Gaussian 09 GINC-KIMIK2103 CBGUSER 000148175 EM64L-G09RevD.01 23-Jul-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 138.1024 0 1 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15684.inp" -scrdir="/scratch/" chk=000148175.chk nprocshared=8 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 000148175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 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 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 3 4 7 11 4 5 12 6 13 7 9 8 14 8 15 10 16 11 17 18 1.4357 1.4354 1.3552 1.3507 1.5216 1.5074 1.0854 1.4717 1.0842 1.4066 1.3986 1.3435 1.0863 1.472 1.0844 1.3911 1.0872 1.3832 1.084 1.0849 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 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 A26 A27 A28 A29 A30 A31 A32 7 1 1 4 4 5 1 1 3 3 6 3 3 7 4 4 8 2 2 5 6 6 7 5 5 10 9 9 11 2 2 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 12 5 12 12 6 13 6 13 13 7 9 9 8 14 14 5 8 8 7 15 15 10 16 16 11 17 17 10 18 18 116.7624 117.5954 116.7124 117.1638 116.5254 117.4628 122.7073 116.726 116.1369 117.2825 114.3258 121.0459 122.46 116.4936 124.6 116.8665 118.5334 124.1129 115.9899 119.8952 120.8184 120.9155 118.2635 120.635 120.0248 119.3401 117.9703 120.946 121.0836 124.025 115.1739 120.801 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|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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 11 11 7 7 5 5 12 12 1 1 4 4 12 12 1 1 3 3 13 13 3 3 9 9 3 3 7 7 4 4 14 14 2 2 5 5 5 5 16 16 9 9 17 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 7 7 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 5 8 10 18 6 13 6 13 7 9 7 9 7 9 8 14 8 14 8 14 2 8 2 8 10 16 10 16 7 15 7 15 6 15 6 15 11 17 11 17 2 18 2 18 0.1928 -179.3053 0.0555 179.967 -6.7243 -147.0202 139.9381 -0.3578 71.6811 -108.5638 5.5167 -174.7282 -140.8296 38.9255 -63.309 116.8055 3.9685 -175.917 145.4274 -34.4582 179.4493 -1.0711 -0.3198 179.1598 -179.5608 0.3119 0.2047 -179.9225 0.5679 179.9666 -179.5484 -0.1496 177.3622 -2.0522 -2.1585 178.4271 0.0138 179.9235 -179.8598 0.0499 -0.1554 179.9378 179.935 0.0283 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|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-06 106 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3120 LenP2D= 11601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.31D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01026 0.01343 0.01631 0.01767 0.01890 0.02067 0.02158 0.02203 0.02239 0.02248 0.02306 0.02400 0.02779 0.03090 0.12670 0.14157 0.15828 0.15976 0.15995 0.16001 0.16019 0.17030 0.17402 0.21240 0.22178 0.23479 0.23917 0.25197 0.26014 0.27555 0.30144 0.31383 0.33619 0.35153 0.35235 0.35386 0.35412 0.35480 0.35493 0.35703 0.36250 0.40710 0.44293 0.46516 0.48633 0.53635 0.54018 0.58710 RFO step: Lambda=-2.65516876D-06. 1 2 3 0.00188972 0.00000274 0.00000000 0.00000265 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A26 A27 A28 A29 A30 A31 A32 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.87660 2.89167 2.59979 2.57325 2.86853 2.80392 2.07456 2.80294 2.07148 2.71032 2.66884 2.58867 2.06986 2.77026 2.06907 2.66742 2.07176 2.67681 2.06760 2.07123 2.05444 2.03157 1.96382 2.06446 2.08160 2.04241 2.02881 1.96009 2.06033 2.07356 2.05722 2.08766 2.13074 2.06476 2.11264 2.06225 2.10822 2.13832 2.04268 2.09984 2.13079 2.12705 2.02358 2.08266 2.09651 2.10378 2.06879 2.11641 2.09795 2.15617 