Gaussian 09 GINC-KIMIK2033 CBGUSER 000000696 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.01176099999992 0 1 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6462.inp" -scrdir="/scratch/" chk=000000696.chk nprocshared=4 mem=7GB #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 000000696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 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 R21 1 1 1 1 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 2 6 7 9 12 10 18 11 19 13 20 21 22 13 11 12 14 13 15 16 17 1.6186 1.6172 1.6171 1.5007 1.4181 1.4274 0.9725 1.4264 0.9726 1.3571 0.9809 0.9809 0.9808 1.2243 1.5342 1.5251 1.0972 1.5167 1.095 1.0959 1.0956 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 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 A33 2 2 2 6 6 7 1 10 11 13 1 1 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 10 10 16 5 5 8 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 7 9 7 9 9 12 18 19 20 21 22 11 12 14 12 14 14 10 13 15 13 15 15 10 16 17 16 17 17 8 11 11 103.7396 102.8773 114.9958 103.2942 115.3171 114.9788 118.4537 107.6888 107.4601 111.9046 118.9334 118.9378 110.019 107.983 107.1842 115.01 107.8033 108.5659 107.5947 106.7895 108.1027 113.4065 111.6916 109.0014 111.2914 109.3488 109.8377 109.4233 110.1284 106.6981 122.9009 112.3933 124.7024 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 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 6 7 9 2 7 9 2 6 9 1 1 1 18 18 18 19 19 19 20 20 3 3 3 12 12 12 14 14 14 3 3 3 11 11 11 14 14 14 4 4 10 10 15 15 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 6 6 6 7 7 7 12 12 12 10 10 10 11 11 11 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 21 21 21 22 22 22 10 16 17 11 12 14 10 13 15 8 11 4 13 15 4 13 15 4 13 15 2 16 17 2 16 17 2 16 17 5 8 5 8 5 8 53.1515 -54.2298 -179.9994 175.4475 -77.4837 48.8005 -173.8206 78.4596 -48.04 -179.9962 -58.9909 57.78 175.0796 -58.6685 58.1246 172.1194 -65.8086 51.3484 -0.2711 -179.63 61.6126 -56.258 -179.9007 -60.566 -178.4366 57.9206 178.1806 60.31 -63.3327 178.5347 57.5731 -59.4097 -58.1955 -179.1572 63.86 62.6416 -58.3201 -175.3028 175.0772 -4.2681 -66.5857 114.069 58.5157 -120.8295 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-06 108 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4512 LenP2D= 14896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.48D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00162 0.00248 0.00321 0.00533 0.00988 0.01105 0.01685 0.02261 0.04012 0.04496 0.04964 0.05317 0.05703 0.06166 0.07144 0.07895 0.08208 0.08690 0.10673 0.11158 0.12174 0.12686 0.13596 0.13958 0.14228 0.15995 0.16225 0.16582 0.16937 0.18379 0.19504 0.19740 0.22602 0.23864 0.25807 0.26069 0.27450 0.29895 0.30964 0.32642 0.33716 0.34071 0.34346 0.34676 0.34777 0.39835 0.40539 0.42248 0.43364 0.46836 0.49745 0.51268 0.52147 0.52806 0.54541 0.56544 0.70337 0.91481 2.23079 RFO step: Lambda=-2.50539735D-08. 