000 4.830516 7.115290 4.799699 2.459470 1.020000 3.284258 6.280497 3.815691 6.089522 2.066297 6.991667 6.918696 0.000000 5.857654 7.324253 5.063243 3.204866 1.010462 2.609440 7.022212 4.442104 6.475945 2.089308 7.709166 7.743966 1.699419 0.000000 5.725724 5.749559 3.858119 3.345752 2.600235 1.008439 6.260356 3.942385 5.231182 2.098991 6.969767 6.961100 3.607514 2.509280 0.000000 4.505961 4.053955 2.263556 2.717402 3.311919 1.029138 4.717322 2.718064 3.571043 2.087704 5.384416 5.452206 4.133067 3.630489 1.718871 0.000000 2.1964798 0.7183279 0.5447907 -13.99149 -10.05327 -10.00296 -9.99952 -9.93130 -7.69704 -5.71942 -5.71477 -5.70680 -0.98242 -0.93369 -0.88236 -0.83437 -0.81614 -0.73327 -0.66024 -0.60013 -0.55618 -0.53425 -0.52360 -0.48064 -0.45484 -0.45121 -0.42912 -0.39634 -0.37619 -0.37156 -0.34622 -0.32552 -0.32259 -0.25954 -0.24219 -0.22800 -0.22295 -0.20769 -0.20715 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74106 1.22732 0.97785 1.00768 1.08765 0.83407 1.78965 1.80185 1.80495 0.21177 0.21000 0.20966 0.59394 0.74750 0.78545 0.26087 0.66700 0.75782 1.13245 0.85922 0.97767 0.82015 1.22890 1.11832 1.06221 0.32197 0.31189 0.31578 1.15968 0.83042 0.87499 0.73557 0.94691 1.02131 0.98372 0.01404 0.26064 0.27679 1.15955 0.83059 0.86898 0.68813 0.91826 1.03368 1.03935 -0.07807 0.27945 0.32500 1.15917 0.83123 0.83191 0.74654 0.94366 1.12214 1.06014 0.15545 0.42733 0.31720 1.15911 0.83132 0.82799 0.72693 1.02995 1.03559 1.07798 0.26000 0.29073 0.36218 1.17423 0.81417 0.72100 0.80092 0.89057 0.89823 0.91875 0.14295 0.20364 0.24368 1.17449 0.81420 0.78422 0.47198 0.90365 0.83484 0.80956 0.04102 0.21219 0.21696 1.17456 0.81405 0.79984 0.24230 0.86548 0.83441 0.79580 0.10305 0.13563 0.13730 1.17455 0.81447 0.78745 0.22007 0.86694 0.81596 0.79830 0.00338 0.14186 0.13353 0.50120 0.20162 0.50106 0.20125 0.48660 0.16876 0.49998 0.19598 0.49824 0.18522 0.46673 0.13298 6.1076 0.1532 0.1754 6.1120 -45.3235 -66.4202 -68.0283 10.1172 11.0563 0.0383 14.6005 -6.4962 -8.1043 10.1172 11.0563 0.0383 124.0863 72.4079 -21.5900 14.6719 -1.8113 -13.4701 14.3364 23.6874 1.1963 22.2783 -1365.6383 -461.5222 -313.7491 -42.5234 106.5690 -78.1620 -120.2621 -3.2241 -124.9115 -341.6410 -344.9164 -118.7486 -19.8547 15.5766 -16.5059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.13399999999996 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.994182 0.000000 2.730341 2.365264 0.000000 2.740365 4.756510 2.422376 0.000000 5.037604 6.543210 4.218764 2.314155 0.000000 4.643653 4.613131 2.607293 2.404118 2.378583 0.000000 1.881727 2.456949 2.474582 3.909978 6.163121 5.025599 0.000000 1.851049 3.517792 1.354171 1.350536 3.566001 2.795130 2.597280 0.000000 2.782201 1.257161 1.404290 3.625495 5.598445 3.965687 1.556012 2.324734 0.000000 4.033027 5.170593 2.852427 1.365787 1.372647 1.360927 4.914919 2.351741 4.241752 0.000000 2.483961 2.790351 3.197507 4.614674 6.847799 5.711915 1.100955 3.348304 2.188024 5.618592 0.000000 2.484710 2.790093 3.199142 4.618995 6.855084 5.716535 1.100935 3.350589 2.188445 5.623896 1.800064 0.000000 4.950456 7.061984 4.697447 2.435323 1.017904 3.272390 6.330785 3.784612 6.007738 2.042637 6.994190 7.002108 0.000000 6.004926 7.145905 4.905840 3.265435 1.016217 2.646850 7.018963 4.438827 6.308671 2.107494 7.701136 7.708926 1.763839 0.000000 5.662166 5.326668 3.532498 3.334571 2.645051 1.018704 5.989055 3.813824 4.832052 2.099794 6.655237 6.660285 3.648454 2.508145 0.000000 4.175375 3.564111 1.737671 2.541739 3.285278 1.058081 4.212153 2.374795 3.002479 2.027044 4.886338 4.889452 4.067273 3.680609 1.829659 0.000000 2.0717141 0.7575475 0.5567076 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2728 LenP2D= 