2.02110 2.10588 -0.01443 3.05368 -0.02235 3.12726 0.00513 -2.67964 2.67984 -0.00494 1.09138 -2.05848 -0.11294 3.02038 -2.79808 0.33524 -1.08553 2.04333 0.10567 -3.04866 2.79475 -0.35958 -3.10065 0.11676 0.04890 -3.01687 3.10309 -0.01533 -0.04666 3.11810 -0.10847 3.09955 3.04619 -0.02897 -3.07482 0.00404 -0.00500 3.07386 0.01307 -3.12015 3.13139 -0.00183 0.02316 -3.12682 -3.12672 0.00649 -0.00053 0.00014 0.00003 0.00002 0.00032 -0.00005 0.00003 -0.00036 -0.00006 0.00004 0.00014 0.00009 0.00011 0.00005 -0.00005 0.00003 0.00001 0.00002 0.00001 0.00003 0.00009 0.00000 -0.00009 -0.00016 -0.00008 0.00018 0.00012 -0.00004 0.00002 -0.00013 0.00014 0.00014 -0.00006 -0.00008 0.00016 0.00000 -0.00016 -0.00001 0.00007 -0.00006 -0.00009 -0.00006 0.00015 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00009 -0.00001 0.00000 -0.00010 0.00001 0.00002 -0.00005 -0.00005 0.00010 0.00011 0.00023 0.00025 -0.00008 -0.00005 -0.00005 -0.00003 0.00005 0.00000 0.00005 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00006 0.00000 -0.00019 0.00113 -0.00019 -0.00029 0.00117 -0.00030 -0.00015 -0.00072 -0.00036 -0.00015 -0.00004 -0.00020 0.00002 0.00008 -0.00013 -0.00038 -0.00005 -0.00024 -0.00013 -0.00010 -0.00018 -0.00043 -0.00067 -0.00004 -0.00064 0.00093 -0.00049 -0.00053 -0.00057 0.00015 0.00097 0.00010 0.00009 -0.00018 0.00069 -0.00005 -0.00062 0.00017 -0.00016 -0.00008 -0.00025 -0.00029 0.00055 0.00005 0.00005 -0.00010 -0.00001 -0.00005 0.00006 0.00014 -0.00009 -0.00004 -0.00011 -0.00128 -0.00018 -0.00157 0.00015 -0.00138 0.00098 -0.00056 -0.00111 -0.00061 -0.00123 -0.00073 -0.00162 -0.00112 0.00131 0.00267 0.00031 0.00167 0.00162 0.00298 0.00068 0.00189 0.00020 0.00141 -0.00051 -0.00043 -0.00002 0.00006 0.00033 -0.00001 -0.00108 -0.00142 -0.00037 -0.00008 -0.00151 -0.00121 -0.00024 -0.00077 -0.00031 -0.00085 0.00036 0.00181 0.00088 0.00234 -0.00195 0.00051 0.00014 0.00014 0.00099 -0.00003 0.00013 -0.00087 -0.00007 0.00009 0.00034 0.00022 0.00030 -0.00004 -0.00011 0.00022 0.00003 0.00009 0.00009 0.00011 0.00044 0.00044 0.00131 -0.00066 -0.00177 0.00077 0.00064 -0.00015 -0.00012 -0.00110 0.00100 0.00067 -0.00029 -0.00038 0.00069 0.00009 -0.00077 -0.00006 0.00052 -0.00026 -0.00040 -0.00034 0.00066 0.00028 -0.00017 -0.00012 0.00003 -0.00013 0.00010 -0.00043 0.00027 0.00014 -0.00130 0.00190 -0.00123 0.00283 0.00058 0.00084 -0.00305 -0.00278 -0.00022 0.00037 -0.00065 -0.00006 0.00356 0.00415 0.00129 0.00273 0.00021 0.00165 -0.00060 0.00084 0.00330 -0.00004 0.00274 -0.00060 -0.00226 -0.00172 -0.00167 -0.00113 -0.00095 0.00055 -0.00244 -0.00094 -0.00226 -0.00371 0.00088 -0.00057 -0.00065 -0.00130 -0.00118 -0.00184 0.00221 -0.00203 0.00286 -0.00138 -0.00214 0.00164 -0.00005 -0.00015 0.00216 -0.00033 -0.00003 -0.00159 -0.00043 -0.00007 0.00030 0.00002 0.00032 0.00005 -0.00025 -0.00017 -0.00002 -0.00015 -0.00004 0.00001 0.00026 0.00001 0.00063 -0.00070 -0.00240 0.00169 0.00014 -0.00069 -0.00069 -0.00095 0.00196 0.00076 -0.00020 -0.00056 0.00138 0.00004 -0.00140 0.00011 0.00036 -0.00034 -0.00065 -0.00063 0.00121 0.00033 -0.00012 -0.00022 0.00002 -0.00018 0.00016 -0.00029 0.00017 0.00010 -0.00141 0.00062 -0.00141 0.00126 0.00073 -0.00054 -0.00207 -0.00333 -0.00132 -0.00023 -0.00188 -0.00079 0.00194 0.00303 0.00259 0.00540 0.00052 0.00333 0.00102 0.00383 0.00399 0.00186 0.00294 0.00081 -0.00277 -0.00215 -0.00169 -0.00107 -0.00062 0.00054 -0.00351 -0.00236 -0.00264 -0.00379 -0.00063 -0.00178 -0.00088 -0.00207 -0.00150 -0.00269 0.00257 -0.00022 0.00374 0.00095 2.87446 2.89331 2.59975 2.57310 2.87069 2.80358 2.07454 2.80135 2.07105 2.71025 2.66914 2.58869 2.07018 2.77031 2.06882 2.66726 2.07174 2.67666 2.06755 2.07123 2.05470 2.03159 1.96445 2.06375 2.07920 2.04410 2.02894 1.95940 2.05964 2.07261 2.05918 2.08842 2.13054 2.06420 2.11402 2.06229 2.10683 2.13843 2.04304 2.09950 2.13014 2.12642 2.02479 2.08299 2.09639 2.10356 2.06881 2.11624 2.09811 2.15588 2.02128 2.10598 -0.01584 3.05431 -0.02376 3.12851 0.00586 -2.68018 2.67777 -0.00827 1.09006 -2.05872 -0.11482 3.01959 -2.79614 0.33827 -1.08293 2.04873 0.10619 -3.04533 2.79577 -0.35575 -3.09666 0.11862 0.05184 -3.01606 3.10033 -0.01748 -0.04835 3.11703 -0.10909 3.10009 3.04268 -0.03132 -3.07746 0.00025 -0.00563 3.07208 0.01218 -3.12223 3.12989 -0.00452 0.02573 -3.12704 -3.12297 0.00744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000527 0.000105 0.006963 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.340351e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 3 4 7 11 4 5 12 6 13 7 9 8 14 8 15 10 16 11 17 18 1.5222 1.5302 1.3758 1.3617 1.518 1.4838 1.0978 1.4833 1.0962 1.4342 1.4123 1.3699 1.0953 1.466 1.0949 1.4115 1.0963 1.4165 1.0941 1.096 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 7 1 1 4 4 5 1 1 3 3 6 3 3 7 4 4 8 2 2 5 6 6 7 5 5 10 9 9 11 2 2 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 12 5 12 12 6 13 6 13 13 7 9 9 8 14 14 5 8 8 7 15 15 10 16 16 11 17 17 10 18 18 117.711 116.4006 112.5185 118.2846 119.2669 117.0214 116.242 112.305 118.0485 118.8062 117.8701 119.6139 122.0826 118.3019 121.0455 118.1582 120.7923 122.5166 117.0369 120.3119 122.0852 121.8708 115.9428 119.3279 120.121 120.5376 118.5331 121.2616 120.2036 123.5397 115.8007 120.658 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 7 7 5 5 12 12 1 1 4 4 12 12 1 1 3 3 13 13 3 3 9 9 3 3 7 7 4 4 14 14 2 2 5 5 5 5 16 16 9 9 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 7 7 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 5 8 10 18 6 13 6 13 7 9 7 9 7 9 8 14 8 14 8 14 2 8 2 8 10 16 10 16 7 15 7 15 6 15 6 15 11 17 11 17 2 18 2 -0.8268 174.9631 -1.2807 179.1786 0.2941 -153.5323 153.5435 -0.2829 62.5316 -117.9423 -6.471 173.0552 -160.3181 19.2081 -62.196 117.0741 6.0543 -174.6756 160.1275 -20.6024 -177.654 6.6901 2.802 -172.8539 177.7942 -0.8781 -2.6737 178.654 -6.215 177.5912 174.5341 -1.6598 -176.1743 0.2314 -0.2864 176.1193 0.7486 -178.7716 179.4152 -0.105 1.3269 -179.1537 -179.1476 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.508592 0.000000 1.435705 3.806854 0.000000 1.435386 4.283597 1.521591 0.000000 2.517655 2.439898 1.507418 2.584925 0.000000 2.551315 3.634361 2.540495 1.471711 2.862426 0.000000 3.241130 1.355221 2.537252 2.933823 1.406554 2.449089 0.000000 3.247034 2.398266 2.917761 2.493284 2.491779 1.343502 1.471976 0.000000 3.537287 2.793545 2.547859 3.889179 1.398629 4.257480 2.385315 3.745690 0.000000 4.738925 2.414198 3.821133 5.004966 2.423639 5.051846 2.735634 4.206904 1.391063 0.000000 5.081805 1.350668 4.259238 5.107955 2.752562 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13263 0.85897 0.97593 0.94638 1.14049 1.14944 1.06787 0.31925 0.33669 0.30496 1.15977 0.83025 0.89162 0.75032 0.93516 1.16416 0.82857 -0.10736 0.28657 0.27934 1.17427 0.81404 0.75466 0.58758 0.85277 0.94183 0.81899 0.06611 0.17757 0.09958 1.17427 0.81410 0.75913 0.54402 0.93861 0.85914 