1 2 0.00056131 0.00000085 0.00000086 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A33 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 3.31809 3.25649 3.17463 2.98836 2.79327 2.77815 1.86942 2.76386 1.88167 2.60792 1.88058 1.87326 1.95840 2.36340 2.91988 2.91570 2.09541 2.88880 2.08502 2.08825 2.08875 1.82558 1.81578 1.92695 1.73408 2.00578 2.12294 2.09175 1.92407 1.91082 1.93007 1.97147 2.04563 1.85470 1.92514 1.94092 1.95368 1.86605 1.92191 1.96256 1.87014 1.88332 1.93262 1.89166 1.92303 1.89025 1.87087 1.95618 1.92578 1.91151 1.90896 2.17588 1.95751 2.14978 1.13729 -0.67408 -2.97890 1.90476 -2.50616 -0.21092 -0.51154 -2.39173 1.67326 2.15760 -2.04778 0.04695 2.96060 -1.20154 0.93604 -1.85521 0.27220 2.34269 -0.02956 3.11687 1.25921 -0.83232 -2.94355 -0.84350 -2.93502 1.23693 -2.94955 1.24211 -0.86912 -2.98969 1.25071 -0.85158 -0.92849 -2.97128 1.20962 1.14479 -0.89799 -3.00028 3.03624 -0.10061 -1.10089 2.04545 0.99166 -2.14519 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00004 0.00001 -0.00002 -0.00007 0.00003 -0.00001 0.00001 -0.00006 -0.00012 0.00001 -0.00003 0.00001 0.00002 -0.00007 -0.00003 0.00002 0.00006 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 -0.00007 0.00008 -0.00002 0.00004 0.00005 0.00001 0.00019 0.00007 -0.00006 0.00005 0.00000 -0.00001 -0.00005 -0.00011 0.00003 -0.00006 0.00004 0.00008 0.00002 0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00008 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00006 0.00055 0.00056 0.00050 0.00030 0.00027 0.00026 -0.00009 -0.00008 -0.00015 -0.00192 -0.00192 -0.00198 -0.00064 -0.00064 -0.00064 0.00014 0.00018 -0.00010 -0.00009 -0.00019 -0.00007 -0.00006 -0.00016 -0.00001 0.00000 -0.00010 -0.00009 -0.00015 -0.00004 -0.00005 -0.00010 0.00001 -0.00009 -0.00014 -0.00003 0.00042 0.00046 0.00034 0.00038 0.00047 0.00051 0.00002 0.00006 0.00004 -0.00001 0.00009 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00009 -0.00009 -0.00014 0.00011 0.00002 0.00007 -0.00006 0.00003 0.00001 0.00002 -0.00014 0.00000 -0.00011 -0.00002 0.00007 0.00004 0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00006 0.00018 0.00015 -0.00060 -0.00054 -0.00056 -0.00018 -0.00019 -0.00021 -0.00019 -0.00022 -0.00017 -0.00126 -0.00124 -0.00129 -0.00001 0.00002 -0.00003 0.00011 0.00014 -0.00015 -0.00015 -0.00010 -0.00005 -0.00006 -0.00001 -0.00016 -0.00016 -0.00011 0.00010 0.00015 0.00010 0.00007 0.00012 0.00007 0.00018 0.00023 0.00018 0.00017 0.00020 0.00020 0.00023 0.00017 0.00020 -0.00034 0.00010 0.00006 -0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00006 -0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00005 0.00001 -0.00003 0.00000 0.00005 0.00009 -0.00008 -0.00013 0.00013 -0.00005 0.00014 -0.00007 0.00008 0.00006 0.00003 0.00004 0.00007 -0.00017 0.00003 0.00007 0.00003 -0.00002 -0.00009 0.00001 -0.00003 0.00006 0.00007 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00007 0.00016 0.00021 -0.00005 0.00002 -0.00006 0.00012 0.00008 0.00005 -0.00028 -0.00031 -0.00033 -0.00318 -0.00316 -0.00327 -0.00065 -0.00062 -0.00067 0.00025 0.00032 -0.00025 -0.00024 -0.00029 -0.00012 -0.00012 -0.00016 -0.00016 -0.00016 -0.00020 0.00001 0.00000 0.00006 0.00003 0.00002 0.00008 0.00010 0.00009 0.00015 0.00059 0.00066 0.00053 0.00060 0.00064 0.00071 3.31775 3.25659 3.17469 2.98833 2.79329 2.77819 1.86940 2.76388 1.88161 2.60784 1.88058 1.87324 1.95840 2.36341 2.91983 2.91569 2.09541 2.88885 2.08504 2.08822 2.08875 1.82563 1.81587 1.92686 1.73395 2.00591 2.12289 2.09189 1.92400 1.91090 1.93013 1.97150 2.04567 1.85477 1.92497 1.94096 1.95375 1.86608 1.92190 1.96247 1.87015 1.88330 1.93268 1.89173 1.92300 1.89028 1.87088 1.95620 1.92574 1.91152 1.90894 2.17589 1.95753 2.14976 1.13736 -0.67392 -2.97868 1.90471 -2.50615 -0.21098 -0.51142 -2.39165 1.67331 2.15732 -2.04808 0.04662 2.95741 -1.20470 0.93276 -1.85587 0.27158 2.34202 -0.02931 3.11719 1.25896 -0.83256 -2.94384 -0.84362 -2.93514 1.23677 -2.94971 