Gaussian 09 GINC-KIMIK2075 CBGUSER 000015628 EM64L-G09RevD.01 22-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 94.0483 0 1 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29241.inp" -scrdir="/scratch/" chk=000015628.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 000015628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 4 7 7 7 15 16 5 6 8 9 10 11 12 13 14 1.4243 1.3676 1.2265 1.3729 1.0144 1.0145 1.5211 1.5211 1.0972 1.0943 1.0954 1.0955 1.095 1.0939 1.096 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 A25 4 7 7 15 1 1 1 5 5 6 4 4 4 9 9 10 4 4 4 12 12 13 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 15 16 16 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 116.0106 121.3783 121.3952 117.2265 109.2173 109.2214 108.8983 111.8735 107.8605 109.7166 111.4299 110.3611 110.8839 108.6256 108.7314 106.6597 110.8347 112.5063 110.9012 107.1938 108.3455 106.8511 125.0163 110.6856 124.2982 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 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 7 7 7 4 4 15 15 16 16 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 8 2 3 1 2 1 2 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 178.6753 -58.684 61.1178 -29.9971 150.0051 -0.0517 179.9504 -179.9829 0.0192 -178.8176 -58.0448 59.9177 60.1427 -179.0845 -61.1221 -60.6085 60.1643 178.1268 -173.5844 66.4128 -53.1988 -52.5471 -172.5499 67.8385 67.1194 -52.8834 -172.495 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= 1830 NPrTT= 9219 LenC2= 1798 LenP2D= 6722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.59D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00464 0.00633 0.01894 0.02012 0.02031 0.03925 0.05129 0.05632 0.05669 0.05746 0.05778 0.06800 0.08113 0.14951 0.15882 0.15969 0.16000 0.16000 0.16017 0.16082 0.16332 0.17405 0.20011 0.22964 0.25053 0.26079 0.29953 0.31161 0.33963 0.34140 0.34198 0.34273 0.34301 0.34439 0.36556 0.40170 0.45277 0.45599 0.50874 0.51563 0.86503 RFO step: Lambda=-1.60996339D-07. 1 2 0.00090534 0.00000062 0.00000135 0.00000122 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 A22 A23 A24 A25 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 2.84200 2.65719 2.37668 2.60790 1.92157 1.91938 2.89289 2.90105 2.09021 2.08835 2.08519 2.08720 2.08961 2.08442 2.08759 2.02179 2.10255 2.07039 2.11022 1.83585 1.90471 1.86698 1.98986 1.94290 1.91758 1.91806 1.93416 1.93228 1.89395 1.89146 1.89290 1.92083 1.92935 1.92917 1.88754 1.89127 1.90474 2.18344 1.90659 2.19313 2.70262 -1.43879 0.63491 -0.03485 3.11283 -0.00155 -3.13702 3.13176 -0.00371 -3.11496 -1.02180 1.07936 1.08225 -3.10778 -1.00662 -1.09902 0.99414 3.09530 -3.11385 1.08540 -1.02540 -1.06722 3.13203 1.02122 1.12746 -0.95648 -3.06728 -0.00020 0.00004 0.00013 -0.00005 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00006 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00006 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00061 -0.00001 0.00030 -0.00004 -0.00003 0.00004 -0.00001 0.00026 0.00012 0.00007 0.00001 -0.00002 0.00002 0.00006 0.00004 0.00027 0.00001 -0.00026 0.00024 0.00004 0.00022 0.00009 -0.00001 -0.00011 -0.00021 -0.00014 0.00007 -0.00016 0.00004 0.00009 0.00011 0.00012 -0.00030 -0.00007 0.00017 0.00014 -0.00005 -0.00006 0.00007 -0.00002 -0.00051 -0.00037 -0.00044 -0.00026 0.00014 -0.00118 -0.00077 -0.00061 -0.00020 -0.00118 -0.00118 -0.00109 -0.00148 -0.00147 -0.00139 -0.00110 -0.00109 -0.00101 0.00071 0.00062 0.00092 0.00091 0.00082 0.00112 0.00059 0.00049 0.00079 -0.00034 0.00001 -0.00005 -0.00008 0.00000 -0.00002 0.00018 -0.00004 -0.00007 -0.00007 -0.00005 0.00001 -0.00013 -0.00007 -0.00001 0.00019 -0.00012 0.00004 0.00008 0.00022 -0.00012 0.00020 -0.00023 0.00007 -0.00011 0.00020 -0.00007 -0.00001 -0.00002 -0.00008 -0.00003 -0.00026 0.00010 0.00002 0.00013 -0.00003 0.00004 -0.00011 0.00020 -0.00009 -0.00008 -0.00030 -0.00038 0.00028 -0.00005 -0.00001 -0.00034 -0.00011 -0.00043 -0.00054 -0.00047 -0.00056 -0.00041 -0.00034 -0.00042 -0.00014 -0.00007 -0.00015 0.00013 0.00008 -0.00006 0.00018 0.00013 0.00000 0.00002 -0.00004 -0.00017 -0.00095 0.00000 0.00025 -0.00012 -0.00003 0.00001 0.00018 0.00021 0.00005 0.00000 -0.00004 -0.00001 -0.00011 0.00000 0.00002 0.00046 -0.00010 -0.00022 0.00032 0.00027 0.00010 0.00030 -0.00024 -0.00004 -0.00032 0.00005 0.00000 -0.00017 0.00003 0.00000 0.00009 -0.00014 -0.00020 -0.00005 0.00030 0.00011 0.00000 -0.00017 0.00028 -0.00011 -0.00059 -0.00067 -0.00082 0.00002 0.00010 -0.00119 -0.00111 -0.00071 -0.00063 -0.00172 -0.00165 -0.00165 -0.00188 -0.00181 -0.00181 -0.00123 -0.00116 -0.00116 0.00084 0.00069 0.00086 0.00110 0.00095 0.00111 0.00060 0.00045 0.00062 2.84106 2.65719 2.37693 2.60778 1.92154 1.91939 2.89307 2.90126 2.09026 2.08835 2.08515 2.08720 2.08950 2.08442 2.08761 2.02225 2.10245 2.07017 2.11054 1.83612 1.90481 1.86728 1.98962 1.94286 1.91726 1.91811 1.93416 1.93212 1.89397 1.89146 1.89299 1.92069 1.92915 1.92912 1.88784 1.89138 1.90474 2.18327 1.90687 2.19302 2.70203 -1.43946 0.63409 -0.03483 3.11293 -0.00274 -3.13813 3.13104 -0.00434 -3.11667 -1.02345 1.07771 1.08037 -3.10959 -1.00843 -1.10025 0.99298 3.09414 -3.11300 1.08610 -1.02454 -1.06612 3.13298 1.02234 1.12806 -0.95603 -3.06666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000035 0.002835 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.324142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 4 7 7 7 15 16 5 6 8 9 10 11 12 13 14 1.5039 1.4061 1.2577 1.38 1.0169 1.0157 1.5309 1.5352 1.1061 1.1051 1.1034 1.1045 1.1058 1.103 1.1047 -DE/DX = -0.0002|-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|-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 A19 A20 A21 A22 A23 A24 A25 4 7 7 15 1 1 1 5 5 6 4 4 4 9 9 10 4 4 4 12 12 13 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 15 16 16 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 115.84 120.467 118.6247 120.9066 105.1866 109.132 106.9699 114.0108 111.3199 109.8691 109.8966 110.8191 110.7116 108.5151 108.3725 108.4552 110.0555 110.5437 110.5331 108.1483 108.3619 109.1337 125.102 109.2398 125.6572 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 7 4 4 15 15 16 16 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 8 2 3 1 2 1 2 