0.82395 0.13627 0.01601 0.09437 1.17431 0.81388 0.75812 0.36807 0.91106 0.92168 0.78950 -0.13199 -0.20180 0.19719 1.17437 0.81412 0.75703 0.49452 0.95338 0.90358 0.76484 0.07417 -0.00011 0.23988 1.17435 0.81384 0.76565 0.42562 0.89434 0.92635 0.77279 0.01251 0.06754 0.21207 1.17441 0.81398 0.76044 0.52448 0.92492 0.94609 0.74428 0.02052 0.16478 0.22134 1.17438 0.81402 0.75926 0.51544 0.93160 0.95419 0.74124 -0.00058 0.20440 0.22980 1.17434 0.81413 0.75702 0.48344 0.94207 0.93443 0.76855 0.06652 0.00102 0.23292 1.17438 0.81413 0.77096 0.47604 0.92989 0.92305 0.75382 0.15681 0.15912 0.21448 0.52061 0.23921 0.52156 0.25632 0.51926 0.24745 0.51557 0.21909 0.51939 0.22600 0.51752 0.24256 0.52187 0.22837 0.2304 -1.3702 2.0944 2.5134 -55.0075 -60.9567 -66.8126 -7.8518 -4.9588 -3.2251 5.9181 -0.0311 -5.8870 -7.8518 -4.9588 -3.2251 13.9439 -7.7288 -1.5816 -3.6998 2.2214 8.9527 -0.5475 -0.4314 4.3891 6.3959 -1166.2050 -534.9908 -107.0896 -27.7531 -29.6912 -32.4109 -4.1426 6.0197 4.0359 -310.8090 -254.8872 -119.6133 -12.2396 -2.8119 7.6142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.452319 0.000000 1.522231 3.801401 0.000000 1.530206 4.289524 1.517962 0.000000 2.554865 2.463949 1.483768 2.576876 0.000000 2.559045 3.692346 2.573259 1.483252 2.918509 0.000000 3.174681 1.375752 2.522260 2.916818 1.434237 2.481726 0.000000 3.158201 2.423894 2.911248 2.484411 2.515631 1.369865 1.465960 0.000000 3.645876 2.845184 2.534199 3.887880 1.412292 4.323662 2.443831 3.789117 0.000000 4.809029 2.447890 3.814333 5.010618 2.437186 5.120132 2.784463 4.246456 1.411540 0.000000 5.086708 1.361703 4.262041 5.121845 2.779983 4.817781 2.342905 3.667662 2.430858 1.416505 0.000000 2.191437 4.655048 1.097810 2.266885 2.210621 3.528393 3.471369 3.958539 2.765051 4.163293 4.892641 0.000000 2.194629 5.329813 2.260391 1.096179 3.526355 2.218506 3.963351 3.428878 4.736573 5.941829 6.138809 2.582857 0.000000 3.344812 4.567811 3.559342 2.221066 4.011009 1.095325 3.477773 2.147675 5.412720 6.177211 5.778060 4.427083 2.536283 0.000000 4.167424 2.581581 4.004175 3.492935 3.472399 2.158523 2.179957 1.094902 4.617612 4.810913 3.937841 5.046680 4.354544 2.508877 0.000000 3.887632 3.941509 2.767890 4.264765 2.179563 4.998140 3.445400 4.685906 1.096327 2.183339 3.433289 2.564004 4.947311 6.073555 5.594789 0.000000 5.724015 3.423901 4.717168 6.008546 3.439196 6.199789 3.877793 5.338901 2.189173 1.094126 2.182421 4.897323 6.896529 7.261644 5.873943 2.536396 0.000000 6.135030 2.086800 5.356623 6.172622 3.875483 5.750817 3.317161 4.509349 3.433010 2.188866 1.096045 5.979860 7.196809 6.649228 4.569835 4.354388 2.525828 0.000000 2.4225773 0.9932626 0.7478196 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3120 LenP2D= 11573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.37D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.326283688787 -476.366583535636 -0.040299846849 -476.419357203390 -0.052773667755 -476.344056652024 0.075300551366 -476.423916384791 -0.079859732767 -476.431838854398 -0.007922469606 -476.431874650356 -0.000035795959 -476.431881959745 -0.000007309389 -476.431923376022 -0.000041416277 -476.431923215963 0.000000160059 -476.431923572015 -0.000000356052 -476.431923597422 -0.000000025406 -476.431923608782 -0.000000011361 -476.431923609460 -0.000000000678 -476.431923609457 0.000000000003 -476.431923609473 -0.000000000016 -476.431923609 16 4.748446075074e+02 -2.229687956522e+03 