Gaussian 09 GINC-KIMIK2151 CBGUSER 000000694 EM64L-G09RevD.01 13-Apr-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 116.077 0 1 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2176.inp" -scrdir="/scratch/" chk=000000694.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 3 15 6 8 9 5 6 9 7 10 11 8 12 14 13 1.3974 0.9721 1.352 1.3519 1.3034 1.3904 1.3856 1.4525 1.3905 1.0866 1.0857 1.3856 1.0839 1.0851 1.1056 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 3 6 1 5 5 6 4 4 7 2 2 4 5 5 8 2 2 7 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 8 9 6 9 9 7 10 10 4 11 11 8 12 12 7 14 14 4 13 13 101.5805 116.3617 109.3718 117.9117 121.0362 121.0521 119.7371 120.925 119.3379 124.0404 113.8579 122.1016 117.9034 121.0219 121.0746 124.0457 115.1737 120.7806 122.9963 120.0318 116.9719 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 15 8 8 6 6 1 1 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 5 5 12 12 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 3 6 6 8 8 9 9 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 9 4 11 7 14 4 13 7 10 7 10 2 11 2 11 3 13 3 13 8 12 8 12 2 14 2 14 -179.9958 0.0151 -179.9923 -0.0189 179.9987 -179.949 -0.005 0.0099 179.9944 -179.9992 -0.0147 -0.0111 179.9969 179.998 0.006 179.9477 0.0021 -0.0617 179.9927 -0.0133 179.9915 -179.9981 0.0067 0.0185 179.9999 -179.9863 -0.0049 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 73 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2111 LenP2D= 7927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.48D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.01394 0.01936 0.01971 0.02215 0.02231 0.02246 0.02270 0.02292 0.02295 0.02314 0.02970 0.14852 0.15971 0.16000 0.16007 0.16060 0.16625 0.21480 0.21897 0.22123 0.23493 0.23949 0.24947 0.33171 0.35234 0.35329 0.35523 0.35596 0.37845 0.42771 0.44443 0.45553 0.47410 0.49068 0.52808 0.53717 0.57590 0.69856 RFO step: Lambda=-8.05642154D-07. 1 2 0.00060119 0.00000039 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.75493 1.87460 2.57016 2.58875 2.48908 2.68603 2.69767 2.77467 2.66539 2.07218 2.06945 2.67066 2.06791 2.07056 2.08444 1.79574 2.05249 1.91359 2.05102 2.08607 2.14610 2.08361 2.09488 2.10470 2.15830 2.03455 2.09034 2.07138 2.11361 2.09820 2.14957 2.02128 2.11233 2.11109 2.10777 2.06433 3.14148 0.00001 -3.14157 0.00001 -3.14158 -3.14149 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00002 3.14156 3.14159 -0.00002 3.14139 -0.00009 -0.00022 3.14148 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14157 3.14158 -0.00002 0.00044 -0.00004 0.00014 0.00002 -0.00018 -0.00006 0.00010 0.00000 0.00015 0.00004 0.00003 0.00018 0.00001 0.00003 0.00011 -0.00008 -0.00004 -0.00012 0.00007 0.00003 -0.00010 -0.00005 0.00008 -0.00003 0.00000 -0.00011 0.00012 0.00001 -0.00006 0.00005 0.00001 -0.00004 0.00003 0.00012 -0.00008 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00103 -0.00003 -0.00023 -0.00003 0.00005 -0.00011 -0.00019 -0.00005 -0.00008 -0.00006 -0.00001 -0.00024 -0.00008 -0.00005 -0.00009 -0.00029 0.00012 -0.00028 -0.00006 0.00006 0.00000 0.00007 -0.00010 0.00003 -0.00002 0.00013 -0.00011 -0.00002 0.00013 -0.00011 -0.00009 0.00006 0.00004 0.00012 -0.00017 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00089 -0.00002 0.00027 0.00004 -0.00025 -0.00008 0.00035 0.00000 0.00031 0.00014 0.00008 0.00051 0.00009 0.00009 0.00036 -0.00051 -0.00026 -0.00042 0.00031 0.00003 -0.00034 -0.00031 0.00051 -0.00020 0.00002 -0.00074 0.00072 0.00005 -0.00043 0.00038 0.00018 -0.00034 0.00016 0.00044 -0.00028 -0.00017 0.00025 0.00000 -0.00002 0.00000 -0.00001 -0.00029 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00016 -0.00009 0.00018 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00192 -0.00005 0.00004 0.00001 -0.00021 -0.00019 0.00016 -0.00005 0.00023 0.00008 0.00007 0.00027 0.00002 0.00005 0.00027 -0.00080 -0.00014 -0.00070 0.00025 0.00009 -0.00034 -0.00023 0.00041 -0.00018 0.00000 -0.00061 0.00062 0.00004 -0.00030 0.00026 0.00009 -0.00028 0.00019 0.00056 -0.00045 -0.00012 0.00024 0.00000 -0.00002 0.00000 -0.00001 -0.00026 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00016 -0.00007 0.00018 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 2.75685 1.87455 2.57020 2.58876 2.48887 2.68585 2.69783 2.77463 2.66563 2.07226 2.06952 2.67093 2.06792 2.07060 2.08471 1.79494 2.05235 1.91289 2.05128 2.08616 2.14575 2.08337 2.09529 2.10452 2.15829 2.03394 2.09095 2.07141 2.11331 2.09847 2.14966 2.02100 2.11253 2.11165 2.10732 2.06421 -3.14146 0.00001 3.14159 0.00001 -3.14159 3.14144 -0.00003 0.00002 -3.14158 -3.14157 0.00001 -0.00002 3.14158 3.14157 -0.00001 3.14155 -0.00016 -0.00004 3.14143 -0.00001 3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000083 0.002124 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.958965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 3 15 6 8 9 5 6 9 7 10 11 8 12 14 13 1.4578 0.992 1.3601 1.3699 1.3172 1.4214 1.4275 1.4683 1.4105 1.0965 1.0951 1.4133 1.0943 1.0957 1.103 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A17 A18 A19 A20 A21 3 6 1 5 5 6 4 4 7 2 2 4 5 5 8 2 2 7 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 8 9 6 9 9 7 10 10 4 11 11 8 12 12 7 14 14 4 13 13 102.8883 117.5993 109.6407 117.5149 119.5229 122.9622 119.382 120.0276 120.5904 123.6614 116.5711 119.7676 118.6811 121.1008 120.2182 123.1615 115.8106 121.0279 120.9563 120.7662 118.2775 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0 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 15 8 8 6 6 1 1 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 5 5 12 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 3 6 6 8 8 9 9 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 9 4 11 7 14 4 13 7 10 7 10 2 11 2 11 3 13 3 13 8 12 8 12 2 14 2 -180.0062 0.0006 180.0012 0.0003 -179.9993 180.0061 -0.0001 0.0008 -179.9992 -180.0001 -0.0001 -0.0012 179.9983 179.9997 -0.0009 179.9885 -0.0054 -0.0124 179.9937 0.0001 179.9999 -179.9999 -0.0001 -0.0007 179.9989 179.9995 -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|-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 0 0 0 116.077 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.607116 0.000000 1.397421 4.230451 0.000000 3.602405 2.417666 2.422978 0.000000 4.666711 2.795362 3.675444 1.390388 0.000000 4.256235 1.352033 2.878593 1.385571 2.378360 0.000000 5.947232 2.417685 4.827375 2.405141 1.390520 2.728768 0.000000 6.285425 1.351936 4.993943 2.728686 2.378416 2.297607 1.385624 0.000000 2.204529 3.735469 1.303401 1.452548 2.474997 2.471028 3.743754 4.180835 0.000000 