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 154.849 -82.4369 36.3779 -1.9965 178.352 -0.089 -179.7381 179.4365 -0.2126 -178.4739 -58.5449 61.8427 62.0085 -178.0625 -57.6749 -62.969 56.96 177.3476 -178.4103 62.1889 -58.7513 -61.1473 179.452 58.5118 64.5985 -54.8023 -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 0 94.0483 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.302007 0.000000 2.254258 2.299318 0.000000 1.424275 2.772775 3.503174 0.000000 2.401747 4.238285 4.609731 1.521073 0.000000 2.401850 3.072263 3.807128 1.521124 2.520216 0.000000 1.367560 1.226450 1.372947 2.367937 3.671120 2.848342 0.000000 2.060249 2.613852 3.970288 1.097178 2.131000 2.154928 2.648962 0.000000 3.360984 4.892148 5.555752 2.174244 1.094263 2.790452 4.518744 2.485920 0.000000 2.650097 4.534103 4.842942 2.161686 1.095361 3.470092 3.942223 2.467751 1.778443 0.000000 2.672602 4.756819 4.639657 2.168398 1.095546 2.790484 3.974441 3.054337 1.779772 1.757297 0.000000 3.354657 3.955830 4.899138 2.167450 2.723951 1.095048 3.886083 2.548346 2.544018 3.745049 3.063867 0.000000 2.746704 2.518097 3.593669 2.187309 3.482170 1.093902 2.641167 2.482836 3.765894 4.321911 3.824762 1.761801 0.000000 2.622314 3.627774 3.707504 2.168986 2.845166 1.095978 3.110046 3.069320 3.243668 3.825228 2.676444 1.776452 1.758656 0.000000 2.419765 3.201728 1.014377 3.746945 4.572881 4.113154 2.089078 4.401514 5.588930 4.759935 4.390422 5.193792 4.127249 3.798066 0.000000 3.207598 2.596732 1.014527 4.375176 5.574745 4.526169 2.089370 4.732142 6.484141 5.818183 5.629741 5.601857 4.107292 4.438950 1.732018 0.000000 4.9178495 1.7229461 1.5504644 -9.88435 -9.87875 -1.02501 -0.93869 -0.83559 -0.71916 -0.62730 -0.59364 -0.52066 -0.49220 -0.46939 -0.42616 -0.40706 -0.38039 -0.35837 -0.35246 -0.34327 -0.32074 -0.31421 -0.28405 -0.24072 -0.23255 -0.22205 0.00169 0.05815 0.09756 0.10186 0.11883 0.11967 0.12919 0.15092 0.16726 0.17482 0.18626 0.20328 0.21051 0.22395 0.25768 0.26782 0.27618 0.28073 0.30168 0.32889 0.33150 0.33283 0.36574 0.38378 0.40652 0.44945 0.47287 0.48630 0.51374 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0.18233 0.17657 0.20433 0.03397 -0.68202 0.24549 -0.09034 -0.42538 -0.09695 0.07269 -0.22389 -0.40977 0.01948 -0.59067 -0.50196 -0.37579 0.03795 -0.06336 -0.06486 0.55299 -0.22991 0.25765 1.77334 0.72328 0.96170 -0.04356 0.71870 -0.52903 -1.48993 -0.02669 -0.54041 0.05839 0.04631 0.21886 -0.38893 -0.31242 -0.20138 -0.33556 -0.16353 0.84246 -0.22219 -0.02881 -0.03321 -0.00599 0.00016 0.02621 -0.01694 0.00369 -0.02029 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13223 0.85947 0.94037 0.86608 0.98302 1.18498 1.31340 0.12977 0.38587 0.47483 1.13245 0.85926 0.97016 0.83509 1.26898 1.05957 1.08349 0.43273 0.27089 0.34967 1.15907 0.83138 0.82469 0.70200 0.99737 1.05461 1.10883 0.22408 0.30578 0.40763 1.17438 0.81418 0.75006 0.48823 0.76742 0.84717 0.95789 -0.00481 0.04650 0.11796 1.17420 0.81429 0.72763 0.68085 0.88631 0.91133 0.93533 0.15324 0.18762 0.23027 1.17419 0.81431 0.72698 0.67796 0.93949 0.90964 0.89079 0.24212 0.18909 0.15724 1.17446 0.81434 0.80316 0.11159 0.83000 0.84311 