Gaussian 09 GINC-KIMIK2097 CBGUSER 000028430 EM64L-G09RevD.01 30-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 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-789.inp" -scrdir="/scratch/" chk=000028430.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 000028430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 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 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 1 1 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 3 4 6 4 5 9 6 10 7 11 12 8 13 14 15 16 17 18 1.4184 1.4334 1.23 1.4823 1.5193 1.0806 1.4669 1.083 1.5193 1.0965 1.0957 1.5048 1.095 1.0949 1.0943 1.0925 1.0934 1.0936 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 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 11 2 2 4 5 5 5 13 13 14 6 6 6 16 16 17 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 5 9 9 6 10 6 10 10 7 11 12 11 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 113.2181 118.6466 119.8682 120.6032 113.9359 113.8409 116.8289 119.4242 119.1561 116.1876 111.6578 110.556 108.5422 109.2422 109.5782 107.1539 121.6391 121.6381 116.7227 110.9719 110.8904 110.4681 107.7537 108.3134 108.3381 109.5219 110.1055 109.5006 109.8586 109.5185 108.3161 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 5 5 9 9 1 1 1 4 4 4 9 9 9 1 1 3 3 10 10 3 3 3 11 11 11 12 12 12 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 10 6 10 7 11 12 7 11 12 7 11 12 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 -157.9197 -4.432 -5.8835 147.6042 149.9976 28.153 -89.1065 83.3593 -38.4853 -155.7449 -70.4363 167.7191 50.4596 -50.0277 129.8541 -115.6731 64.2087 90.0754 -90.0428 -60.8956 58.8289 178.9555 61.7036 -178.5719 -58.4453 178.814 -61.4615 58.6651 95.4198 -143.6766 -24.6872 -84.462 36.4416 155.431 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 93 108 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= 2346 NPrTT= 11826 LenC2= 2277 LenP2D= 8404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.25D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00347 0.00488 0.00579 0.02044 0.02575 0.02805 0.03475 0.03767 0.04976 0.05575 0.05631 0.07174 0.07286 0.08366 0.10826 0.12166 0.13349 0.15008 0.15975 0.15995 0.16025 0.16116 0.16176 0.16260 0.16353 0.21273 0.22323 0.22951 0.24854 0.25168 0.29431 0.31076 0.31570 0.33870 0.34072 0.34095 0.34271 0.34283 0.34336 0.34385 0.34499 0.34784 0.35461 0.35742 0.36189 0.39008 0.92602 RFO step: Lambda=-3.96588386D-07. 1 2 3 0.00235048 0.00000400 0.00000000 0.00000601 0.00000467 0.00000467 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.84204 2.87152 2.37991 2.85061 2.86541 2.07874 2.86338 2.07636 2.92356 2.09059 2.09224 2.87280 2.08922 2.08923 2.08683 2.09230 2.09230 2.07937 2.04702 1.95438 2.12252 2.00924 2.04791 2.01942 1.97306 2.09228 2.06745 2.03859 1.94823 1.90700 1.89651 1.93004 1.91789 1.86186 2.11254 2.14238 2.02823 1.94197 1.94208 1.93309 1.88099 1.88293 1.88021 1.93219 1.92087 1.92410 1.86429 1.91163 1.90977 -2.62220 0.07505 0.03326 2.73052 2.82032 0.68009 -1.34507 1.58731 -0.55292 -2.57808 -1.05797 3.08499 1.05983 0.81288 -2.33883 -0.37683 2.75464 -3.08121 0.05026 -1.07979 1.01811 3.10907 1.04720 -3.13808 -1.04712 3.09804 -1.08723 1.00373 2.15677 -2.06944 0.03879 -0.97451 1.08246 -3.09248 0.00003 0.00005 -0.00010 0.00026 0.00007 -0.00001 -0.00010 -0.00003 -0.00001 0.00000 0.00004 0.00009 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00004 0.00004 -0.00007 0.00003 0.00009 -0.00002 -0.00003 0.00004 -0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00005 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00066 0.00010 -0.00021 0.00063 0.00033 -0.00012 -0.00039 -0.00015 -0.00001 -0.00001 -0.00002 0.00034 -0.00001 -0.00003 -0.00001 -0.00008 -0.00009 0.00015 -0.00019 0.00040 0.00020 -0.00038 0.00009 0.00074 0.00018 -0.00045 -0.00019 0.00003 0.00023 0.00039 -0.00016 -0.00025 -0.00012 -0.00011 0.00016 0.00003 -0.00017 0.00004 -0.00007 -0.00001 0.00006 -0.00001 -0.00001 -0.00009 0.00011 0.00011 0.00004 0.00005 -0.00022 0.00076 -0.00079 0.00059 -0.00096 0.00169 0.00158 0.00159 0.00199 0.00188 0.00188 0.00229 0.00218 0.00218 -0.00201 -0.00125 -0.00236 -0.00160 -0.00081 -0.00005 -0.00073 -0.00067 -0.00073 -0.00025 -0.00018 -0.00025 -0.00061 -0.00054 -0.00061 0.00154 0.00160 0.00147 0.00077 0.00083 0.00070 -0.00040 -0.00008 0.00002 0.00039 -0.00016 0.00006 -0.00005 0.00000 0.00000 -0.00002 0.00012 0.00008 0.00002 0.00003 0.00002 -0.00002 0.00009 -0.00006 -0.00013 0.00002 -0.00023 0.00013 0.00014 -0.00020 0.00005 -0.00017 0.00017 0.00014 0.00009 -0.00017 -0.00019 0.00016 0.00011 0.00000 -0.00011 -0.00004 0.00016 0.00013 0.00010 -0.00012 -0.00006 -0.00003 -0.00003 0.00023 -0.00064 0.00008 0.00019 0.00021 -0.00007 -0.00036 0.00002 -0.00022 0.00017 0.00132 0.00119 0.00139 0.00150 0.00136 0.00156 0.00136 0.00122 0.00142 -0.00135 -0.00026 -0.00096 0.00014 -0.00134 -0.00025 -0.00026 -0.00018 -0.00023 -0.00031 -0.00023 -0.00029 -0.00015 -0.00006 -0.00012 0.00432 0.00429 0.00384 0.00320 0.00318 0.00273 0.00027 0.00002 -0.00019 0.00101 0.00017 -0.00006 -0.00044 -0.00015 0.00000 -0.00004 0.00011 0.00042 0.00001 -0.00001 0.00001 -0.00010 0.00001 0.00009 -0.00032 0.00042 -0.00002 -0.00026 0.00024 0.00053 0.00022 -0.00062 -0.00002 0.00015 0.00032 0.00022 -0.00035 -0.00009 -0.00001 -0.00011 0.00005 -0.00001 -0.00002 0.00017 0.00004 -0.00014 0.00001 -0.00004 -0.00004 0.00014 -0.00054 0.00018 0.00023 0.00026 -0.00028 0.00040 -0.00076 0.00037 -0.00079 0.00301 0.00277 0.00297 0.00348 0.00324 0.00344 0.00364 0.00340 0.00360 -0.00338 -0.00153 -0.00332 -0.00146 -0.00214 -0.00029 -0.00099 -0.00084 -0.00096 -0.00056 -0.00041 -0.00053 -0.00075 -0.00061 -0.00073 0.00586 0.00590 0.00531 0.00397 0.00401 0.00343 2.84231 2.87154 2.37972 2.85162 2.86558 2.07868 2.86294 2.07621 2.92355 2.09056 2.09235 2.87322 2.08923 2.08923 2.08684 2.09220 2.09231 2.07946 2.04670 1.95481 2.12250 2.00898 2.04815 2.01995 1.97329 2.09167 2.06743 2.03875 1.94855 1.90722 1.89616 1.92994 1.91788 1.86175 2.11258 2.14236 2.02821 1.94214 1.94212 1.93295 1.88100 1.88289 1.88017 1.93233 1.92033 1.92428 1.86452 1.91189 1.90949 -2.62181 0.07429 0.03363 2.72973 2.82333 0.68286 -1.34210 1.59079 -0.54968 -2.57464 -1.05432 3.08839 1.06344 0.80950 -2.34036 -0.38015 2.75317 -3.08336 0.04996 -1.08079 1.01727 3.10811 1.04664 -3.13849 -1.04765 3.09729 -1.08784 1.00300 2.16262 -2.06354 0.04411 -0.97054 1.08647 -3.08906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000045 0.008382 0.002350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.311980e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 