9523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.08D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -847.445536133336 -847.131607528938 0.313928604397 -847.563262874164 -0.431655345225 -847.604548992274 -0.041286118110 -847.683459071433 -0.078910079160 -847.690013265925 -0.006554194492 -847.691741433992 -0.001728168067 -847.691895935805 -0.000154501813 -847.691921193429 -0.000025257623 -847.691923449084 -0.000002255655 -847.691910841949 0.000012607135 -847.691910729678 0.000000112271 -847.691910880510 -0.000000150832 -847.691910952005 -0.000000071495 -847.691910973373 -0.000000021367 -847.691910973685 -0.000000000312 -847.691910973713 -0.000000000028 -847.691910973715 -0.000000000003 -847.691910974 18 8.449844199365e+02 -3.173008437493e+03 8.925593400136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27376609. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40289606e+00 6.02889935e-02 6.89999524e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.010536942 -0.031936692 -0.025825375 -0.054519461 0.043883866 0.037672119 0.004725696 0.017137855 0.014401110 0.009677167 0.011212662 0.003465714 -0.014298930 -0.006054480 0.009359242 -0.010348083 -0.005763939 -0.011778811 -0.022404016 -0.002034862 0.000094452 0.004996315 -0.000590690 0.000580409 0.056527505 -0.030297817 -0.027381673 0.001044596 -0.002993430 -0.002647016 0.002661932 0.002328909 0.001078569 0.002846727 0.001788777 0.001840450 -0.006526277 0.000537367 -0.003868575 0.007653133 0.008071255 0.005856599 0.011716681 0.004372365 0.000869164 -0.004289927 -0.009661145 -0.003716377 0.056527505 0.017921505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.709898502470 -847.709947811453 -0.000049308984 -847.709946021398 0.000001790055 -847.709948345144 -0.000002323746 -847.709948391143 -0.000000045999 -847.709948425063 -0.000000033920 -847.709948426250 -0.000000001187 -847.709948426574 -0.000000000324 -847.709948426582 -0.000000000008 -847.709948426588 -0.000000000005 -847.709948427 10 8.447096235413e+02 -3.174153802751e+03 8.933181146394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27377943. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 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 -88.099597 -18.741907 -14.051523 -14.034898 -14.003231 -14.001220 -10.049967 -10.005290 -10.003396 -9.935081 -7.700670 -5.723130 -5.719276 -5.710437 -0.951442 -0.940544 -0.878327 -0.833313 -0.814867 -0.721735 -0.656126 -0.598961 -0.554583 -0.543844 -0.528713 -0.481094 -0.455261 -0.444497 -0.424914 -0.403079 -0.373041 -0.361049 -0.344364 -0.324040 -0.310572 -0.257461 -0.247933 -0.238713 -0.220974 -0.210186 -0.202570 -0.085763 -0.015796 -0.013685 0.020820 0.035316 0.038509 0.067488 0.084592 0.109375 0.144896 0.154008 0.160962 0.175436 0.191258 0.233203 0.242331 0.244165 0.272445 0.278048 0.280475 0.288790 0.328112 0.331021 0.337223 0.367791 0.376297 0.376387 0.397879 0.407915 0.421119 0.445489 0.454289 0.475221 0.490651 0.503414 0.527397 0.565833 0.578808 0.593424 0.617018 0.639181 0.640209 0.673791 0.689008 0.737308 0.779528 0.782671 0.798543 0.845220 0.864987 0.883530 0.900420 0.909804 0.938628 0.960928 1.076286 1.084341 1.113084 1.154689 1.201718 1.265965 1.368088 1.378180 1.427371 1.656556 5.109457 5.123264 5.199345 7.396439 22.346563 22.415934 22.446656 22.573519 31.403724 31.458998 31.509444 31.520196 41.541600 191.645965 121.096044 29.117354 22.045923 22.045179 22.045813 22.045261 15.960695 15.956987 15.957712 15.955173 18.392601 17.454470 17.459414 17.472477 2.338625 2.067019 2.011377 2.038651 2.073159 1.980443 1.867382 1.908739 1.615364 1.596474 1.709623 1.681395 1.578242 1.557261 1.061905 1.208263 2.212658 1.807432 1.348456 2.089507 1.671831 1.722918 2.039674 1.974923 1.870497 1.970955 2.346935 1.974946 2.156135 2.117153 