0.82397 0.10567 0.10134 0.11999 0.51914 0.25197 0.51215 0.27479 0.51313 0.25287 0.51263 0.26909 0.51283 0.26797 0.51268 0.22319 0.51190 0.27182 0.49115 0.18111 0.48973 0.17464 -0.4125 1.6117 -2.2713 2.8154 -35.0781 -44.0424 -42.7207 5.5435 -5.8091 -0.1239 5.5356 -3.4286 -2.1069 5.5435 -5.8091 -0.1239 32.6553 5.2616 4.7048 3.6220 8.5767 -9.3002 4.7501 5.4455 -3.7977 -1.2718 -631.1367 -218.6610 -138.3743 22.0640 -32.5380 6.9196 -8.4220 1.6332 -7.7690 -156.7650 -141.7671 -56.6479 -6.6644 -9.2944 4.6487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.364909 0.000000 2.271689 2.347301 0.000000 1.503924 2.803989 3.658930 0.000000 2.410711 4.206388 4.640741 1.530852 0.000000 2.476270 3.306865 4.327031 1.535170 2.571540 0.000000 1.406123 1.257683 1.380040 2.466251 3.675396 3.175858 0.000000 2.110987 2.446485 3.876050 1.106093 2.190481 2.175873 2.552786 0.000000 3.390570 4.869550 5.634623 2.171694 1.105105 2.843866 4.552021 2.549551 0.000000 2.641313 4.386232 4.619325 2.182159 1.103435 3.523086 3.795593 2.524496 1.792565 0.000000 2.668338 4.799517 4.817435 2.181605 1.104501 2.822649 4.062251 3.107257 1.791821 1.791399 0.000000 3.441420 4.096094 5.373556 2.178019 2.840844 1.105775 4.149531 2.545495 2.666534 3.850930 3.188762 0.000000 2.747583 2.787590 4.080439 2.182172 3.519770 1.103028 2.938397 2.488363 3.843807 4.348964 3.828821 1.788639 0.000000 2.720090 4.007024 4.496353 2.183298 2.827426 1.104704 3.595244 3.095509 3.205565 3.827744 2.629089 1.792410 1.798845 0.000000 2.401728 3.242548 1.016852 3.902824 4.610149 4.611732 2.088435 4.329782 5.678311 4.536700 4.585166 5.681461 4.551715 4.573949 0.000000 3.217648 2.603043 1.015693 4.510327 5.583511 5.095384 2.068615 4.575932 6.541780 5.535393 5.815538 6.119955 4.678788 5.324762 1.768222 0.000000 4.6841088 1.6407625 1.4239298 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= 88 88 88 88 88 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 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= 1830 NPrTT= 9219 LenC2= 1795 LenP2D= 6673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.12D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.354075387871 -362.323771551843 0.030303836028 -362.510221597032 -0.186450045189 -362.501749142866 0.008472454166 -362.557260608035 -0.055511465169 -362.591480710707 -0.034220102673 -362.591822163260 -0.000341452552 -362.591887301196 -0.000065137936 -362.591894855720 -0.000007554525 -362.591992846151 -0.000097990431 -362.591992773065 0.000000073086 -362.591992931090 -0.000000158025 -362.591992951403 -0.000000020313 -362.591992955013 -0.000000003610 -362.591992955074 -0.000000000061 -362.591992955087 -0.000000000013 -362.591992955084 0.000000000003 -362.591992955 17 3.613674358205e+02 -1.499174354449e+03 4.500807521759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623968. IVT= 42870 IEndB= 42870 NGot= 402653184 MDV= 394940829 LenX= 394940829 LenY= 394932644 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62281252e-01 6.34094741e-01 -8.93598754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002831641 0.038433890 -0.010799808 0.008106438 -0.039796952 