1.24195 -0.86933 -2.98968 1.25071 -0.85152 -0.92847 -2.97126 1.20969 1.14489 -0.89790 -3.00014 3.03683 -0.09994 -1.10035 2.04606 0.99229 -2.14448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000014 0.003439 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.452346e-08 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 R21 1 1 1 1 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 2 6 7 9 12 10 18 11 19 13 20 21 22 13 11 12 14 13 15 16 17 1.7559 1.7233 1.6799 1.5814 1.4781 1.4701 0.9893 1.4626 0.9957 1.38 0.9952 0.9913 1.0363 1.2507 1.5451 1.5429 1.1088 1.5287 1.1033 1.1051 1.1053 -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 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 A33 2 2 2 6 6 7 1 10 11 13 1 1 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 10 10 16 5 5 8 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 7 9 7 9 9 12 18 19 20 21 22 11 12 14 12 14 14 10 13 15 13 15 15 10 16 17 16 17 17 8 11 11 104.5981 104.0366 110.406 99.3554 114.9228 121.6353 119.8483 110.2412 109.4819 110.5849 112.957 117.206 106.2667 110.3023 111.2068 111.9375 106.9168 110.1176 112.4462 107.1511 107.9065 110.7309 108.384 110.1818 108.3032 107.1928 112.0807 110.3391 109.5216 109.3756 124.6689 112.1572 123.1732 -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|-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 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 6 7 9 2 7 9 2 6 9 1 1 1 18 18 18 19 19 19 20 20 3 3 3 12 12 12 14 14 14 3 3 3 11 11 11 14 14 14 4 4 10 10 15 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 2 2 6 6 6 7 7 7 12 12 12 10 10 10 11 11 11 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 12 12 12 21 21 21 22 22 22 10 16 17 11 12 14 10 13 15 8 11 4 13 15 4 13 15 4 13 15 2 16 17 2 16 17 2 16 17 5 8 5 8 5 65.1621 -38.622 -170.6782 109.1348 -143.5926 -12.0849 -29.309 -137.0362 95.8708 123.6213 -117.3289 2.6898 169.6296 -68.8432 53.6309 -106.2958 15.5959 134.2261 -1.6935 178.5834 72.1472 -47.6883 -168.6531 -48.3288 -168.1644 70.8709 -168.9969 71.1676 -49.7971 -171.2967 71.6604 -48.792 -53.1987 -170.2416 69.306 65.5917 -51.4512 -171.9036 173.9636 -5.7643 -63.0762 117.1959 56.8177 -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|-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 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618631 0.000000 4.999840 3.650943 0.000000 4.766724 3.510591 2.817087 0.000000 6.344524 4.737100 3.537041 3.582624 0.000000 1.617170 2.545312 5.147066 5.711210 7.015246 0.000000 1.617069 2.530128 5.153252 4.517236 6.947796 2.536302 0.000000 6.943752 5.421830 3.471675 2.651609 2.268335 7.733232 7.027143 0.000000 1.500665 2.631489 6.263875 5.714171 6.984950 2.634917 2.629905 7.778790 0.000000 3.951349 2.430518 1.427382 2.389924 3.023091 4.377456 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74215 1.22747 0.95175 1.02962 1.03416 0.08755 1.83206 1.83361 1.83023 0.16469 0.16440 0.16580 0.58824 0.60576 0.56427 0.31228 0.17988 0.26989 1.13222 0.85953 0.92416 0.94966 1.03249 1.14531 1.30799 0.28576 0.37337 0.50699 1.13230 0.85948 0.94451 0.91429 1.21833 0.97058 1.27150 0.45580 0.19648 0.45050 1.13230 0.85949 0.94380 0.91426 1.32844 1.16016 0.97373 0.50422 0.37383 0.22888 1.13228 0.85946 0.95024 0.86585 1.12139 1.25575 1.10350 0.32042 0.49693 0.29797 1.13215 0.85970 0.92082 0.93519 1.06707 1.17578 1.27337 0.33904 0.46035 0.53107 1.13216 0.85968 0.92197 0.93595 1.12923 1.30823 1.07728 