3 4 6 4 5 9 6 10 7 11 12 8 13 14 15 16 17 18 1.5039 1.5195 1.2594 1.5085 1.5163 1.1 1.5152 1.0988 1.5471 1.1063 1.1072 1.5202 1.1056 1.1056 1.1043 1.1072 1.1072 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 11 2 2 4 5 5 5 13 13 14 6 6 6 16 16 17 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 5 9 9 6 10 6 10 10 7 11 12 11 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 117.2856 111.9778 121.6117 115.1208 117.3367 115.7041 113.0482 119.8791 118.4563 116.8029 111.6254 109.263 108.6622 110.583 109.8871 106.6765 121.0394 122.7491 116.2088 111.2668 111.273 110.7578 107.7729 107.8842 107.7284 110.7066 110.0578 110.2426 106.8157 109.5283 109.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 5 9 9 1 1 1 4 4 4 9 9 9 1 1 3 3 10 10 3 3 3 11 11 11 12 12 12 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 10 6 10 7 11 12 7 11 12 7 11 12 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 -150.2413 4.3002 1.9057 156.4472 161.5923 38.9662 -77.0669 90.9459 -31.6802 -147.7132 -60.6169 176.757 60.7239 46.5747 -134.0053 -21.5908 157.8292 -176.5405 2.8795 -61.8676 58.3337 178.1369 60.0001 -179.7986 -59.9954 177.5049 -62.2938 57.5094 123.5736 -118.5703 2.2228 -55.8355 62.0206 -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|-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|-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 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.880161 0.000000 1.418388 3.464361 0.000000 1.433382 2.357403 1.482253 0.000000 2.453445 4.858402 1.519345 2.597798 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 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|17 H 1S|2S|18 H 1S|2S 1.13259 0.85901 0.97149 0.94918 1.18966 1.00361 1.18044 0.35238 0.26415 0.33468 1.13252 0.85915 0.98018 0.85360 1.16240 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0.6475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.996829 0.000000 1.503944 2.958725 0.000000 1.519544 2.418664 1.508475 0.000000 2.579122 4.429451 1.516309 2.640555 0.000000 2.569480 1.259393 2.617017 1.515237 3.961232 0.000000 3.899798 4.957374 2.534109 3.472415 1.547079 4.523489 0.000000 3.798378 2.443061 3.937984 2.577143 5.085029 1.520222 5.481074 0.000000 2.170296 2.609516 1.100022 2.212337 2.245255 2.749016 2.891478 4.204656 0.000000 2.196274 3.363749 2.249954 1.098762 2.846702 2.237116 3.580473 2.709951 3.151850 0.000000 2.704658 4.943258 2.151720 2.756257 1.106294 4.236621 2.195622 5.148026 3.127040 2.561285 0.000000 2.968671 5.034812 2.144622 3.480138 1.107165 4.754931 2.187372 6.003086 2.587821 3.802735 1.775581 0.000000 4.118721 4.791202 2.821951 3.287596 2.203746 4.190687 1.105568 4.887822 3.257838 3.205322 2.555131 3.113356 0.000000 4.277557 4.849466 2.794401 3.893610 2.203829 4.684709 1.105574 5.756287 2.710550 4.251565 3.119319 2.559831 1.786273 0.000000 4.742803 6.052724 3.492734 4.434636 2.196346 5.577897 1.104301 6.472719 3.900235 4.391343 2.546778 2.520889 1.786508 1.784742 0.000000 4.262779 3.182991 4.119380 2.828508 5.011557 2.174222 5.151995 1.107196 4.481113 2.661055 5.010841 6.033656 4.380364 5.500730 6.070323 0.000000 3.857815 3.149616 4.349472 2.864206 5.438319 2.165992 6.037670 1.107198 4.789553 2.763906 5.306134 6.324513 5.482935 6.451819 