4.730844 3.881915 4.016267 2.160283 1.086628 3.375985 2.143581 3.365803 2.715761 0.000000 3.995099 2.047989 2.612586 2.167369 3.383099 1.085722 3.812753 3.252401 2.731165 4.306193 0.000000 6.825790 3.390775 5.792608 3.395070 2.159157 3.812370 1.083920 2.155288 4.630451 2.481607 4.895713 0.000000 2.348201 4.602399 2.088955 2.188403 2.678796 3.441116 4.064774 4.801040 1.105629 2.454241 3.822550 4.766952 0.000000 7.355179 2.062295 6.044841 3.813003 3.374443 3.261562 2.153173 1.085065 5.264646 4.279690 4.104268 2.500382 5.876068 0.000000 0.972073 6.011727 1.855557 4.263900 5.447094 4.671484 6.660159 6.843183 2.976720 5.615845 4.190239 7.594117 3.291366 7.885317 0.000000 5.3190652 0.9057223 0.7739375 -9.93524 -9.93340 -9.92945 -9.92086 -1.03017 -0.88214 -0.81565 -0.75173 -0.71109 -0.60833 -0.58677 -0.53921 -0.49651 -0.47741 -0.44012 -0.42826 -0.40243 -0.38883 -0.38072 -0.36599 -0.36385 -0.33162 -0.28724 -0.26339 -0.24340 -0.21599 -0.20489 -0.08988 -0.06473 -0.00759 0.03282 0.07333 0.09593 0.10065 0.11968 0.13554 0.14403 0.16784 0.18781 0.20098 0.22418 0.23141 0.24954 0.28027 0.28785 0.29158 0.31751 0.32133 0.33784 0.35565 0.36451 0.37480 0.39502 0.40091 0.41359 0.42296 0.44364 0.44547 0.46934 0.47642 0.51850 0.53799 0.57929 0.59689 0.61987 0.62705 0.64629 0.65015 0.65551 0.66770 0.69497 0.77885 0.85522 0.87013 0.88646 0.92271 0.92940 0.95459 0.98228 1.03883 1.10410 1.16979 1.19921 1.28245 1.33921 1.42775 1.47459 1.61722 22.29227 22.47679 22.56772 22.61251 22.65548 22.74159 31.45417 31.52124 41.43740 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 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 -18.81800 -14.06333 -14.00201 -9.94525 -9.93706 -9.93524 -9.93340 -9.92945 -9.92086 -1.03017 -0.88214 -0.81565 -0.75173 -0.71109 -0.60833 -0.58677 -0.53921 -0.49651 -0.47741 -0.44012 -0.42826 -0.40243 -0.38883 -0.38072 -0.36599 -0.36385 -0.33162 -0.28724 -0.26339 -0.24340 -0.21599 -0.20489 -0.08988 -0.06473 -0.00759 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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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13245 0.85927 0.96359 0.92380 0.92728 1.15078 1.33380 0.20371 0.36437 0.53068 1.15979 0.83028 0.89514 0.73704 0.96241 1.15059 0.80894 -0.08808 0.24828 0.28312 1.16011 0.82989 0.92468 0.79567 0.78502 1.14146 0.86873 -0.01262 0.27145 0.28133 1.17428 0.81398 0.76296 0.34808 0.91701 0.94326 0.79127 -0.14108 -0.26288 0.21437 1.17436 0.81404 0.75869 0.51060 0.93854 0.94841 0.74456 0.03508 0.16029 0.23140 1.17435 0.81401 0.76443 0.53942 0.89764 0.96773 0.74559 0.16609 0.18600 0.19988 1.17435 0.81413 0.75809 0.48216 0.93738 0.94340 0.76167 0.02533 0.05024 0.23715 1.17439 0.81417 0.77058 0.47882 0.95212 0.90221 0.75046 0.14744 0.14066 0.21699 1.17435 0.81405 0.76862 0.51836 0.91226 0.91911 0.78243 0.06877 0.16114 0.21761 0.51885 0.23464 0.51828 0.19951 0.51776 0.24115 0.50749 0.26402 0.52148 0.22938 0.49311 0.13052 -0.8061 2.3433 -0.0006 2.4780 -42.9226 -51.2071 -54.5147 9.5576 0.0019 0.0006 6.6255 -1.6589 -4.9666 9.5576 0.0019 0.0006 -22.6528 14.8532 -0.0006 -9.7694 -13.9731 -0.0284 -2.1281 -2.4165 0.0004 -0.0103 -1072.0475 -305.2568 -55.3035 137.3695 0.0834 24.1009 -0.0075 0.0017 -0.0016 -279.0244 -254.7021 -66.0222 0.0283 -0.0030 -3.0888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.724030 0.000000 1.457847 4.283335 0.000000 3.673484 2.457644 2.424960 0.000000 4.754979 2.840969 3.701465 1.421387 0.000000 4.366432 1.360068 2.923325 1.427545 2.435779 0.000000 6.053624 2.447845 4.868559 2.444790 1.410466 2.773145 0.000000 6.416039 1.369906 5.057799 2.786108 2.429002 2.335119 1.413255 0.000000 2.269604 3.804002 1.317165 1.468294 2.496612 2.544531 3.785720 4.254398 0.000000 4.795127 3.937518 4.026641 2.186935 1.096550 3.438474 2.183117 3.431374 2.713583 0.000000 4.072744 2.093201 2.635342 2.188481 3.434431 1.095104 3.867985 3.314269 2.784373 4.355231 0.000000 6.941508 3.426413 5.844111 3.446508 2.186644 3.866698 1.094290 2.179784 4.679718 2.533756 4.961178 0.000000 2.409245 4.670541 2.106660 2.215199 2.704326 3.516334 4.110087 4.876346 1.103037 2.454896 3.874198 4.820411 0.000000 7.497588 2.093858 6.121499 3.881156 3.432962 3.307470 2.189563 1.095692 5.349340 4.355001 4.180537 2.528793 5.960765 0.000000 0.991996 6.141960 1.937658 4.348922 5.553048 4.790481 6.783353 6.988251 3.061931 5.698979 4.277927 7.727014 3.370693 8.042901 0.000000 5.1369583 0.8754017 0.7479429 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2108 LenP2D= 7875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.63D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -416.260744035214 -416.280278556109 -0.019534520896 -416.325205260003 -0.044926703893 -416.207495556805 0.117709703198 -416.345060933355 -0.137565376550 -416.354994823611 -0.009933890256 -416.355213766522 -0.000218942911 -416.355240255704 -0.000026489182 -416.355241264971 -0.000001009266 -416.355218532673 0.000022732297 -416.355218287029 0.000000245644 -416.355218600276 -0.000000313247 -416.355218602793 -0.000000002517 -416.355218609575 -0.000000006782 -416.355218610259 -0.000000000684 -416.355218610272 -0.000000000013 -416.355218610280 -0.000000000008 -416.355218610 17 4.150487705614e+02 -1.762461515990e+03 5.357539551185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780910. IVT= 51628 IEndB= 51628 NGot= 2818572288 MDV= 2804721030 LenX= 2804721030 LenY= 2804710185 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17158341e-01 9.21909067e-01 -2.40704103e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.024285127 0.015214926 0.000010479 0.000273777 -0.009045131 0.000029715 0.024946196 -0.014144936 0.000006132 -0.023285223 0.002286159 0.000061576 0.001218100 0.022692452 -0.000024942 0.009423335 -0.033170584 -0.000020008 0.003339568 0.013109402 0.000017658 0.019966122 -0.011808728 -0.000040390 0.005216868 0.019295102 -0.000052961 -0.004272911 0.005891978 0.000005840 -0.008082714 -0.002057828 0.000000480 0.005051595 0.004392704 0.000001641 -0.001067421 -0.000899576 0.000012165 0.008073618 -0.001134780 0.000002306 -0.016515784 -0.010621157 -0.000009691 0.033170584 0.011274819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -416.362986730177 -416.363003392300 -0.000016662123 -416.363003496586 -0.000000104286 -416.363003945214 -0.000000448628 -416.363004121191 -0.000000175976 -416.363004147245 -0.000000026054 -416.363004149682 -0.000000002437 -416.363004149883 -0.000000000201 -416.363004149917 -0.000000000034 -416.363004149917 0.000000000000 -416.363004150 10 4.144430694534e+02 -1.748450521252e+03 