0.41904 0.55644 0.34667 1.13251 0.85917 0.97851 0.83581 1.16959 1.01997 1.20096 0.28296 0.36024 0.35622 1.13259 0.85911 0.96167 0.97842 1.13674 1.04705 1.19574 0.44560 0.35358 0.47870 1.17436 0.81402 0.74449 0.54927 0.85312 0.76877 0.95805 0.03635 0.00607 0.17907 1.17432 0.81402 0.74711 0.56983 0.89793 0.95482 0.74874 0.06569 0.18211 -0.00091 1.17432 0.81411 0.74734 0.62733 0.85791 0.77299 1.00049 0.05137 0.08718 0.18121 1.17459 0.81387 0.81280 0.19889 0.94015 0.72909 0.79568 0.12192 0.16948 0.10810 0.51950 0.25395 0.51348 0.22343 0.51940 0.25604 0.51055 0.19934 0.49903 0.15385 0.49692 0.14463 0.47629 0.13706 0.46465 0.12261 0.46523 0.12373 3.1062 -2.1488 -1.1440 3.9465 -68.8623 -82.8335 -81.1283 -22.1411 17.8910 8.3960 8.7458 -5.2255 -3.5203 -22.1411 17.8910 8.3960 49.0359 -24.3217 9.3200 -51.7499 -39.1718 -9.6163 -20.9482 4.6000 -1.1657 2.8599 -2907.2577 -440.3788 -384.5784 -380.2762 350.4415 -56.1571 28.4131 33.5289 11.0579 -741.2786 -549.7429 -138.5274 16.3600 9.5218 -21.6720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755855 0.000000 5.012329 3.745963 0.000000 3.542664 3.237665 2.996055 0.000000 6.049694 4.817372 3.274524 3.645840 0.000000 1.723259 2.752793 5.665415 4.730950 7.375225 0.000000 1.679943 2.708524 4.660779 2.558154 5.852580 2.594808 0.000000 6.054887 5.310649 3.328300 2.670242 2.330723 7.303018 5.221224 0.000000 1.581369 2.742268 6.253569 4.542998 6.628364 2.786944 2.847767 6.852855 0.000000 3.870638 2.449070 1.470135 2.500454 2.964635 4.775877 3.849066 3.490597 4.948213 0.000000 3.825849 2.879730 2.412737 1.462574 2.415106 5.120073 3.455800 2.448116 4.669385 1.545133 0.000000 2.802033 1.478135 2.473054 2.912982 4.446950 3.345017 3.072303 4.747894 4.104853 1.542923 2.559172 0.000000 5.335150 4.360961 2.749464 2.407209 1.380050 6.636212 4.821468 1.250660 6.076288 2.529137 1.528687 3.897140 0.000000 4.390155 2.747880 2.137804 3.413885 2.719024 5.341869 4.685677 3.971571 5.235168 1.108846 2.148037 2.187932 2.827216 0.000000 3.489272 2.616952 3.361275 2.085382 2.676058 4.999514 3.457440 3.173872 3.988359 2.163365 1.103346 2.874217 2.172109 2.386911 0.000000 3.476388 2.090852 2.831108 3.985052 5.059492 3.609958 3.993604 5.601539 4.722285 2.187920 3.510890 1.105053 4.709302 2.478261 3.803558 0.000000 2.812718 2.152894 2.638507 2.675760 4.997730 3.095985 2.575280 4.779223 4.322023 2.177641 2.877849 1.105319 4.179990 3.094843 3.383901 1.803696 0.000000 5.488442 4.100409 0.989256 3.927033 3.899282 5.928918 5.317332 4.232499 6.759732 2.036235 3.288006 2.738227 3.620508 2.385747 4.128585 2.694283 2.992646 0.000000 4.491661 4.194266 3.128745 0.995738 3.697013 5.585297 3.330251 2.105504 5.493762 3.059300 2.025344 3.681459 2.327127 3.974323 2.812807 4.689723 3.335144 4.097988 0.000000 7.006091 5.804887 3.901508 4.367826 0.995160 8.331475 6.709214 2.443457 7.573599 3.853559 3.290812 5.369060 1.964846 3.620327 3.603594 5.952690 5.858289 4.478319 4.229448 0.000000 2.298875 3.354409 6.537914 5.620103 8.111768 0.991284 3.419766 8.177919 2.835059 5.570950 5.927368 4.137337 7.454986 6.016606 5.682542 4.275367 4.023737 6.752272 6.504643 9.086234 0.000000 2.342678 2.769023 3.963481 1.535587 4.968461 3.458047 1.036339 4.190759 3.437377 3.234029 2.592205 2.864099 3.855810 4.133986 2.757589 3.917402 2.414160 4.739300 2.312248 5.778567 4.324400 0.000000 1.3735248 0.3596024 0.3404668 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4576 LenP2D= 