1.544143 2.172830 2.188184 1.476928 1.348321 1.306680 1.381094 1.817727 1.920009 2.162073 1.503231 1.483970 1.342237 1.220222 1.565714 1.332740 1.227465 1.483016 1.943025 1.121178 2.131644 2.290009 1.625204 2.576521 2.097945 2.264721 2.630819 2.080963 2.397554 3.149073 3.486973 1.989337 3.443906 2.617992 2.515624 2.515052 2.238804 2.156100 2.126206 2.420065 2.319940 2.676154 2.798859 2.638210 2.771336 2.886870 2.800162 3.156214 2.606592 2.966419 2.927525 2.934043 2.488960 2.597808 2.920889 2.624698 2.713112 3.444789 3.729745 4.009352 3.868952 5.126322 13.841657 13.888822 13.871695 29.751313 57.398642 57.400148 57.405958 57.386042 80.073174 80.074972 80.071591 80.071911 105.845772 495.202696 8.447096235413D+02 PT708.300S Mon Apr 9 21:18:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N N N C C C C H H H H H H 0.283917 -0.148564 -0.104067 -0.064928 -0.594765 -0.601784 -0.808141 -0.263107 0.097581 0.243488 0.297178 0.297681 0.344638 0.304044 0.316543 0.400287 0.00000 -14.00122 -10.04997 -10.00529 -10.00340 -9.93508 -7.70067 -5.72313 -5.71928 -5.71044 -0.95144 -0.94054 -0.87833 -0.83331 -0.81487 -0.72174 -0.65613 -0.59896 -0.55458 -0.54384 -0.52871 -0.48109 -0.45526 -0.44450 -0.42491 -0.40308 -0.37304 -0.36105 -0.34436 -0.32404 -0.31057 -0.25746 -0.24793 -0.23871 -0.22097 -0.21019 -0.20257 -0.08576 -0.01580 -0.01369 0.02082 0.03532 0.03851 0.06749 0.08459 0.10937 0.14490 0.15401 0.16096 0.17544 0.19126 0.23320 0.24233 0.24417 0.27245 0.27805 0.28047 0.28879 0.32811 0.33102 0.33722 0.36779 0.37630 0.37639 0.39788 0.40792 0.42112 0.44549 0.45429 0.47522 0.49065 0.50341 0.52740 0.56583 0.57881 0.59342 0.61702 0.63918 0.64021 0.67379 0.68901 0.73731 0.77953 0.78267 0.79854 0.84522 0.86499 0.88353 0.90042 0.90980 0.93863 0.96093 1.07629 1.08434 1.11308 1.15469 1.20172 1.26597 1.36809 1.37818 1.42737 1.65656 5.10946 5.12326 5.19935 7.39644 22.34656 22.41593 22.44666 22.57352 31.40372 31.45900 31.50944 31.52020 41.54160 191.64597 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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|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|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 -88.09960 -18.74191 -14.05152 -14.03490 -14.00323 -14.00122 -10.04997 -10.00529 -10.00340 -9.93508 -7.70067 -5.72313 -5.71928 -5.71044 -0.95144 -0.94054 -0.87833 -0.83331 -0.81487 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-0.00139 -0.09655 -0.00418 0.09971 -0.37407 1.51406 -0.82180 2.19131 -0.64904 -0.06236 -0.90422 0.40612 0.94985 -1.26968 0.28221 -0.82152 -1.41798 1.42598 -0.94913 -0.00875 1.56043 2.91126 -1.52009 0.22683 0.77069 -0.63486 0.60343 -0.13097 -0.00034 -0.08574 -0.07898 -0.00798 -0.05057 0.00391 0.04443 -0.06026 -0.04327 -0.09592 -0.00037 -0.05252 -0.01150 -0.00081 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22727 0.97859 1.00728 1.09184 0.84925 1.78915 1.80148 1.80374 0.21207 0.21037 0.21009 0.58324 0.73829 0.76643 0.29839 0.69077 0.74969 1.13255 0.85915 0.97951 0.84800 1.21809 1.09471 1.05532 0.35459 0.33402 0.32913 1.15965 0.83049 0.86740 0.75334 0.96936 1.00892 0.98622 0.09048 0.26470 0.26916 1.15956 0.83057 0.87098 0.69275 0.92646 1.03447 1.02910 -0.06705 0.28273 0.31431 1.15906 0.83137 0.82361 0.72043 0.95488 1.08716 1.11643 0.16199 0.35399 0.40153 1.15912 0.83126 0.82882 0.73357 1.04857 1.03198 1.06272 0.29041 0.29014 0.34609 1.17433 0.81415 0.72321 0.80359 0.87951 0.88434 0.89699 0.16604 0.20213 0.22445 1.17456 0.81417 0.78206 0.49398 0.89938 0.81365 0.79900 0.04584 0.17510 0.19249 1.17462 0.81411 0.79854 0.25076 0.86042 0.81370 0.79053 0.11298 0.13233 0.13108 1.17449 0.81444 0.78876 0.17334 0.86821 0.82936 0.81103 -0.00490 0.13412 0.13876 0.50390 0.20108 0.50390 0.20114 0.48258 0.15957 