0.023979531 0.006781960 0.012146841 -0.009427025 -0.029496327 -0.022848717 0.008373882 0.004354117 0.011026683 -0.000631581 -0.001609608 -0.008881528 -0.006244566 0.018769132 0.018065119 -0.013851975 0.002408633 -0.005304435 0.005907892 -0.003108095 -0.004664066 0.001035959 -0.000541430 0.003571941 0.005588269 -0.001204727 0.001606426 -0.006750924 -0.005583847 -0.002451707 0.000135501 0.004723970 -0.003557530 0.003274576 -0.002330848 0.004714045 -0.005557926 -0.004411660 0.002142860 -0.000618527 0.000310652 -0.004202872 0.005586722 0.039796952 0.012173202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.603842636207 -362.603859671503 -0.000017035296 -362.603858968625 0.000000702878 -362.603859871665 -0.000000903040 -362.603859879916 -0.000000008251 -362.603859890231 -0.000000010315 -362.603859890682 -0.000000000451 -362.603859890693 -0.000000000010 -362.603859890692 0.000000000001 -362.603859891 9 3.608978243005e+02 -1.483393294061e+03 4.425838817915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 402653184 MDV= 394940829 LenX= 394940829 LenY= 394932644 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= 3916 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 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 -18.788488 -18.738003 -14.022436 -10.042343 -9.956800 -9.888473 -9.884209 -0.995935 -0.916098 -0.832511 -0.712072 -0.623224 -0.577233 -0.514920 -0.493937 -0.460555 -0.407794 -0.396194 -0.381467 -0.360624 -0.346261 -0.341937 -0.317907 -0.311542 -0.285505 -0.239914 -0.231392 -0.220609 0.000547 0.047209 0.084956 0.094570 0.114719 0.117025 0.122409 0.150040 0.152122 0.170762 0.181026 0.191929 0.195573 0.213245 0.244897 0.263195 0.270303 0.282320 0.292368 0.301857 0.330317 0.363179 0.366752 0.371704 0.383172 0.428664 0.452597 0.476853 0.507758 0.520290 0.584826 0.632910 0.723335 0.768126 0.813957 0.827390 0.845223 0.845631 0.918707 0.923867 0.966232 0.972645 1.039323 1.057666 1.090533 1.117464 1.125314 1.147698 1.241342 1.265775 1.364696 1.652484 1.722358 22.345427 22.481091 22.627835 22.632712 31.443449 41.519200 41.537573 29.116420 29.117889 22.046233 15.960779 15.961241 15.956261 15.956348 2.415810 2.764291 2.072993 1.542705 1.365538 1.755703 1.622356 1.394717 1.560792 1.358880 1.307053 1.998984 1.451616 1.408315 1.048767 1.587376 1.233858 1.745048 2.304755 1.957128 2.437056 2.422917 1.833076 1.793566 1.238023 1.293765 1.123859 1.264434 1.858288 0.955097 1.195393 1.080114 1.075039 1.258208 1.254565 1.699192 1.382996 1.553089 1.673386 1.671687 1.587424 0.973764 1.519982 1.989501 1.997026 1.564371 2.567407 2.559384 2.469277 3.104212 2.107759 2.587297 2.157709 2.740379 2.456341 2.728100 2.807862 2.878595 2.829306 2.972508 3.081889 3.025004 2.995821 2.722738 2.614045 2.648923 2.615144 2.574910 2.892584 2.758221 2.805477 3.346596 5.108082 5.176377 57.395972 57.414093 57.372901 57.397376 80.074409 105.847275 105.847611 3.608978243005D+02 PT326.600S 2017-04-22T00:44:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.270012 -0.262292 -0.615421 0.041010 -0.701066 -0.721818 0.272389 0.228895 0.213058 0.234001 0.218282 0.219200 