15221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.90D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1099.30248219029 -1099.46926703475 -0.166784844462 -1099.59273003858 -0.123463003832 -1098.47495417096 1.117775867628 -1099.77445738064 -1.299503209688 -1099.84187519725 -0.067417816605 -1099.85752868398 -0.015653486735 -1099.86292802586 -0.005399341874 -1099.86346588397 -0.000537858113 -1099.86348502104 -0.000019137065 -1099.86352586330 -0.000040842264 -1099.86352585406 0.000000009241 -1099.86352606186 -0.000000207803 -1099.86352613852 -0.000000076660 -1099.86352616785 -0.000000029326 -1099.86352616916 -0.000000001312 -1099.86352616926 -0.000000000104 -1099.86352616930 -0.000000000037 -1099.86352617 18 1.097070153303e+03 -4.626943245206e+03 1.415507206696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22207224e+00 -8.45400948e-01 -4.50078366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006505213 0.011307354 -0.002298496 -0.022863264 0.019309114 -0.014568006 -0.019755309 -0.008248098 0.017827499 0.016035869 -0.012991399 0.016656164 0.012122312 0.007307432 -0.028838724 0.015713362 -0.050901872 -0.029941400 -0.002503613 -0.017207051 0.057530117 -0.027753350 -0.001422371 0.023120175 0.038854003 0.072175319 -0.019673780 0.005922993 0.016334764 -0.017947010 0.002875354 -0.006279530 0.006312185 -0.018143054 -0.024134660 0.015649806 0.012091403 -0.006527316 -0.005450701 0.002342354 0.010408907 -0.008709877 0.006806497 0.004819676 -0.014586103 0.001372906 -0.006984855 -0.007623358 -0.003913988 -0.000014723 0.007661839 0.003459995 -0.014531191 -0.007413908 -0.007037115 0.007966729 0.013097347 -0.011247107 -0.000056343 -0.001713264 0.002174163 -0.002090372 -0.004630387 -0.000049197 0.001760486 0.005539882 0.072175319 0.018688773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.92767434129 -1099.92768435759 -0.000010016306 -1099.92768313914 0.000001218452 -1099.92768461119 -0.000001472051 -1099.92768462920 -0.000000018008 -1099.92768464147 -0.000000012274 -1099.92768464317 -0.000000001700 -1099.92768464320 -0.000000000024 -1099.92768464322 -0.000000000022 -1099.92768464 9 1.095674575278e+03 -4.651153552723e+03 1.428313424153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -76.524665 -18.853346 -18.820587 -18.810756 -18.801793 -18.800455 -18.798121 -18.778785 -18.748765 -10.080300 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74226 1.22732 0.95368 1.02828 1.04298 0.22238 1.82950 1.83073 1.82823 0.16567 0.16481 0.16606 0.54844 0.57287 0.53585 0.28905 0.19696 0.28609 1.13245 0.85936 0.93804 0.95530 1.09651 1.12926 1.16832 0.38490 0.39346 0.45421 1.13234 0.85948 0.94372 0.92314 1.21864 1.02467 1.19564 0.46632 0.25712 0.43099 1.13217 0.85974 0.92275 0.91337 1.14185 1.36655 0.97771 0.45143 0.54756 0.24956 1.13234 0.85939 0.95446 0.88399 1.05770 1.25657 1.13896 0.26031 0.49353 0.36051 1.13239 0.85947 0.94076 0.95227 1.04013 1.13485 1.25728 0.31642 0.49746 0.53168 1.13232 0.85950 0.93466 0.95269 1.10676 1.28527 1.05762 0.38079 0.56470 0.42214 1.13256 0.85914 0.97840 0.85774 1.23553 1.03579 1.09953 0.38835 0.37911 0.26668 1.13275 0.85900 0.97158 0.99621 1.14416 1.00447 1.15871 0.47457 0.38062 0.47599 1.17447 0.81407 0.74797 0.54697 0.83248 0.78741 0.92038 0.04547 0.02499 0.15563 1.17440 0.81402 0.74684 0.57174 0.86680 0.95258 0.74856 0.07818 0.14327 0.02229 1.17442 0.81414 0.74532 0.63030 0.80028 0.80679 0.97668 0.03201 0.12228 0.23322 1.17464 0.81391 0.81074 0.22177 0.90431 