7.185597783080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31091024. IVT= 66450 IEndB= 66450 NGot= 2818572288 MDV= 2788470714 LenX= 2788470714 LenY= 2788454897 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.06337182e-02 -5.39071155e-01 8.24018387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016280190 -0.023242628 -0.056618064 0.006436311 0.007482630 -0.001086910 0.027281524 0.013737984 0.024787599 0.008218197 0.019641790 0.036367123 -0.010675387 -0.016347473 0.003335891 -0.023762227 0.005682396 -0.006375473 -0.019915960 0.023264015 -0.003808682 0.017896565 -0.005723085 -0.002945657 -0.008715400 -0.017467360 0.006439536 0.006860102 -0.013702753 0.000491379 0.012946410 0.020190002 -0.002842023 0.001443954 -0.011337188 0.000852392 -0.010940123 -0.005556528 0.000313783 -0.006820019 0.004358279 0.002029932 0.004509449 0.005688266 -0.000197185 -0.001772259 -0.006435404 0.000812566 0.005732774 -0.003275768 -0.000736111 0.007556280 0.003042826 -0.000820096 0.056618064 0.014642958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.447343863942 -476.447415695966 -0.000071832025 -476.447402861220 0.000012834747 -476.447419249384 -0.000016388164 -476.447390960470 0.000028288914 -476.447390872967 0.000000087503 -476.447391156993 -0.000000284026 -476.447391212151 -0.000000055158 -476.447391226589 -0.000000014439 -476.447391227358 -0.000000000769 -476.447391227371 -0.000000000013 -476.447391227383 -0.000000000012 -476.447391227 12 4.741688954644e+02 -2.216754461293e+03 7.125827057226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090219. IVT= 66450 IEndB= 66450 NGot= 2818572288 MDV= 2788470714 LenX= 2788470714 LenY= 2788454897 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 V V V V V V V -18.779949 -14.006958 -9.970506 -9.968723 -9.956322 -9.945361 -9.936287 -9.934682 -9.926765 -9.922764 -9.919385 -0.964411 -0.874626 -0.756124 -0.745687 -0.696047 -0.643230 -0.601457 -0.576359 -0.561104 -0.495995 -0.482680 -0.469604 -0.430304 -0.415308 -0.410530 -0.390930 -0.374595 -0.370560 -0.350308 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105.848809 4.741688954644D+02 PT360.900S 2017-07-23T06:43:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.232622 -0.018386 -0.287416 -0.159883 0.399990 -0.175783 -0.065073 -0.295219 -0.323736 -0.174420 -0.372677 0.240184 0.222119 0.233293 0.265334 0.254613 0.239923 0.249758 0.00000 -9.94536 -9.93629 -9.93468 -9.92677 -9.92276 -9.91939 -0.96441 -0.87463 -0.75612 -0.74569 -0.69605 -0.64323 -0.60146 -0.57636 -0.56110 -0.49600 -0.48268 -0.46960 -0.43030 -0.41531 -0.41053 -0.39093 -0.37460 -0.37056 -0.35031 -0.33721 -0.33342 -0.30741 -0.28063 -0.25208 -0.22360 -0.21913 -0.20976 -0.09462 -0.07263 -0.01929 0.03702 0.06882 0.09065 0.09908 0.10303 0.11456 0.12243 0.13048 0.13382 0.15197 0.17493 0.18665 0.19596 0.21480 0.22258 0.24265 0.25663 0.26292 0.28451 0.29611 0.29763 0.31137 0.31764 0.32666 0.33473 0.34552 0.35050 0.36038 0.36468 0.37049 0.37873 0.38892 0.39517 0.40525 0.41321 0.43756 0.44651 0.45363 0.48274 0.52315 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-0.05107 -0.05934 0.00001 -0.04632 -0.01690 -0.04190 0.02884 0.01784 -0.08192 0.00778 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13281 0.85886 0.98347 0.97148 1.12926 1.18473 0.96935 0.35456 0.38859 0.31045 1.15980 0.83025 0.89082 0.76493 0.92576 1.15455 0.83018 -0.09530 0.29346 0.28474 1.17438 0.81399 0.75372 0.63422 0.86193 0.94418 0.77649 