0.264121 0.216281 0.327739 0.335632 0.00000 -9.88847 -9.88421 -0.99593 -0.91610 -0.83251 -0.71207 -0.62322 -0.57723 -0.51492 -0.49394 -0.46055 -0.40779 -0.39619 -0.38147 -0.36062 -0.34626 -0.34194 -0.31791 -0.31154 -0.28551 -0.23991 -0.23139 -0.22061 0.00055 0.04721 0.08496 0.09457 0.11472 0.11703 0.12241 0.15004 0.15212 0.17076 0.18103 0.19193 0.19557 0.21325 0.24490 0.26320 0.27030 0.28232 0.29237 0.30186 0.33032 0.36318 0.36675 0.37170 0.38317 0.42866 0.45260 0.47685 0.50776 0.52029 0.58483 0.63291 0.72334 0.76813 0.81396 0.82739 0.84522 0.84563 0.91871 0.92387 0.96623 0.97264 1.03932 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0.14960 -0.46590 0.34712 -0.51578 -0.06698 0.00214 -0.10322 0.60914 -0.43657 -0.04475 -1.39972 0.43701 1.39262 1.01428 0.20797 0.01400 -1.26145 0.35879 -0.95981 0.00196 -0.17062 0.09603 0.03815 0.05793 -0.53452 -0.13736 -0.28979 0.93954 -0.26128 -0.03778 -0.03098 -0.01563 -0.00314 -0.01591 -0.01741 -0.00297 -0.02412 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13239 0.85933 0.94842 0.89579 0.96657 1.19624 1.25509 0.16983 0.42173 0.46407 1.13252 0.85921 0.97290 0.84903 1.27910 1.04477 1.06074 0.45089 0.28466 0.35848 1.15907 0.83139 0.82260 0.71076 0.97388 1.04109 1.14176 0.20047 0.29191 0.44743 1.17452 0.81412 0.75163 0.52815 0.74456 0.84406 0.93103 0.00661 0.03917 0.12439 1.17423 0.81432 0.72694 0.68784 0.88664 0.89924 0.93038 0.15770 0.17634 0.23036 1.17424 0.81435 0.72760 0.67936 0.92946 0.89351 0.89359 0.22708 0.16803 0.17036 1.17457 0.81443 0.80430 0.13108 0.81545 0.83868 0.79881 0.09725 0.09307 0.13433 0.51284 0.25144 0.50806 0.28478 0.50942 0.25909 0.50879 0.27073 0.50808 0.28248 0.50840 0.23875 0.50844 0.27584 0.48793 0.17875 0.48842 0.17391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.309470 -0.292292 -0.620336 0.041771 -0.683992 -0.677558 0.298024 0.235717 0.207163 0.231492 0.220479 0.209438 0.252851 0.215725 0.333321 0.337665 0.00000 -1.35288444e-01 7.74156891e-01 -5.41650281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3439 1.9677 -1.3767 2.4260 -34.0703 -42.9837 -43.5789 6.9203 -4.1388 0.3553 6.1407 -2.7727 -3.3679 6.9203 -4.1388 0.3553 36.8383 8.5471 12.8796 5.2727 13.6654 -2.2564 1.5834 4.4137 -0.9276 -1.0037 -655.1417 -247.3900 -129.3892 14.6784 -29.4586 -12.6384 -12.6285 -8.7412 -8.9100 -164.0307 -154.0563 -61.4492 -9.7742 -16.6628 -5.3890 0 -362.6038599 4.832E-9 6.976E-5 4.5654536,-2.0614715,-2.503982,5.1450755,-3.0770897,0.2641203 C01 [X(C4H9N1O2)] -0.1352884 0.7741569 -0.5416503 @ -0.000204670 -0.000146727 0.000083717 0.000016963 -0.000115080 0.000052359 0.000022979 0.000001883 0.000003483 0.000221289 0.000161011 -0.000044042 -0.000050331 0.000019942 0.000018095 -0.000035980 -0.000086820 -0.000032014 0.000052213 0.000182257 -0.000115694 -0.000005072 -0.000020288 -0.000007235 -0.000005891 -0.000001178 -0.000004011 0.000000619 -0.000027299 0.000005149 0.000010819 -0.000009807 0.000007443 0.000008864 0.000039733 -0.000002024 0.000000925 0.000030428 0.000001415 0.000002305 0.000011688 -0.000001221 -0.000029836 -0.000025220 0.000003452 -0.000005195 -0.000014522 0.000031129 94.0483 