6.967409 1.777935 0.000000 4.629633 2.582680 4.744109 3.510433 5.984132 2.163192 6.296763 1.100353 4.803679 3.785053 6.154117 6.862312 5.699989 6.429146 7.325594 1.803095 1.801914 0.000000 3.5463202 1.1040115 1.0244380 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= 100 100 100 100 100 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 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 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 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= 2346 NPrTT= 11826 LenC2= 2273 LenP2D= 8277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.56D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.313592630450 -384.382703984585 -0.069111354135 -384.451548324004 -0.068844339418 -384.081301401738 0.370246922266 -384.486682561644 -0.405381159906 -384.518031645179 -0.031349083535 -384.519497336501 -0.001465691322 -384.519534039751 -0.000036703250 -384.519537724625 -0.000003684874 -384.519469561182 0.000068163443 -384.519469600435 -0.000000039253 -384.519469661631 -0.000000061196 -384.519469718531 -0.000000056900 -384.519469724036 -0.000000005505 -384.519469724154 -0.000000000117 -384.519469724170 -0.000000000017 -384.519469724169 0.000000000002 -384.519469724 17 3.834354905999e+02 -1.650956785821e+03 5.066852565167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13742388. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22863431e+00 1.50275931e+00 3.49977554e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018469936 -0.072077495 -0.008288825 0.033539146 -0.025801704 0.000375987 -0.045903798 0.023088332 0.005404333 -0.006149831 0.018295758 0.009898727 0.001683870 0.004052018 -0.003409147 0.003979065 0.026374988 -0.002095955 -0.003358928 0.005348502 -0.000291046 0.003842135 0.004624219 0.009121786 0.006990809 0.002882355 -0.013091160 -0.003395917 0.000439265 0.011759959 0.003435101 -0.005480807 0.003453899 -0.004070727 -0.004819363 -0.004583272 0.002628605 0.003594804 0.005439594 -0.000892547 0.005698041 -0.005074401 -0.006373895 0.002252268 0.001698318 -0.002911785 0.003466066 -0.007563382 -0.007206965 0.006224812 0.000125743 0.005695727 0.001837939 -0.002881159 0.072077495 0.015095063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -384.541802244520 -384.541908012999 -0.000105768479 -384.541906467286 0.000001545713 -384.541908787728 -0.000002320442 -384.541985664711 -0.000076876983 -384.541985564909 0.000000099802 -384.541985721192 -0.000000156283 -384.541985725950 -0.000000004758 -384.541985730750 -0.000000004800 -384.541985731317 -0.000000000567 -384.541985731325 -0.000000000008 -384.541985731324 0.000000000002 -384.541985731 12 3.827133105212e+02 -1.630474891321e+03 4.970267504432e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13739635. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 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 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 -18.783571 -18.765644 -10.001520 -9.964785 -9.963900 -9.911628 -9.910206 -9.898823 -0.977624 -0.953630 -0.716002 -0.700435 -0.629607 -0.602081 -0.536643 -0.499879 -0.441544 -0.432918 -0.407883 -0.400897 -0.389540 -0.375012 -0.365131 -0.347418 -0.336392 -0.323284 -0.314229 -0.312831 -0.271952 -0.230110 -0.206381 -0.088040 0.034750 0.052810 0.078829 