0.71936 0.80745 0.12589 0.16335 0.07309 0.51152 0.24672 0.50510 0.18855 0.51396 0.25677 0.50630 0.22847 0.48536 0.15555 0.45356 0.13221 0.46799 0.13233 0.46891 0.13490 0.42381 0.12396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P O O O O O O O O C C C C H H H H H H H H H 1.368825 -0.511797 -0.452072 -0.562696 -0.397769 -0.662709 -0.696442 -0.232822 -0.598047 -0.049845 -0.118679 -0.335441 0.185470 0.241759 0.306351 0.229272 0.265227 0.359090 0.414221 0.399681 0.396194 0.452231 0.00000 -2.01617157e+00 -1.29893591e+00 -1.07734886e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1246 -3.3016 -2.7383 6.6828 -80.8301 -82.5157 -87.5740 -10.8006 3.7351 6.1087 2.8098 1.1243 -3.9340 -10.8006 3.7351 6.1087 -119.3657 -43.1265 -11.2956 -72.9539 -28.2168 -52.6456 -47.9719 -12.5923 -16.6466 13.2248 -2400.3101 -511.4821 -429.6073 -217.5852 64.4605 11.1828 -9.7576 -16.5218 -37.0930 -655.8714 -633.1085 -164.8338 8.3644 28.6618 12.5034 0 -1099.9276846 6.802E-9 1.517E-5 2.0890007,0.8358605,-2.9248613,-8.0299518,2.7769242,4.5416699 C01 [X(C4H9O8P1)] -2.0161716 -1.2989359 -1.0773489 @ 0.000004990 0.000011721 -0.000037875 0.000029409 0.000020875 -0.000003987 0.000009096 -0.000027650 0.000029461 -0.000028609 -0.000005545 0.000006325 0.000004162 -0.000008276 0.000025313 -0.000001648 0.000002245 0.000000250 0.000047458 -0.000006839 0.000014314 0.000002769 0.000009566 -0.000002402 -0.000021856 -0.000011668 -0.000005286 0.000015240 0.000034326 -0.000003226 0.000000440 -0.000006496 -0.000020313 -0.000009455 -0.000027062 0.000009926 -0.000026097 0.000003646 -0.000008147 -0.000001763 -0.000010211 0.000004385 0.000006245 0.000004328 0.000001182 -0.000007245 0.000003377 0.000002612 -0.000004041 -0.000001182 0.000002502 -0.000011667 0.000011581 -0.000002970 0.000018190 0.000009259 -0.000010770 0.000004535 0.000003241 -0.000004718 -0.000004231 -0.000015450 0.000004132 -0.000025923 0.000006214 -0.000000708 207.01176099999992 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000000696 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H9O8P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.01176099999992 0 1 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18097.inp" -scrdir="/scratch/" chk=000000696-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 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| 0.000233 0.000064 0.051827 0.014358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.701033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.2378894460 156 360 156 56 56 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755855 0.000000 5.012330 3.745963 0.000000 3.542665 3.237666 2.996055 0.000000 6.049695 4.817373 3.274524 3.645840 0.000000 1.723258 2.752792 5.665415 4.730950 7.375225 0.000000 1.679943 2.708524 4.660780 2.558155 5.852580 2.594808 0.000000 6.054887 5.310649 3.328299 2.670241 2.330722 7.303017 5.221224 0.000000 1.581369 2.742267 6.253569 4.542999 6.628364 2.786943 2.847766 6.852855 0.000000 3.870638 2.449070 1.470136 2.500453 2.964636 4.775876 3.849066 3.490597 4.948213 0.000000 3.825849 2.879730 2.412737 1.462574 2.415106 5.120072 3.455800 2.448116 4.669385 1.545133 0.000000 2.802033 1.478135 2.473054 2.912983 4.446951 3.345016 3.072303 4.747894 4.104853 1.542923 2.559173 0.000000 5.335150 4.360962 2.749463 2.407209 1.380049 6.636212 4.821468 1.250659 6.076288 2.529138 1.528687 3.897141 0.000000 4.390155 2.747881 2.137803 3.413886 2.719025 5.341869 