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000015628 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2807.inp" -scrdir="/scratch/" chk=000015628-Freq.chk nprocshared=4 mem=7GB #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 000015628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 1 1 1 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| 0.000330 0.000082 0.017421 0.005165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 317.3077179095 88 204 88 28 28 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 94.0483 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.364909 0.000000 2.271689 2.347301 0.000000 1.503925 2.803990 3.658930 0.000000 2.410712 4.206389 4.640741 1.530852 0.000000 2.476270 3.306866 4.327031 1.535170 2.571540 0.000000 1.406123 1.257682 1.380040 2.466252 3.675396 3.175859 0.000000 2.110988 2.446486 3.876050 1.106093 2.190482 2.175873 2.552786 0.000000 3.390570 4.869550 5.634622 2.171693 1.105105 2.843866 4.552021 2.549551 0.000000 2.641314 4.386232 4.619325 2.182159 1.103435 3.523087 3.795594 2.524496 1.792565 0.000000 2.668338 4.799517 4.817435 2.181605 1.104501 2.822649 4.062251 3.107257 1.791821 1.791400 0.000000 3.441420 4.096095 5.373557 2.178019 2.840845 1.105775 4.149532 2.545495 2.666534 3.850930 3.188761 0.000000 2.747583 2.787590 4.080439 2.182172 3.519771 1.103029 2.938397 2.488363 3.843807 4.348964 3.828821 1.788639 0.000000 2.720090 4.007024 4.496353 2.183298 2.827427 1.104704 3.595244 3.095509 3.205565 3.827745 2.629089 1.792410 1.798845 0.000000 2.401728 3.242548 1.016852 3.902825 4.610149 4.611732 2.088435 4.329782 5.678311 4.536701 4.585166 5.681461 4.551715 4.573949 0.000000 3.217648 2.603042 1.015693 4.510327 5.583511 5.095384 2.068614 4.575932 6.541780 5.535392 5.815537 6.119955 4.678788 5.324761 1.768221 0.000000 C4H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:5,6,4,7,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;;; 4.6841087 1.6407621 1.4239295 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= 1830 NPrTT= 9219 LenC2= 1795 LenP2D= 6673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.12D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.370811547562 -362.311672320122 0.059139227440 -362.508275376997 -0.196603056875 -362.508546041814 -0.000270664817 -362.571364429108 -0.062818387294 -362.603113731221 -0.031749302113 -362.603744466882 -0.000630735661 -362.603846891426 -0.000102424544 -362.603855645734 -0.000008754308 -362.603859188581 -0.000003542847 -362.603858852283 0.000000336298 -362.603859327675 -0.000000475392 -362.603859327811 -0.000000000136 -362.603859336104 -0.000000008293 -362.603859336356 -0.000000000252 -362.603859336379 -0.000000000023 -362.603859336380 -0.000000000001 -362.603859336 17 3.608977443990e+02 -1.483393127603e+03 4.425838059580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8616920. 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= 3916 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= 3.29D-15 1.96D-09 XBig12= 6.34D+01 3.