0.05289 0.18742 0.10823 1.17441 0.81408 0.75998 0.58118 0.93320 0.87158 0.76738 0.14271 0.02027 0.10151 1.17434 0.81390 0.75939 0.37575 0.91107 0.91327 0.78521 -0.15040 -0.23636 0.19459 1.17441 0.81416 0.75689 0.51554 0.93701 0.89502 0.76634 0.07722 -0.00001 0.23251 1.17440 0.81387 0.76465 0.44531 0.88652 0.91332 0.77176 -0.00028 0.06894 0.20627 1.17443 0.81401 0.75970 0.54666 0.91397 0.94108 0.74578 0.00919 0.15497 0.22070 1.17441 0.81405 0.75820 0.53167 0.92271 0.93866 0.74533 0.01580 0.18953 0.23494 1.17440 0.81416 0.75693 0.50825 0.93347 0.91527 0.76291 0.06749 0.00954 0.23229 1.17444 0.81417 0.77040 0.49692 0.92095 0.90344 0.75345 0.14710 0.15633 0.21952 0.51521 0.24992 0.51582 0.25270 0.51342 0.25005 0.51075 0.22990 0.51447 0.23665 0.51324 0.25356 0.51605 0.23998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.283565 -0.039180 -0.307447 -0.166284 0.459219 -0.169086 -0.044735 -0.280500 -0.325295 -0.174711 -0.356717 0.234876 0.231480 0.236527 0.259352 0.248887 0.233204 0.243976 0.00000 1.38963415e-01 -5.62859829e-01 1.00890013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3532 -1.4306 2.5644 2.9576 -54.8399 -59.9995 -67.8802 -7.6450 -5.5091 -3.0394 6.0666 0.9070 -6.9737 -7.6450 -5.5091 -3.0394 15.3744 -11.6416 0.3439 -5.5194 1.7425 13.2995 0.6439 -0.9566 6.7611 5.0279 -1169.1088 -530.1524 -122.3460 -19.6116 -37.4695 -21.6486 1.1629 6.7215 11.8011 -308.9936 -263.0248 -122.8049 -9.6754 -0.4018 8.5485 0 -476.4473912 6.633E-9 2.539E-4 4.5103833,0.6743629,-5.1847462,-5.6838611,-4.0959027,-2.2597145 C01 [X(C9H7N1O1)] 0.1389634 -0.5628598 1.0089001 @ 0.000482973 -0.000238998 0.000383447 -0.000010193 -0.000087206 -0.000010253 0.000127061 -0.000439502 -0.000795042 -0.000513185 0.000974634 0.000249555 -0.000352312 0.000190566 0.000044245 0.000058329 -0.000681842 -0.000087434 0.000078395 0.000042500 0.000184989 0.000116912 0.000236175 -0.000081300 0.000095671 -0.000031163 0.000013915 0.000006107 -0.000000165 -0.000057873 0.000055708 0.000028369 -0.000152948 -0.000145983 0.000049747 0.000126682 0.000088444 -0.000152345 -0.000051908 -0.000019242 0.000128180 0.000091316 -0.000106109 -0.000023066 0.000034762 0.000004249 -0.000010868 -0.000008526 0.000006020 -0.000006025 0.000082568 0.000027157 0.000021009 0.000033806 138.1024 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000148175 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1650.inp" -scrdir="/scratch/" chk=000148175-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 000148175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000929 0.000247 0.010190 0.003002 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.014921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.5554544070 124 292 124 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.452319 0.000000 1.522232 3.801400 0.000000 1.530207 4.289524 1.517963 0.000000 2.554865 2.463948 1.483768 2.576877 0.000000 2.559045 3.692346 2.573259 1.483252 2.918509 0.000000 3.174681 1.375752 2.522259 2.916818 1.434237 2.481726 0.000000 3.158201 2.423894 2.911248 2.484411 2.515631 1.369865 1.465960 0.000000 3.645876 2.845184 2.534199 3.887881 1.412292 4.323663 2.443831 3.789117 0.000000 4.809029 2.447890 3.814333 5.010619 2.437187 5.120132 2.784463 4.246457 1.411540 0.000000 5.086708 1.361702 4.262040 5.121845 2.779983 4.817780 2.342905 3.667662 2.430858 1.416505 0.000000 2.191437 4.655047 1.097811 2.266885 2.210621 3.528394 3.471369 3.958539 