5.291576130491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780093. IVT= 51628 IEndB= 51628 NGot= 2818572288 MDV= 2804721030 LenX= 2804721030 LenY= 2804710185 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= 5253 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 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 -18.814244 -14.066346 -14.007559 -9.952636 -9.945303 -9.944165 -9.942406 -9.936820 -9.928200 -0.996163 -0.873201 -0.813204 -0.744813 -0.704656 -0.606201 -0.582074 -0.533643 -0.489941 -0.474155 -0.434593 -0.426084 -0.398221 -0.380336 -0.378660 -0.367115 -0.353301 -0.335455 -0.283657 -0.261818 -0.245885 -0.217098 -0.206880 -0.096734 -0.069102 -0.015884 0.009719 0.059832 0.082626 0.097408 0.112401 0.127141 0.137473 0.153743 0.182218 0.194576 0.217334 0.224265 0.248933 0.270041 0.280520 0.291038 0.312848 0.317595 0.327954 0.345105 0.362757 0.373029 0.391474 0.392860 0.398931 0.413087 0.430848 0.438633 0.459445 0.474135 0.500229 0.537545 0.575741 0.587853 0.595753 0.615026 0.623754 0.649689 0.652513 0.655548 0.684596 0.772587 0.846347 0.863279 0.880699 0.915561 0.927859 0.955280 0.978440 1.024806 1.098831 1.158989 1.191352 1.265146 1.329660 1.412523 1.465600 1.592242 22.288910 22.467598 22.554147 22.597238 22.631426 22.708993 31.446868 31.512479 41.424841 29.118269 22.048269 22.046564 15.953171 15.955968 15.954565 15.954720 15.955110 15.955254 2.495825 1.825466 2.142092 1.776095 1.738088 1.702283 1.541878 1.655766 1.605051 1.167664 1.634648 1.574333 1.484754 1.823441 1.203358 1.357898 1.450415 1.490374 1.513509 1.290630 2.075683 1.841582 1.888811 1.718010 1.582352 1.699577 2.587604 1.780128 1.793323 1.205771 1.324410 1.332265 1.324683 1.677457 1.199845 1.196476 1.357578 1.265972 1.351593 1.072517 1.298487 1.351752 2.146634 1.346123 2.064195 1.829472 1.394482 1.724091 2.279262 1.547095 2.202248 2.232215 2.321830 1.499362 2.106737 1.903006 2.504028 2.079289 2.663588 2.556879 2.278359 3.242180 2.137006 2.454613 2.348299 2.024399 2.269891 2.236390 3.165612 2.835619 2.911162 2.827580 2.395420 2.662624 2.691751 3.062960 2.703373 2.743875 2.755527 2.810838 3.094200 3.937167 3.578145 4.526652 57.411285 57.410027 57.401989 57.402571 57.390664 57.384269 80.065614 80.069137 105.852955 4.144430694534D+02 PT292.500S 2017-04-13T03:24:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C H H H H H H -0.389733 0.012475 -0.045722 0.438736 -0.315979 -0.455138 -0.183907 -0.347829 -0.336711 0.246514 0.282203 0.241087 0.228488 0.249138 0.376377 0.00000 -9.94416 -9.94241 -9.93682 -9.92820 -0.99616 -0.87320 -0.81320 -0.74481 -0.70466 -0.60620 -0.58207 -0.53364 -0.48994 -0.47416 -0.43459 -0.42608 -0.39822 -0.38034 -0.37866 -0.36712 -0.35330 -0.33546 -0.28366 -0.26182 -0.24589 -0.21710 -0.20688 -0.09673 -0.06910 -0.01588 0.00972 0.05983 0.08263 0.09741 0.11240 0.12714 0.13747 0.15374 0.18222 0.19458 0.21733 0.22427 0.24893 0.27004 0.28052 0.29104 0.31285 0.31760 0.32795 0.34510 0.36276 0.37303 0.39147 0.39286 0.39893 0.41309 0.43085 0.43863 0.45944 0.47414 0.50023 0.53755 0.57574 0.58785 0.59575 0.61503 0.62375 0.64969 0.65251 0.65555 0.68460 0.77259 0.84635 0.86328 0.88070 0.91556 0.92786 0.95528 0.97844 1.02481 1.09883 1.15899 1.19135 1.26515 1.32966 1.41252 1.46560 1.59224 22.28891 22.46760 22.55415 22.59724 22.63143 22.70899 