4.685678 3.971571 5.235168 1.108846 2.148037 2.187933 2.827216 0.000000 3.489273 2.616953 3.361275 2.085382 2.676058 4.999514 3.457440 3.173871 3.988360 2.163365 1.103346 2.874218 2.172109 2.386911 0.000000 3.476388 2.090852 2.831108 3.985052 5.059492 3.609958 3.993604 5.601538 4.722285 2.187919 3.510890 1.105053 4.709302 2.478261 3.803558 0.000000 2.812719 2.152895 2.638507 2.675760 4.997730 3.095985 2.575281 4.779222 4.322023 2.177640 2.877849 1.105319 4.179990 3.094844 3.383901 1.803695 0.000000 5.488442 4.100409 0.989256 3.927033 3.899282 5.928918 5.317333 4.232499 6.759731 2.036235 3.288007 2.738227 3.620508 2.385747 4.128585 2.694283 2.992646 0.000000 4.491662 4.194267 3.128746 0.995738 3.697013 5.585297 3.330251 2.105504 5.493762 3.059301 2.025345 3.681459 2.327127 3.974323 2.812808 4.689723 3.335144 4.097988 0.000000 7.006092 5.804888 3.901508 4.367826 0.995160 8.331475 6.709214 2.443457 7.573600 3.853559 3.290813 5.369060 1.964846 3.620327 3.603594 5.952689 5.858289 4.478318 4.229449 0.000000 2.298875 3.354409 6.537915 5.620104 8.111769 0.991284 3.419767 8.177919 2.835059 5.570950 5.927368 4.137337 7.454987 6.016607 5.682543 4.275367 4.023738 6.752272 6.504643 9.086234 0.000000 2.342678 2.769022 3.963480 1.535587 4.968461 3.458047 1.036340 4.190758 3.437377 3.234028 2.592205 2.864099 3.855810 4.133986 2.757588 3.917402 2.414160 4.739299 2.312248 5.778567 4.324401 0.000000 C4H9O8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:12,10,11,13,3,4,5,8,6,7,9,2,1/E:(9,10)/CRV:4.3,8.1,11.1,13.4/rA:22P4OOOOOOO1O1CCCC3HHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s5s8s11;s10;s11;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3735250 0.3596024 0.3404668 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= 5050 NPrTT= 25499 LenC2= 4576 LenP2D= 15221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.90D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1099.38622901285 -1099.52499048671 -0.138761473864 -1099.50190216697 0.023088319746 -1098.64834319148 0.853558975490 -1098.64837905284 -0.000035861363 -1098.06362936471 0.584749688135 -1098.96697085067 -0.903341485960 -1095.84052855327 3.126442297400 -1099.72637889976 -3.885850346497 -1099.87395551561 -0.147576615845 -1099.91472137011 -0.040765854499 -1099.92491084023 -0.010189470127 -1099.92726684235 -0.002356002114 -1099.92762390680 -0.000357064449 -1099.92766717400 -0.000043267201 -1099.92767841567 -0.000011241677 -1099.92767879575 -0.000000380079 -1099.92767883887 -0.000000043121 -1099.92767884603 -0.000000007155 -1099.92767884813 -0.000000002100 -1099.92767884829 -0.000000000159 -1099.92767884827 0.000000000013 -1099.92767885 22 1.095674573162e+03 -4.651153517616e+03 1.428313376160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017915. IVT= 94666 IEndB= 94666 NGot= 2818572288 MDV= 2743489242 LenX= 2743489242 LenY= 2743464465 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.12D-15 1.45D-09 XBig12= 1.24D+02 4.88D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.12D-15 1.45D-09 XBig12= 5.18D+01 1.74D+00. 66 vectors produced by pass 2 Test12= 8.12D-15 1.45D-09 XBig12= 1.36D-01 4.64D-02. 66 vectors produced by pass 3 Test12= 8.12D-15 1.45D-09 XBig12= 2.13D-04 1.40D-03. 54 vectors produced by pass 4 Test12= 8.12D-15 1.45D-09 XBig12= 3.18D-08 1.44D-05. 