2.765051 4.163293 4.892641 0.000000 2.194629 5.329813 2.260392 1.096179 3.526355 2.218507 3.963352 3.428878 4.736573 5.941829 6.138809 2.582857 0.000000 3.344812 4.567812 3.559341 2.221066 4.011008 1.095325 3.477773 2.147675 5.412720 6.177212 5.778060 4.427083 2.536282 0.000000 4.167425 2.581582 4.004175 3.492935 3.472400 2.158523 2.179958 1.094903 4.617612 4.810914 3.937841 5.046680 4.354544 2.508878 0.000000 3.887632 3.941509 2.767891 4.264766 2.179564 4.998140 3.445400 4.685907 1.096327 2.183339 3.433290 2.564004 4.947311 6.073555 5.594790 0.000000 5.724015 3.423901 4.717168 6.008547 3.439197 6.199790 3.877794 5.338901 2.189173 1.094125 2.182422 4.897322 6.896529 7.261645 5.873944 2.536397 0.000000 6.135030 2.086800 5.356622 6.172622 3.875482 5.750817 3.317161 4.509350 3.433010 2.188866 1.096045 5.979860 7.196809 6.649228 4.569836 4.354388 2.525828 0.000000 C9H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,9,8,6,11,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:18ON2CCC3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1s3;s3;s4;s2s5;s6s7;s5;s9;s2s10;s3;s4;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.4225771 0.9932625 0.7478195 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= 3240 NPrTT= 16905 LenC2= 3120 LenP2D= 11573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.37D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.350400496116 -476.380046779797 -0.029646283681 -476.421161977821 -0.041115198024 -476.222704533863 0.198457443958 -476.425652366735 -0.202947832872 -476.447019869455 -0.021367502720 -476.447378862818 -0.000358993363 -476.447409348787 -0.000030485970 -476.447411726384 -0.000002377596 -476.447412744986 -0.000001018603 -476.447400150216 0.000012594770 -476.447400338150 -0.000000187934 -476.447400277395 0.000000060756 -476.447400362649 -0.000000085255 -476.447400365178 -0.000000002528 -476.447400365315 -0.000000000137 -476.447400365331 -0.000000000016 -476.447400365324 0.000000000007 -476.447400365 18 4.741688477891e+02 -2.216754335723e+03 7.125826331612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31090175. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31084712. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.73D-15 1.75D-09 XBig12= 4.36D+02 1.38D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.73D-15 1.75D-09 XBig12= 9.08D+01 1.39D+00. 54 vectors produced by pass 2 Test12= 5.73D-15 1.75D-09 XBig12= 5.97D-01 8.16D-02. 54 vectors produced by pass 3 Test12= 5.73D-15 1.75D-09 XBig12= 1.57D-04 1.56D-03. 44 vectors produced by pass 4 Test12= 5.73D-15 1.75D-09 XBig12= 3.89D-08 1.91D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.75D-09 XBig12= 5.40D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.75D-09 XBig12= 9.93D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.015 6.027 102.343 -4.357 3.238 49.110 325.963 5.304 215.221 -4.807 6.268 86.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.800S 2017-07-23T06:45:50.000+02:00 -18.77995 -14.00696 -9.97051 -9.96873 -9.95632 -9.94536 -9.93629 -9.93468 -9.92677 -9.92277 -9.91939 -0.96441 -0.87462 -0.75612 -0.74569 -0.69605 -0.64323 -0.60146 -0.57636 -0.56110 -0.49600 -0.48268 -0.46960 -0.43031 -0.41531 -0.41053 -0.39093 -0.37460 -0.37056 -0.35031 -0.33721 -0.33342 -0.30741 -0.28063 -0.25208 -0.22360 -0.21913 -0.20976 -0.09462 -0.07263 -0.01929 0.03702 0.06882 0.09064 0.09908 0.10303 0.11456 0.12243 0.13048 0.13382 0.15197 0.17493 