31.44687 31.51248 41.42484 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 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 -18.81424 -14.06635 -14.00756 -9.95264 -9.94530 -9.94416 -9.94241 -9.93682 -9.92820 -0.99616 -0.87320 -0.81320 -0.74481 -0.70466 -0.60620 -0.58207 -0.53364 -0.48994 -0.47416 -0.43459 -0.42608 -0.39822 -0.38034 -0.37866 -0.36712 -0.35330 -0.33546 -0.28366 -0.26182 -0.24589 -0.21710 -0.20688 -0.09673 -0.06910 -0.01588 0.00972 0.05983 0.08263 0.09741 0.11240 0.12714 0.13747 0.15374 0.18222 0.19458 0.21733 0.22427 0.24893 0.27004 0.28052 0.29104 0.31285 0.31760 0.32795 0.34510 0.36276 0.37303 0.39147 0.39286 0.39893 0.41309 0.43085 0.43863 0.45944 0.47414 0.50023 0.53755 0.57574 0.58785 0.59575 0.61503 0.62375 0.64969 0.65251 0.65555 0.68460 0.77259 0.84635 0.86328 0.88070 0.91556 0.92786 0.95528 0.97844 1.02481 1.09883 1.15899 1.19135 1.26515 1.32966 1.41252 1.46560 1.59224 22.28891 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-0.06596 -0.18332 0.22634 -0.14502 0.00714 0.00667 0.03052 -0.00229 -0.03028 0.13330 0.16857 -0.05737 -0.09637 -0.01929 -0.00381 -0.00282 -0.00022 -0.00639 0.00478 0.01355 -0.00383 -0.05029 1 O 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13253 0.85924 0.96614 0.93490 0.90849 1.13279 1.33464 0.22477 0.37541 0.54331 1.15981 0.83029 0.89456 0.74743 0.95555 1.14511 0.80780 -0.07825 0.25401 0.28726 1.16025 0.82978 0.93123 0.82236 0.76151 1.12243 0.86286 0.00716 0.27399 0.28623 1.17437 0.81404 0.76038 0.39969 0.90088 0.92697 0.77951 -0.12950 -0.25264 0.22323 1.17442 0.81408 0.75865 0.53084 0.92628 0.93713 0.73735 0.03322 0.14822 0.23855 1.17441 0.81406 0.76419 0.55568 0.89002 0.95060 0.73937 0.15463 0.17806 0.20509 1.17440 0.81417 0.75799 0.50252 0.92712 0.93199 0.75406 0.02518 0.04810 0.24280 1.17445 0.81421 0.77029 0.49839 0.94242 0.88720 0.74474 0.13786 0.13350 0.22224 1.17439 0.81407 0.77157 0.52155 0.90262 0.92098 0.77188 0.05521 0.15402 0.21909 0.51404 0.24640 0.51344 0.21168 0.51329 0.25222 0.50675 0.25698 0.51567 0.23950 0.48360 0.14204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C H H H H H H -0.412206 -0.003565 -0.057800 0.403071 -0.298748 -0.426118 -0.178332 -0.325293 -0.305394 0.239560 0.274875 0.234491 0.236279 0.244822 0.374358 0.00000 -2.16086579e-01 9.28882986e-01 -8.73551163e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5492 2.3610 -0.0002 2.4240 -43.3575 -51.0134 -55.0218 9.6026 0.0014 0.0003 6.4401 -1.2158 -5.2242 9.6026 0.0014 0.0003 -19.2773 15.5031 0.0073 -10.7765 -14.6104 -0.0092 -2.2161 -2.4103 0.0031 -0.0030 -1106.6875 -313.8967 -56.3324 147.0258 0.0447 26.7340 -0.0030 0.0049 -0.0019 -287.9076 -265.4902 -68.0482 0.0095 0.0014 -2.6610 0 -416.3630041 7.42E-9 1.444E-4 4.788021,-0.9039286,-3.8840924,7.1392953,0.0010315,0.0002433 C01 [X(C6H6N2O1)] -0.2160866 0.928883 -0.0000874 @ -0.000437218 0.000222252 0.000001631 0.000139375 -0.000118253 0.000000050 0.000475605 -0.000072537 -0.000002092 0.000166209 0.000238212 0.000004983 -0.000267239 0.000003205 0.000000999 -0.000256487 0.000040700 0.000000215 0.000127376 0.000069201 -0.000000435 0.000005431 -0.000101985 -0.000000928 -0.000065529 -0.000366803 -0.000006500 0.000037988 0.000053482 -0.000000081 0.000069531 -0.000088561 -0.000000523 -0.000030016 0.000042713 -0.000000002 -0.000048455 0.000105148 0.000000564 0.000023463 -0.000039503 0.000000516 0.000059964 0.000012730 0.000001604 116.077 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000000694 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17107.inp" -scrdir="/scratch/" chk=000000694-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 (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| 0.000482 0.000145 0.001799 0.000686 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.026779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.4868289647 102 240 102 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.724030 0.000000 1.457848 4.283335 0.000000 3.673484 2.457644 2.424959 0.000000 4.754979 2.840969 3.701465 1.421387 0.000000 4.366431 1.360068 2.923324 1.427545 2.435779 0.000000 6.053624 2.447845 4.868559 2.444791 1.410466 2.773146 0.000000 6.416039 1.369906 5.057799 2.786109 2.429002 2.335119 1.413255 0.000000 2.269603 3.804002 1.317165 1.468294 2.496612 2.544531 3.785720 4.254398 0.000000 4.795127 3.937518 4.026641 2.186935 1.096550 3.438474 2.183118 3.431374 2.713583 0.000000 4.072744 2.093201 2.635341 2.188482 3.434431 1.095104 3.867985 3.314270 2.784374 4.355232 0.000000 6.941508 3.426413 5.844111 3.446508 2.186645 3.866698 1.094289 2.179783 4.679718 2.533756 4.961178 0.000000 2.409245 4.670541 2.106660 2.215199 2.704326 3.516334 4.110087 4.876347 1.103036 2.454896 3.874198 4.820411 0.000000 7.497588 2.093858 6.121499 3.881156 3.432962 3.307471 2.189563 1.095692 5.349340 4.355002 4.180537 2.528792 5.960766 0.000000 0.991997 6.141960 1.937659 4.348922 5.553048 4.790480 6.783353 6.988251 3.061931 5.698979 4.277927 7.727014 3.370693 8.042902 0.000000 C6H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,5,8,6,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ON2N2C3C3C3C3C3C3HHHHHH/rB:;s1;;s4;s2s4;s5;s2s7;s3s4;s5;s6;s7;s9;s8;s1;/rC:;;;;;;;;;;;;;;; 5.1369585 0.8754017 0.7479429 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= 2211 NPrTT= 11532 LenC2= 2108 LenP2D= 7875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.63D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -416.277021391204 -416.287650128379 -0.010628737175 -416.335364121980 -0.047713993602 -416.349646730371 -0.014282608390 -416.360747780550 -0.011101050179 -416.362840779084 -0.002092998535 -416.363005932623 -0.000165153539 -416.363016198582 -0.000010265959 -416.363017470940 -0.000001272358 -416.363005397320 0.000012073620 -416.363005285150 0.000000112170 -416.363005444267 -0.000000159117 -416.363005446152 -0.000000001885 -416.363005449038 -0.000000002886 -416.363005449324 -0.000000000286 -416.363005449332 -0.000000000008 -416.363005449338 -0.000000000006 -416.363005449 17 4.144430528526e+02 -1.748450470622e+03 5.291575833549e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14779853. IVT= 51388 IEndB= 51388 NGot= 2818572288 MDV= 2804721270 LenX= 2804721270 LenY= 2804710425 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14771262. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.67D-15 2.08D-09 XBig12= 4.72D+02 1.87D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.67D-15 2.08D-09 XBig12= 1.15D+02 1.95D+00. 45 vectors produced by pass 2 Test12= 4.67D-15 2.08D-09 XBig12= 6.73D-01 1.22D-01. 