0.094074 0.108083 0.112442 0.119908 0.130904 0.143753 0.154860 0.164739 0.170355 0.174323 0.184396 0.201230 0.231588 0.234387 0.245650 0.252410 0.261263 0.271480 0.290320 0.308124 0.319954 0.332192 0.352070 0.360527 0.376406 0.389619 0.424102 0.441923 0.450562 0.454985 0.504454 0.517265 0.573131 0.623917 0.686140 0.741485 0.760319 0.811563 0.836938 0.848844 0.880117 0.890119 0.910101 0.966994 0.978359 1.038940 1.049628 1.061588 1.074719 1.083890 1.114615 1.158720 1.252202 1.313453 1.346677 1.600948 1.657884 22.354786 22.472329 22.562815 22.602167 22.618896 22.644359 41.485166 41.521796 29.118007 29.117157 15.957267 15.955783 15.957123 15.957601 15.954745 15.957950 2.325966 2.643214 1.454275 1.565737 1.827636 1.485312 1.422490 1.513286 1.346116 1.455668 1.154212 1.075193 1.395593 1.282689 1.619964 1.554686 1.496090 1.287282 1.846421 1.150096 1.808570 2.334841 2.335684 2.158570 2.099006 1.958963 1.046700 1.174002 1.174410 1.252509 1.340186 1.109630 1.263767 1.048657 1.140906 1.264470 1.242574 1.303322 1.605513 1.045356 1.268477 1.472829 1.285341 1.488159 1.555061 1.500928 1.852685 1.378190 1.572869 1.562418 1.719434 2.446415 2.208078 2.141169 2.339202 2.043064 1.722154 3.168468 2.132081 1.998719 2.086230 2.287288 2.606345 2.510062 2.635710 2.759879 2.849283 2.978606 2.865583 2.936135 2.913453 3.002073 2.716336 2.594432 2.474830 2.598818 2.615975 2.682578 2.607634 2.569012 2.780677 2.761672 5.065168 5.188525 57.420385 57.411331 57.402820 57.386186 57.382625 57.377396 105.848180 105.844690 3.827133105212D+02 PT646.900S 2017-04-30T17:12:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.237197 -0.161251 -0.044943 -0.172841 -0.421168 0.148311 -0.682195 -0.761624 0.231035 0.255239 0.224319 0.222598 0.217200 0.213101 0.226722 0.246261 0.236715 0.259717 0.00000 -9.91163 -9.91021 -9.89882 -0.97762 -0.95363 -0.71600 -0.70043 -0.62961 -0.60208 -0.53664 -0.49988 -0.44154 -0.43292 -0.40788 -0.40090 -0.38954 -0.37501 -0.36513 -0.34742 -0.33639 -0.32328 -0.31423 -0.31283 -0.27195 -0.23011 -0.20638 -0.08804 0.03475 0.05281 0.07883 0.09407 0.10808 0.11244 0.11991 0.13090 0.14375 0.15486 0.16474 0.17035 0.17432 0.18440 0.20123 0.23159 0.23439 0.24565 0.25241 0.26126 0.27148 0.29032 0.30812 0.31995 0.33219 0.35207 0.36053 0.37641 0.38962 0.42410 0.44192 0.45056 0.45498 0.50445 0.51726 0.57313 0.62392 0.68614 0.74148 0.76032 0.81156 0.83694 0.84884 0.88012 0.89012 0.91010 0.96699 0.97836 1.03894 1.04963 1.06159 1.07472 1.08389 1.11462 1.15872 1.25220 1.31345 1.34668 1.60095 1.65788 22.35479 22.47233 22.56281 22.60217 22.61890 22.64436 41.48517 41.52180 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 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 -18.78357 -18.76564 -10.00152 -9.96478 -9.96390 -9.91163 -9.91021 -9.89882 -0.97762 -0.95363 -0.71600 -0.70043 -0.62961 -0.60208 -0.53664 -0.49988 -0.44154 -0.43292 -0.40788 -0.40090 -0.38954 -0.37501 -0.36513 -0.34742 -0.33639 -0.32328 -0.31423 -0.31283 -0.27195 -0.23011 -0.20638 -0.08804 0.03475 0.05281 0.07883 0.09407 0.10808 0.11244 0.11991 0.13090 0.14375 0.15486 0.16474 0.17035 0.17432 0.18440 0.20123 0.23159 0.23439 0.24565 0.25241 0.26126 0.27148 0.29032 0.30812 0.31995 0.33219 0.35207 0.36053 0.37641 0.38962 0.42410 0.44192 0.45056 0.45498 0.50445 0.51726 0.57313 