0.18664 0.19596 0.21479 0.22258 0.24266 0.25658 0.26292 0.28450 0.29609 0.29762 0.31137 0.31763 0.32666 0.33472 0.34551 0.35051 0.36036 0.36468 0.37050 0.37873 0.38893 0.39515 0.40526 0.41319 0.43756 0.44651 0.45362 0.48273 0.52315 0.53837 0.55611 0.57043 0.58776 0.60411 0.64142 0.64640 0.65781 0.67828 0.69689 0.72382 0.76815 0.79569 0.84966 0.89054 0.89825 0.92383 0.94039 0.96512 0.97281 0.99238 1.03455 1.09943 1.11158 1.14429 1.18464 1.22948 1.28618 1.37007 1.42269 1.47513 1.60826 22.26091 22.44883 22.51039 22.54003 22.56917 22.62627 22.64781 22.70610 22.74049 31.53962 41.47895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.283548 -0.039143 -0.307482 -0.166320 0.459303 -0.169072 -0.044779 -0.280510 -0.325324 -0.174687 -0.356754 0.234877 0.231488 0.236533 0.259352 0.248886 0.233202 0.243977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.283548 -0.039143 -0.072604 0.065167 0.459303 0.067461 -0.044779 -0.021157 -0.076438 0.058515 -0.112778 0.00000 -1.46494152e-01 -6.05024731e-01 -9.83134442e-01 1.51014861e+02 6.02668260e+00 1.02342670e+02 -4.35657738e+00 3.23805325e+00 4.91098661e+01 -3.0235 0.0003 0.0004 0.0005 9.6314 14.1359 127.4123 139.1493 292.3483 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 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|A|A|A|A|A|A 127.4120 139.1469 292.3481 331.4457 355.2540 420.3618 466.7511 499.1257 558.4620 583.6164 606.8975 670.6909 707.8443 731.6799 770.7740 793.7363 810.9720 837.9374 901.3003 926.3448 941.8353 978.4395 980.7754 1008.7594 1040.4560 1071.3646 1101.8564 1135.9264 1199.8778 1220.9715 1239.3378 1246.9027 1321.6477 1343.7705 1352.5030 1392.1751 1432.9632 1449.2589 1548.7180 1584.6002 1625.1048 3097.5196 3120.3975 3129.6778 3135.3116 3142.2804 3168.3097 3169.6174 4.5656 5.1717 5.2426 4.4481 3.9168 3.3100 5.8585 5.9283 5.9414 3.7463 5.1015 4.4665 4.5483 3.2120 3.0461 5.2647 1.3102 3.1537 5.7361 2.0542 1.4901 1.3054 1.4029 1.4386 2.4889 1.3489 1.7769 1.3088 1.4855 1.6639 1.6414 1.6372 5.7031 1.5184 2.7255 1.7613 2.4988 2.9514 6.0905 6.2826 6.7788 1.0892 1.0908 1.0880 1.0923 1.0884 1.0995 1.0991 0.0437 0.0590 0.2640 0.2879 0.2912 0.3446 0.7520 0.8702 1.0918 0.7518 1.1071 1.1838 1.3427 1.0132 1.0662 1.9542 0.5077 1.3047 2.7454 1.0386 0.7788 0.7363 0.7951 0.8625 1.5875 0.9122 1.2711 0.9950 1.2601 1.4615 1.4854 1.4997 5.8694 1.6155 2.9375 2.0113 3.0231 3.6523 8.6069 9.2946 10.5480 6.1575 6.2580 6.2786 6.3262 6.3316 6.5029 6.5061 4.2239 2.8864 7.2962 6.2270 3.3525 1.6409 1.3933 0.9070 6.8364 6.8821 7.3329 3.9199 25.0453 1.3920 17.6004 3.7557 88.2689 29.2750 2.1057 8.1917 1.3053 1.0742 0.9946 11.1299 2.6412 3.6336 5.7353 1.7496 2.5619 1.6354 3.9851 2.5386 1.6996 6.0771 0.9652 3.0194 9.4701 41.8784 14.2959 10.1334 0.3581 16.3839 40.6888 4.0866 22.8567 8.4244 25.0310 18.5799 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.06 0.18 0.12 0.04 -0.04 0.23 0.00 -0.04 0.12 0.00 -0.04 0.01 0.00 -0.03 -0.01 -0.01 -0.04 -0.22 0.03 -0.03 0.09 0.01 -0.03 -0.08 -0.01 0.02 -0.22 -0.01 0.03 -0.19 0.03 -0.02 0.13 0.02 -0.11 0.28 0.02 -0.12 0.10 -0.04 -0.04 -0.44 0.01 -0.03 -0.17 -0.04 0.04 -0.39 -0.02 0.07 -0.35 0.04 -0.03 0.28 0.25 0.03 -0.08 -0.02 0.01 0.01 -0.02 -0.03 0.14 -0.05 -0.01 -0.17 -0.02 -0.03 0.24 -0.05 -0.02 -0.08 -0.01 -0.02 0.19 -0.01 -0.03 0.16 -0.03 0.00 0.09 -0.04 0.04 -0.18 -0.04 0.05 -0.21 -0.09 -0.05 0.16 -0.16 -0.01 -0.38 -0.08 -0.01 -0.21 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