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 3.29D+01 1.69D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 1.94D-01 9.04D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 4.09D-05 7.45D-04. 23 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 3.89D-09 1.12D-05. 2 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 2.49D-13 6.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 217 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.460 -1.482 54.942 1.708 -4.885 46.256 100.344 -1.302 95.793 2.066 -21.754 76.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.100S 2017-04-22T00:45:45.000+02:00 -18.78850 -18.73800 -14.02244 -10.04234 -9.95680 -9.88847 -9.88422 -0.99594 -0.91610 -0.83251 -0.71207 -0.62322 -0.57723 -0.51492 -0.49394 -0.46056 -0.40780 -0.39620 -0.38147 -0.36062 -0.34626 -0.34194 -0.31791 -0.31154 -0.28551 -0.23991 -0.23139 -0.22061 0.00055 0.04721 0.08496 0.09457 0.11472 0.11703 0.12241 0.15004 0.15211 0.17076 0.18103 0.19193 0.19558 0.21325 0.24491 0.26320 0.27031 0.28232 0.29237 0.30189 0.33032 0.36318 0.36675 0.37170 0.38318 0.42865 0.45260 0.47684 0.50776 0.52031 0.58481 0.63289 0.72335 0.76812 0.81396 0.82737 0.84523 0.84563 0.91871 0.92386 0.96624 0.97265 1.03932 1.05767 1.09054 1.11747 1.12531 1.14769 1.24136 1.26579 1.36470 1.65250 1.72237 22.34542 22.48109 22.62783 22.63271 31.44345 41.51919 41.53758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.309472 -0.292302 -0.620368 0.041716 -0.683805 -0.677689 0.298082 0.235701 0.207127 0.231447 0.220447 0.209479 0.252873 0.215767 0.333328 0.337668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.309472 -0.292302 0.050628 0.277417 -0.024784 0.000430 0.298082 0.00000 -6.59651053e-02 -7.74314438e-01 5.54012017e-01 7.14604805e+01 -1.48217749e+00 5.49419398e+01 1.70807709e+00 -4.88466965e+00 4.62560242e+01 -3.5024 -0.0012 -0.0001 0.0003 7.5878 9.6942 58.3070 97.7260 181.9823 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 57.9931 97.7110 181.9797 194.0317 242.9356 305.9433 380.9824 424.8607 465.9273 484.3803 518.1840 608.6051 705.0417 755.9361 881.5505 925.7891 940.4722 970.9575 1053.8177 1106.9680 1158.6811 1182.0482 1289.2534 1336.5706 1350.5298 1376.6611 1394.5559 1457.1374 1464.5814 1473.5163 1487.0121 1585.0555 1678.2477 2986.6728 2991.7918 3025.2195 3081.9488 3092.4489 3096.9182 3102.4109 3558.5801 3717.8820 4.0649 4.0870 2.4931 1.0775 1.2048 2.4812 3.5910 2.6690 2.4193 1.1823 1.0531 5.1813 11.2636 3.2408 2.6478 1.2388 1.3463 5.4741 1.9649 1.7788 2.0429 1.9547 1.7915 1.5614 1.8252 1.2627 1.2390 1.0539 1.0476 1.0502 1.0481 1.2266 6.9635 1.0354 1.0357 1.0865 1.0992 1.0988 1.1006 1.1006 1.0444 1.1058 0.0081 0.0230 0.0486 0.0239 0.0419 0.1368 0.3071 0.2839 0.3094 0.1634 0.1666 1.1307 3.2988 1.0911 1.2124 0.6256 0.7016 3.0407 1.2856 1.2843 1.6159 1.6092 1.7544 1.6435 1.9614 1.4100 1.4197 1.3184 1.3239 1.3434 1.3654 1.8157 11.5555 5.4419 5.4621 5.8587 6.1515 6.1910 6.2192 6.2412 7.7920 9.0059 4.3982 6.6391 9.7696 1.2306 1.9552 1.7781 8.1205 6.1442 1.4363 311.6818 18.3971 1.1032 31.8417 4.8593 6.4465 2.8698 0.9333 145.5028 9.6291 101.2593 13.7355 35.3674 283.1384 31.2755 107.5110 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