0.62392 0.68614 0.74148 0.76032 0.81156 0.83694 0.84884 0.88012 0.89012 0.91010 0.96699 0.97836 1.03894 1.04963 1.06159 1.07472 1.08389 1.11462 1.15872 1.25220 1.31345 1.34668 1.60095 1.65788 22.35479 22.47233 22.56281 22.60217 22.61890 22.64436 41.48517 41.52180 0.58055 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09237 0.06156 0.03121 0.02100 0.06160 -0.01814 0.02890 -0.02511 -0.00931 -0.02710 -0.01414 -0.01477 -0.01329 0.01204 -0.00768 -0.00469 0.01762 0.00465 -0.00451 -0.00543 -0.02257 0.00048 0.00112 -0.01143 0.04604 -0.01744 0.00248 -0.01186 -0.01090 0.00735 0.00111 -0.00476 -0.00246 -0.00799 -0.00658 0.01436 0.00531 -0.00601 -0.00174 -0.01000 0.00470 0.00593 -0.00657 0.00227 0.00626 0.00802 0.00786 0.00502 -0.00052 0.00106 0.00419 0.00342 -0.00187 -0.00465 -0.00801 0.01570 0.00007 -0.00520 -0.00639 -0.02075 0.01743 0.01763 0.00772 0.00104 0.00499 -0.00071 0.00560 -0.00220 0.00056 -0.00046 0.00068 -0.01539 -0.00950 -0.00401 -0.00049 0.00697 -0.00007 -0.00837 -0.01641 -0.01210 0.02175 -0.02333 -0.09346 0.11359 -0.00090 -0.00095 -0.00223 0.00036 -0.00014 -0.00105 -1.64601 -0.53441 0.45934 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.12246 0.08162 0.04156 0.02794 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0.15802 0.08335 -0.12415 0.11417 -0.20445 0.58810 0.36255 -0.63050 -1.12116 -0.56612 0.04750 0.01171 -0.21401 -0.52059 -0.36531 -0.35082 1.59932 -1.19199 1.25030 0.26127 0.84289 -0.05078 0.11021 -0.02881 -0.13030 -0.02807 0.01997 -0.03630 -0.13804 -0.00022 0.02114 -0.01176 -0.01801 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 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 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 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 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 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 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|17 H 1S|2S|18 H 1S|2S 1.13277 0.85888 0.98135 0.97128 1.12698 0.91651 1.25164 0.35929 0.27207 0.40468 1.13257 0.85913 0.98100 0.86180 1.22173 1.09431 1.04291 0.41271 0.36449 0.22925 1.17448 0.81400 0.76866 0.52407 0.85534 0.76243 0.92709 -0.00488 0.07478 0.13508 1.17441 0.81398 0.76132 0.58367 0.90718 0.72948 0.94187 0.06417 0.06695 0.15794 1.17427 0.81426 0.72722 0.62717 0.86048 0.89347 0.91780 0.08360 0.13935 0.17330 1.17468 0.81397 0.79885 0.32284 0.83936 0.77369 0.83016 0.07825 0.08960 0.03579 1.17425 0.81443 0.72464 0.68379 0.91048 0.87595 0.91689 0.20903 0.15392 0.21241 1.17420 0.81429 0.72780 0.71517 0.91267 0.89655 0.92876 0.20302 0.17651 0.22350 0.51154 0.22597 0.51397 0.26409 0.51165 0.27471 0.51070 0.26476 0.51059 0.27254 0.51012 0.27010 0.51013 0.26490 0.50326 0.26312 0.50216 0.25075 0.50532 0.23588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.275459 -0.199889 -0.031060 -0.200952 -0.410923 0.242802 -0.675791 -0.772469 0.262488 0.221940 0.213643 0.224539 0.216869 0.219774 0.224969 0.233623 0.247089 0.258807 0.00000 -7.44731660e-01 1.19618630e+00 8.03435418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8929 3.0404 2.0421 4.1228 -44.2762 -50.1464 -51.2891 3.4417 5.5621 2.2463 4.2944 -1.5758 -2.7186 3.4417 5.5621 2.2463 26.1071 -21.1208 26.4511 13.4340 -7.2177 14.8630 2.2172 -9.6124 4.5557 -0.8209 -1101.2725 -316.7916 -196.0538 -49.2982 15.7048 -58.0062 10.1625 22.6644 7.7867 -236.6823 -233.5164 -86.7588 1.6509 0.3455 -23.0335 0 -384.5419857 4.77E-9 9.468E-5 3.1927556,-1.1715796,-2.021176,2.5588527,4.1352947,1.6700435 C01 [X(C6H10O2)] -0.7447317 1.1961863 0.8034354 @ -0.000030066 -0.000033489 0.000060357 0.000031957 -0.000078685 0.000143067 -0.000225260 -0.000172169 -0.000248900 0.000384287 0.000033353 0.000123006 -0.000010993 0.000085237 0.000040891 -0.000258975 0.000117713 -0.000156183 0.000002556 -0.000028215 0.000012846 0.000071570 0.000081422 0.000040249 0.000039916 0.000067596 0.000013371 0.000019062 0.000003741 -0.000030367 -0.000021174 0.000007688 -0.000000141 -0.000007029 -0.000041505 0.000008594 -0.000005323 0.000013387 0.000001736 -0.000002937 0.000001412 0.000003812 -0.000008974 -0.000001439 0.000003730 -0.000014548 -0.000039518 0.000009064 0.000010836 -0.000041609 -0.000021835 0.000025099 0.000025082 -0.000003297 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000028430 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8939.inp" -scrdir="/scratch/" chk=000028430-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 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 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| 0.000400 0.000109 0.074835 0.019053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.980343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.1928446276 100 232 100 31 31 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 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.996829 0.000000 1.503943 2.958725 0.000000 1.519544 2.418664 1.508476 0.000000 2.579122 4.429451 1.516308 2.640555 0.000000 2.569480 1.259394 2.617017 1.515237 3.961233 0.000000 3.899798 4.957374 2.534109 3.472416 1.547079 4.523489 0.000000 3.798378 2.443062 3.937984 2.577142 5.085029 1.520221 5.481074 0.000000 2.170295 2.609516 1.100022 2.212337 2.245254 2.749016 2.891478 4.204656 0.000000 2.196274 3.363750 2.249954 1.098762 2.846702 2.237116 3.580473 2.709951 3.151849 0.000000 2.704659 4.943258 2.151720 2.756257 1.106294 4.236621 2.195622 5.148026 3.127040 2.561285 0.000000 2.968671 5.034811 2.144622 3.480138 1.107164 4.754931 2.187371 6.003085 2.587820 3.802734 1.775580 0.000000 4.118721 4.791202 2.821951 3.287596 2.203746 4.190687 1.105569 4.887822 3.257839 3.205322 2.555131 3.113356 0.000000 4.277556 4.849466 2.794401 3.893611 2.203829 4.684710 1.105573 5.756287 2.710550 4.251565 3.119319 2.559830 1.786273 0.000000 4.742804 6.052724 3.492734 4.434637 2.196347 5.577898 1.104301 6.472719 3.900235 4.391343 2.546779 2.520889 1.786508 1.784742 0.000000 4.262778 3.182991 4.119380 2.828508 5.011557 2.174221 5.151996 1.107194 4.481113 2.661055 5.010841 6.033656 4.380365 5.500731 6.070323 0.000000 3.857815 3.149617 4.349472 2.864206 5.438320 2.165992 6.037671 1.107198 4.789554 2.763907 5.306134 6.324513 5.482936 6.451820 6.967409 1.777934 0.000000 4.629633 2.582680 4.744110 3.510432 5.984132 2.163192 6.296764 1.100354 4.803679 3.785054 6.154117 6.862312 5.699990 6.429146 7.325594 1.803094 1.801914 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:4.