0.49175 0.18646 0.49254 0.19888 0.44027 0.11141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N N N C C C C H H H H H H 0.250960 -0.205086 -0.199732 -0.073877 -0.610439 -0.622697 -0.768743 -0.190226 0.120939 0.272386 0.295022 0.294960 0.357850 0.321786 0.308577 0.448318 0.00000 2.58744761e+00 1.74529109e-01 -6.46313333e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5766 0.4436 -0.1643 6.5936 -43.8378 -67.3887 -69.0947 11.6614 10.4775 -0.9217 16.2693 -7.2817 -8.9876 11.6614 10.4775 -0.9217 126.7497 72.4924 -17.0797 12.7125 11.7856 -17.6019 16.7848 24.0704 0.3079 22.0981 -1238.2334 -476.6827 -334.5030 8.1231 83.5545 -71.9156 -133.7374 14.0028 -137.8981 -331.1097 -339.4346 -125.9206 -27.3701 14.3732 -7.2665 0 -847.7099484 4.778E-9 9.66E-5 12.0957923,-5.413733,-6.6820593,8.6699618,7.7897599,-0.6852615 C01 [X(C4H6N4O1S1)] 2.5874476 0.1745291 -0.0646313 @ -0.000064524 0.000026518 -0.000056753 -0.000076417 0.000046677 0.000042504 -0.000156646 -0.000096519 -0.000135059 -0.000163793 0.000028935 -0.000123536 0.000084517 0.000025914 -0.000117253 -0.000047852 0.000112524 -0.000083989 0.000016548 -0.000001004 0.000022060 0.000279341 -0.000039459 0.000216826 0.000151600 -0.000026864 -0.000024262 -0.000073392 -0.000194356 0.000220331 0.000050796 0.000019693 0.000007978 0.000047255 0.000007505 0.000005233 0.000019175 -0.000016973 -0.000054683 0.000005519 -0.000005036 0.000014510 -0.000004740 -0.000044057 -0.000019872 -0.000067387 0.000156504 0.000085964 152.13399999999996 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292657 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.13399999999996 0 1 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21833.inp" -scrdir="/scratch/" chk=000292657-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 000292657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 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 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| 0.000333 0.000113 0.009069 0.004378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.243015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.4160877111 120 276 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.13399999999996 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.994182 0.000000 2.730341 2.365264 0.000000 2.740366 4.756511 2.422376 0.000000 5.037604 6.543210 4.218764 2.314155 0.000000 4.643654 4.613131 2.607293 2.404118 2.378583 0.000000 1.881727 2.456948 2.474582 3.909978 6.163122 5.025599 0.000000 1.851049 3.517793 1.354171 1.350536 3.566001 2.795130 2.597280 0.000000 2.782200 1.257161 1.404290 3.625495 5.598445 3.965686 1.556012 2.324733 0.000000 4.033027 5.170593 2.852427 1.365786 1.372648 1.360928 4.914918 2.351741 4.241751 0.000000 2.483962 2.790351 3.197507 4.614675 6.847800 5.711915 1.100954 3.348305 2.188023 5.618592 0.000000 2.484710 2.790093 3.199142 4.618995 6.855084 5.716535 1.100935 3.350588 2.188445 5.623896 1.800064 0.000000 4.950456 7.061984 4.697448 2.435323 1.017904 3.272390 6.330785 3.784613 6.007738 2.042637 6.994190 7.002108 0.000000 6.004927 7.145905 4.905841 3.265435 1.016217 2.646851 7.018964 4.438827 6.308671 2.107494 7.701136 7.708926 1.763839 0.000000 5.662165 5.326668 3.532498 3.334571 2.645051 1.018704 5.989054 3.813823 4.832052 2.099794 6.655236 6.660285 3.648454 2.508145 0.000000 4.175375 3.564111 1.737671 2.541739 3.285279 1.058080 4.212152 2.374794 3.002478 2.027045 4.886338 4.889452 4.067274 3.680609 1.829659 0.000000 C4H6N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.13399999999996 AuxInfo=1/0/N:7,9,10,8,5,6,3,4,2,1/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,9.1/rA:16SO1N2N2NNCC3C3C3HHHHHH/rB:;;;;;s1;s1s3s4;s2s3s7;s4s5s6;s7;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 