45 vectors produced by pass 3 Test12= 4.67D-15 2.08D-09 XBig12= 8.87D-04 4.96D-03. 35 vectors produced by pass 4 Test12= 4.67D-15 2.08D-09 XBig12= 9.74D-08 3.88D-05. 8 vectors produced by pass 5 Test12= 4.67D-15 2.08D-09 XBig12= 5.92D-12 3.58D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 2.08D-09 XBig12= 5.96D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.429 -6.716 79.306 0.000 -0.002 31.871 313.190 -22.691 172.533 0.001 -0.005 45.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT284.400S 2017-04-13T03:25:50.000+02:00 -18.81424 -14.06635 -14.00756 -9.95264 -9.94530 -9.94417 -9.94241 -9.93682 -9.92820 -0.99616 -0.87320 -0.81320 -0.74481 -0.70466 -0.60620 -0.58207 -0.53364 -0.48994 -0.47416 -0.43459 -0.42608 -0.39822 -0.38034 -0.37866 -0.36712 -0.35330 -0.33546 -0.28366 -0.26182 -0.24589 -0.21710 -0.20688 -0.09673 -0.06910 -0.01588 0.00972 0.05983 0.08263 0.09741 0.11240 0.12714 0.13747 0.15374 0.18222 0.19457 0.21733 0.22427 0.24892 0.27004 0.28052 0.29103 0.31284 0.31759 0.32795 0.34510 0.36276 0.37303 0.39147 0.39286 0.39893 0.41307 0.43085 0.43863 0.45944 0.47414 0.50023 0.53754 0.57574 0.58785 0.59576 0.61503 0.62375 0.64969 0.65251 0.65555 0.68460 0.77259 0.84635 0.86328 0.88070 0.91556 0.92786 0.95528 0.97844 1.02480 1.09882 1.15899 1.19135 1.26515 1.32966 1.41252 1.46560 1.59224 22.28891 22.46760 22.55415 22.59724 22.63143 22.70899 31.44687 31.51248 41.42484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C H H H H H H -0.412207 -0.003552 -0.057799 0.403086 -0.298756 -0.426128 -0.178326 -0.325303 -0.305402 0.239558 0.274876 0.234492 0.236280 0.244823 0.374358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.037849 -0.003552 -0.057799 0.403086 -0.059198 -0.151253 0.056166 -0.080481 -0.069122 0.00000 2.05782508e-01 9.31221413e-01 8.78974338e-05 1.46429340e+02 -6.71630163e+00 7.93058629e+01 1.39781339e-05 -1.88580447e-03 3.18708092e+01 -10.7189 -5.5853 -0.0005 0.0006 0.0008 8.8506 87.8715 141.6130 142.0037 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 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 87.8625 141.6067 142.0033 279.2965 360.4123 397.6968 419.4499 442.8966 509.0490 608.3286 653.0421 716.4997 813.1779 845.2403 912.7799 924.2959 939.0257 956.8744 987.5419 1001.7434 1027.9611 1118.2809 1198.3287 1215.1372 1228.9071 1310.0805 1333.5909 1387.6153 1412.9843 1458.6670 1540.2872 1584.0405 1588.0233 3058.0568 3128.9744 3138.7245 3149.5210 3168.6350 3566.1912 3.3172 5.2966 5.9340 3.5400 8.4769 3.2125 4.8562 1.1333 3.7603 7.8019 6.4278 1.8548 1.6370 5.2462 9.4530 1.3628 1.3749 1.6012 1.4024 3.6328 3.0659 1.5948 1.3605 1.5676 1.3323 7.9915 1.2683 1.5652 2.1734 2.4062 5.2572 5.8272 6.0426 1.0897 1.0886 1.0909 1.0925 1.1001 1.0675 0.0151 0.0626 0.0705 0.1627 0.6488 0.2994 0.5034 0.1310 0.5741 1.7011 1.6151 0.5610 0.6378 2.2083 4.6404 0.6860 0.7143 0.8638 0.8058 2.1479 1.9088 1.1751 1.1511 1.3637 1.1855 8.0812 1.3289 1.7756 2.5566 3.0165 7.3487 8.6148 8.9782 6.0043 6.2792 6.3318 6.3850 6.5074 7.9989 0.5164 0.0956 0.0185 0.0393 3.1507 1.5564 5.3873 181.0092 0.1991 4.4989 29.0812 41.5140 32.5465 44.8481 153.9919 4.5963 4.7008 21.2920 2.6112 5.5037 1.1547 7.6834 4.8058 88.1154 2.7137 0.0647 2.0824 15.9098 16.6697 26.9427 5.5087 1.4688 5.6804 15.9289 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