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s6;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 3.5463199 1.1040114 1.0244380 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= 2346 NPrTT= 11826 LenC2= 2273 LenP2D= 8277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.56D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.347861495015 -384.409520880826 -0.061659385811 -384.469585220252 -0.060064339426 -384.133625130474 0.335960089778 -384.514044981825 -0.380419851352 -384.538966573296 -0.024921591471 -384.541891353453 -0.002924780157 -384.541921516228 -0.000030162775 -384.541924881864 -0.000003365636 -384.541986979829 -0.000062097964 -384.541986891631 0.000000088197 -384.541987029644 -0.000000138012 -384.541987040717 -0.000000011073 -384.541987043970 -0.000000003253 -384.541987044039 -0.000000000069 -384.541987044054 -0.000000000015 -384.541987044062 -0.000000000008 -384.541987044 17 3.827133337989e+02 -1.630474979032e+03 4.970268135611e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13739603. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13735040. 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= 5050 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= 3.75D-15 1.75D-09 XBig12= 8.01D+01 4.74D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 3.17D+01 1.27D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 1.11D-01 6.36D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 2.97D-05 7.62D-04. 27 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 9.76D-10 4.82D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 3.73D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.044 -4.259 60.566 1.892 -3.411 63.821 116.567 -7.707 105.179 -0.955 -9.096 121.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT320.100S Wed May 3 22:52:07 2017 -18.78357 -18.76564 -10.00152 -9.96478 -9.96390 -9.91163 -9.91021 -9.89883 -0.97762 -0.95363 -0.71601 -0.70044 -0.62960 -0.60208 -0.53664 -0.49988 -0.44154 -0.43292 -0.40788 -0.40090 -0.38954 -0.37501 -0.36513 -0.34742 -0.33639 -0.32328 -0.31423 -0.31283 -0.27195 -0.23011 -0.20638 -0.08803 0.03476 0.05281 0.07883 0.09407 0.10809 0.11244 0.11991 0.13091 0.14375 0.15486 0.16474 0.17035 0.17433 0.18440 0.20123 0.23160 0.23440 0.24564 0.25241 0.26126 0.27148 0.29031 0.30813 0.31999 0.33222 0.35207 0.36053 0.37641 0.38964 0.42411 0.44193 0.45056 0.45499 0.50445 0.51726 0.57313 0.62392 0.68614 0.74154 0.76031 0.81157 0.83694 0.84885 0.88012 0.89013 0.91011 0.96699 0.97836 1.03894 1.04963 1.06159 1.07472 1.08389 1.11462 1.15873 1.25222 1.31345 1.34668 1.60095 1.65789 22.35479 22.47233 22.56282 22.60217 22.61890 22.64436 41.48517 41.52180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.275460 -0.199885 -0.031058 -0.200957 -0.410941 0.242802 -0.675749 -0.772478 0.262477 0.221914 0.213634 0.224561 0.216861 0.219765 0.224968 0.233637 0.247097 0.258811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.275460 -0.199885 0.231419 0.020958 0.027254 0.242802 -0.014155 -0.032932 0.00000 5.56145151e-01 1.30401665e+00 -7.88249418e-01 8.40435692e+01 -4.25895304e+00 6.05664024e+01 1.89200084e+00 -3.41088229e+00 6.38214892e+01 -11.9426 -0.0006 0.0003 0.0008 5.9641 14.0401 39.6587 89.6487 112.8207 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 39.5586 89.6132 112.8059 127.1963 166.4896 224.4643 275.7006 341.5346 386.1248 433.8583 565.1022 582.4224 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