2.0717139 0.7575475 0.5567076 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= 2926 NPrTT= 14762 LenC2= 2728 LenP2D= 9523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.08D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -847.462801066677 -846.844091240716 0.618709825961 -847.390519488433 -0.546428247717 -847.668574371309 -0.278054882875 -847.693492534156 -0.024918162848 -847.707017947891 -0.013525413734 -847.709690226616 -0.002672278725 -847.709877142399 -0.000186915783 -847.709905913336 -0.000028770937 -847.709910354978 -0.000004441642 -847.709948076672 -0.000037721695 -847.709947947699 0.000000128973 -847.709948185352 -0.000000237653 -847.709948230375 -0.000000045023 -847.709948239387 -0.000000009012 -847.709948240226 -0.000000000839 -847.709948240294 -0.000000000068 -847.709948240299 -0.000000000005 -847.709948240311 -0.000000000012 -847.709948240 19 8.447096889296e+02 -3.174153889186e+03 8.933181643046e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27378139. IVT= 63418 IEndB= 63418 NGot= 402653184 MDV= 376232337 LenX= 376232337 LenY= 376217496 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27365803. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 3.92D+02 1.67D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 8.38D+01 1.87D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 8.12D-01 1.73D-01. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 1.34D-03 5.38D-03. 43 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 2.14D-07 5.41D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 1.59D-11 6.96D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 2.04D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.314 -1.935 103.558 -0.003 -0.012 41.352 303.550 -30.189 251.018 -0.042 0.002 61.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339S Mon Apr 9 21:20:24 2018 -88.09959 -18.74191 -14.05152 -14.03490 -14.00323 -14.00122 -10.04997 -10.00529 -10.00340 -9.93508 -7.70066 -5.72312 -5.71927 -5.71043 -0.95144 -0.94054 -0.87833 -0.83331 -0.81487 -0.72174 -0.65613 -0.59896 -0.55458 -0.54384 -0.52871 -0.48109 -0.45526 -0.44450 -0.42491 -0.40308 -0.37304 -0.36105 -0.34436 -0.32404 -0.31057 -0.25746 -0.24793 -0.23871 -0.22097 -0.21018 -0.20258 -0.08576 -0.01580 -0.01369 0.02083 0.03531 0.03851 0.06749 0.08459 0.10937 0.14489 0.15401 0.16096 0.17538 0.19126 0.23312 0.24236 0.24414 0.27243 0.27802 0.28046 0.28883 0.32812 0.33103 0.33722 0.36774 0.37628 0.37633 0.39786 0.40791 0.42112 0.44549 0.45428 0.47522 0.49064 0.50341 0.52740 0.56583 0.57881 0.59343 0.61701 0.63919 0.64021 0.67379 0.68897 0.73732 0.77956 0.78267 0.79853 0.84524 0.86497 0.88352 0.90045 0.90979 0.93863 0.96094 1.07627 1.08432 1.11306 1.15469 1.20165 1.26598 1.36806 1.37814 1.42738 1.65650 5.10953 5.12327 5.19940 7.39646 22.34656 22.41593 22.44665 22.57352 31.40372 31.45900 31.50944 31.52020 41.54159 191.64598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N N N C C C C H H H H H H 0.250879 -0.204986 -0.199672 -0.073801 -0.610506 -0.622733 -0.768736 -0.190246 0.120777 0.272465 0.295029 0.294973 0.357856 0.321787 0.308578 0.448336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N N N C C C C 0.250879 -0.204986 -0.199672 -0.073801 0.069137 0.134181 -0.178734 -0.190246 0.120777 0.272465 0.00000 2.58409083e+00 -2.27375612e-01 5.77475461e-03 1.58314203e+02 -1.93479798e+00 1.03557835e+02 -3.33497547e-03 -1.18065127e-02 4.13515599e+01 -11.4224 0.0009 0.0014 0.0020 4.8832 7.0510 85.8029 106.8259 129.9748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.8025 106.8007 129.9711 158.9393 234.6156 315.5511 349.9758 357.5947 450.1373 500.1210 509.9956 526.7704 554.8600 582.4148 629.5872 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