8 vectors produced by pass 5 Test12= 8.12D-15 1.45D-09 XBig12= 2.21D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 8.12D-15 1.45D-09 XBig12= 5.06D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.905 -1.577 82.154 3.629 0.365 81.234 166.827 -5.753 143.619 18.145 2.711 177.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.200S 2017-04-13T03:53:15.000+02:00 -76.52468 -18.85334 -18.82057 -18.81075 -18.80181 -18.80045 -18.79813 -18.77878 -18.74877 -10.08029 -10.01172 -9.99626 -9.97754 -6.49296 -4.70963 -4.70907 -4.70876 -1.06318 -1.00055 -0.98847 -0.97612 -0.96641 -0.94160 -0.92583 -0.88241 -0.75039 -0.68893 -0.61567 -0.59076 -0.57627 -0.53504 -0.51819 -0.49059 -0.48173 -0.46686 -0.45355 -0.44488 -0.42784 -0.40727 -0.40016 -0.39315 -0.37429 -0.36488 -0.34290 -0.33326 -0.32537 -0.31636 -0.30281 -0.29064 -0.28457 -0.28146 -0.27701 -0.27389 -0.25147 -0.24557 -0.24030 -0.08866 -0.06152 -0.01179 0.00163 0.01388 0.02687 0.03373 0.06067 0.07678 0.07905 0.09426 0.10663 0.11251 0.12076 0.13173 0.14012 0.15936 0.16056 0.18821 0.20982 0.22557 0.24714 0.26790 0.27938 0.30292 0.32595 0.32661 0.34696 0.35552 0.37188 0.39007 0.40416 0.41530 0.43934 0.44597 0.46304 0.48796 0.50125 0.52912 0.57011 0.57941 0.60774 0.61641 0.62346 0.63451 0.66198 0.66545 0.69023 0.70261 0.72852 0.73211 0.75072 0.76576 0.77232 0.78555 0.81180 0.82354 0.83150 0.85798 0.87271 0.87619 0.88580 0.90354 0.93290 0.94759 0.98047 1.01463 1.03760 1.06207 1.09041 1.10460 1.12396 1.16899 1.25569 1.28130 1.43912 1.50635 1.55999 1.59413 1.64443 1.67595 1.69386 1.78555 4.59080 4.61110 4.69355 6.13472 22.33111 22.47570 22.55078 22.57980 41.39836 41.41821 41.43472 41.45619 41.46300 41.48930 41.49539 41.56030 166.47466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P O O O O O O O O C C C C H H H H H H H H H 1.368675 -0.511733 -0.452080 -0.562745 -0.397767 -0.662661 -0.696406 -0.232829 -0.597982 -0.049777 -0.118642 -0.335446 0.185453 0.241757 0.306335 0.229260 0.265200 0.359082 0.414211 0.399698 0.396197 0.452198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O O O O C C C C 1.368675 -0.511733 -0.092998 -0.148533 0.001931 -0.266464 -0.244208 -0.232829 -0.597982 0.191980 0.187692 0.159015 0.185453 0.00000 -1.97482816e+00 1.70207010e+00 3.38630359e-01 1.17905003e+02 -1.57687127e+00 8.21538129e+01 3.62854606e+00 3.65121344e-01 8.12335353e+01 -9.3208 -7.0193 -0.0011 0.0016 0.0018 9.2684 29.7871 58.8290 75.0246 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 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1.3843 1.3297 1.4195 1.3823 1.0773 9.1321 1.0743 1.0850 1.0568 1.0855 1.1087 1.0653 1.0644 1.0668 1.0661 0.0046 0.0177 0.0203 0.0459 0.0562 0.0815 0.0858 0.0626 0.0925 0.0347 0.0724 0.3613 0.2080 0.1943 0.2945 0.6431 0.4207 0.1263 0.6642 0.5723 0.5786 0.3801 0.7537 1.7067 0.4751 1.0665 3.4073 2.0973 1.8028 0.5000 1.5668 3.9506 1.2467 0.9447 2.4412 1.8399 1.6035 2.4224 2.0771 1.0080 0.9783 1.0386 1.4158 1.2147 1.4547 1.4872 1.4469 1.6063 1.6229 1.3691 14.7460 4.9122 5.7716 5.6376 5.9969 6.1986 7.5846 7.7934 8.0814 8.1170 2.0241 0.8734 3.8169 3.1799 7.0442 4.5654 16.7918 55.0597 10.1367 107.0871 91.8794 10.4529 24.2102 45.0976 35.5096 13.3946 19.6019 168.6389 6.6829 7.9025 48.9515 64.9236 29.3582 11.3674 151.2754 14.5549 255.6774 107.1643 19.9426 235.8512 19.0788 207.7546 23.5995 9.1743 60.6925 223.3896 75.1336 210.7994 4.6250 20.8135 46.2102 1.4371 14.9078 0.3853 47.0775 39.3411 122.2450 7.9408 78.8637 13.4724 210.4539 1535.3941 17.8669 32.4652 5.5017 10.5989 102.3322 49.3184 19.5367 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