Gaussian 09 GINC-KIMIK2024 CBGUSER 000069505 EM64L-G09RevD.01 3-Jun-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 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16627.inp" -scrdir="/scratch/" chk=000069505.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 000069505 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 11 11 11 12 12 12 13 13 13 5 11 6 12 7 13 10 25 6 7 8 9 10 14 10 15 16 17 18 19 20 21 22 23 24 1.3635 1.4257 1.3623 1.4261 1.3623 1.4263 1.3611 0.9726 1.3949 1.3948 1.3949 1.3949 1.3948 1.0849 1.395 1.0874 1.0936 1.0957 1.094 1.0953 1.0954 1.095 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 5 6 7 10 1 1 6 2 2 5 3 3 5 6 6 10 7 7 10 4 4 8 1 1 1 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 13 25 6 7 7 5 8 8 5 9 9 10 14 14 10 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.9859 117.0277 117.028 108.9155 119.999 120.0038 119.9972 120.5899 119.4096 120.0005 120.5908 119.4037 120.0055 120.003 123.7048 116.2922 119.9962 119.6853 120.3184 120.0062 119.9962 119.9976 110.0487 112.2092 107.9163 110.3847 108.0068 108.134 111.6422 111.6308 107.0918 112.4219 106.8372 106.8287 110.7036 110.4942 108.2553 110.0614 108.6245 108.6365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 6 6 6 13 13 7 7 7 25 25 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 6 6 14 14 7 7 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 12 12 12 7 7 13 13 13 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 16 17 18 5 8 19 20 21 5 9 22 23 24 8 9 2 8 2 8 3 9 3 9 10 14 10 14 10 15 10 15 4 9 4 9 4 8 4 8 -60.0015 120.0105 95.9451 -27.3876 -146.4207 -179.9998 -0.0254 63.404 -63.3786 -179.9791 -89.9982 90.0003 60.622 -61.5694 179.5802 179.988 -0.0088 -0.0096 -179.9839 179.9784 0.0041 -0.0077 179.9938 -179.9957 0.0058 -179.9834 0.0211 -0.0088 179.9957 179.9904 0.049 -0.0111 -179.9525 -179.9932 0.0036 0.0025 179.9993 -179.9968 0.0064 -0.0557 179.9475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4949 LenP2D= 16996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.40D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00682 0.01323 0.01397 0.01671 0.02119 0.02157 0.02161 0.02172 0.02185 0.02193 0.02198 0.02274 0.02292 0.02442 0.02747 0.10085 0.10130 0.10183 0.10716 0.10776 0.10851 0.13255 0.15772 0.15935 0.15990 0.16003 0.16016 0.16023 0.16066 0.16144 0.16238 0.16315 0.16430 0.21169 0.23353 0.23770 0.24343 0.24985 0.24993 0.25614 0.26964 0.33746 0.34094 0.34191 0.34202 0.34214 0.34279 0.34381 0.34425 0.34561 0.34996 0.35684 0.36254 0.37088 0.38747 0.41616 0.42335 0.44281 0.45037 0.46356 0.47841 0.49249 0.51022 0.52412 0.53033 0.55182 0.56322 0.63529 RFO step: Lambda=-2.31065929D-08. 1 2 0.00083630 0.00000069 0.00000047 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A34 A35 A36 A37 A38 A39 A40 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 2.67135 2.79330 2.65474 2.76863 2.64474 2.78270 2.66221 1.86878 2.70614 2.68800 2.66307 2.68362 2.66980 2.06277 2.65391 2.06995 2.08350 2.09581 2.08108 2.09126 2.09235 2.07873 2.07983 2.09185 2.08172 2.02686 2.04860 2.11551 1.92836 2.11679 2.09643 2.06380 2.00724 2.15297 2.12282 2.20300 1.97861 2.10074 2.07043 2.14085 2.07181 2.09099 2.05561 2.13655 2.02559 2.14015 2.11743 1.92903 1.93122 1.83690 1.92140 1.92505 1.91877 1.93813 1.94400 1.83387 1.91310 1.91740 1.91599 1.94254 1.93780 1.81874 1.91125 1.93740 1.91468 -1.15730 2.10544 1.06912 -1.06386 -3.13580 -3.04988 0.07324 1.02095 -1.11661 3.09308 -0.40094 2.78488 1.24068 -0.89324 -2.95323 -3.13157 0.01591 0.09603 -3.02745 3.11867 -0.00480 -0.08027 3.01426 -3.10435 -0.00982 -3.10555 0.02053 0.01639 -3.14073 3.11283 -0.03813 0.01259 -3.13836 3.13376 -0.01363 0.00706 -3.14033 3.13475 -0.00066 0.00297 -3.13243 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00016 0.00012 -0.00002 0.00001 -0.00010 0.00012 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00004 -0.00006 0.00002 0.00010 -0.00003 0.00015 -0.00010 0.00013 -0.00011 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00001 -0.00005 -0.00004 0.00008 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00010 0.00007 0.00001 -0.00016 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00009 0.00003 0.00000 0.00002 0.00013 -0.00004 -0.00009 -0.00008 0.00006 0.00047 0.00038 0.00013 0.00022 0.00017 -0.00024 -0.00004 0.00009 0.00016 0.00014 0.00156 0.00140 -0.00024 -0.00024 -0.00035 0.00019 0.00022 -0.00014 -0.00033 -0.00006 -0.00025 0.00012 0.00029 0.00003 0.00020 -0.00007 -0.00017 0.00014 0.00004 0.00011 0.00020 -0.00005 0.00004 0.00005 0.00002 0.00015 0.00012 -0.00010 -0.00007 -0.00019 -0.00016 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00002 0.00009 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00019 0.00017 0.00031 0.00029 0.00031 -0.00001 -0.00026 0.00014 0.00011 0.00012 0.00020 0.00016 -0.00001 -0.00003 -0.00002 0.00014 0.00012 -0.00017 0.00008 -0.00016 0.00009 -0.00005 -0.00001 -0.00007 -0.00003 0.00018 0.00017 -0.00009 -0.00010 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00003 0.00002 0.00004 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00020 0.00012 -0.00001 0.00003 -0.00012 0.00014 0.00002 -0.00005 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00007 0.00002 0.00016 -0.00005 0.00024 -0.00008 0.00018 -0.00014 -0.00002 0.00002 -0.00005 0.00002 0.00008 -0.00009 0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00010 0.00007 -0.00001 -0.00015 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00005 0.00014 -0.00004 -0.00009 -0.00010 0.00005 0.00066 0.00056 0.00044 0.00051 0.00049 -0.00025 -0.00030 0.00023 0.00027 0.00026 0.00176 0.00155 -0.00025 -0.00027 -0.00037 0.00033 0.00034 -0.00031 -0.00025 -0.00022 -0.00016 0.00007 0.00028 -0.00004 0.00017 0.00011 0.00000 0.00005 -0.00006 0.00012 0.00024 -0.00007 0.00005 0.00006 0.00005 0.00017 0.00016 -0.00005 -0.00004 -0.00018 -0.00017 2.67137 2.79310 2.65486 2.76862 2.64476 2.78258 2.66236 1.86880 2.70609 2.68800 2.66307 2.68360 2.66977 2.06275 2.65387 2.06994 2.08350 2.09584 2.08108 2.09126 2.09236 2.07872 2.07987 2.09178 2.08174 2.02703 2.04854 2.11574 1.92828 2.11697 2.09628 2.06378 2.00726 2.15293 2.12285 2.20307 1.97852 2.10076 2.07039 2.14083 2.07186 2.09096 2.05564 2.13655 2.02558 2.14012 2.11747 1.92914 1.93129 1.83690 1.92125 1.92505 1.91876 1.93815 1.94402 1.83386 1.91305 1.91742 1.91600 1.94259 1.93793 1.81870 1.91115 1.93730 1.91473 -1.15664 2.10600 1.06956 -1.06335 -3.13531 -3.05012 0.07294 1.02118 -1.11634 3.09333 -0.39919 2.78644 1.24043 -0.89351 -2.95360 -3.13124 0.01624 0.09572 -3.02770 3.11845 -0.00497 -0.08020 3.01454 -3.10440 -0.00965 -3.10544 0.02052 0.01644 -3.14079 3.11295 -0.03789 0.01252 -3.13832 3.13382 -0.01358 0.00723 -3.14017 3.13470 -0.00069 0.00279 -3.13260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.003745 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.316533e-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 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 11 11 11 12 12 12 13 13 13 5 11 6 12 7 13 10 25 6 7 8 9 10 14 10 15 16 17 18 19 20 21 22 23 24 1.4136 1.4782 1.4048 1.4651 1.3995 1.4725 1.4088 0.9889 1.432 1.4224 1.4092 1.4201 1.4128 1.0916 1.4044 1.0954 1.1025 1.1091 1.1013 1.1066 1.1072 1.1 1.1006 1.107 1.1016 -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 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 A34 A35 A36 A37 A38 A39 A40 5 6 7 10 1 1 6 2 2 5 3 3 5 6 6 10 7 7 10 4 4 8 1 1 1 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 13 25 6 7 7 5 8 8 5 9 9 10 14 14 10 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.1307 117.376 121.2097 110.487 121.2833 120.1164 118.2473 115.0063 123.3563 121.6287 126.2225 113.3657 120.3636 118.6268 122.6614 118.706 119.8048 117.7776 122.4153 116.0579 122.6215 121.3197 110.5253 110.651 105.2468 110.0879 110.2974 109.9374 111.0467 111.3829 105.0728 109.6127 109.8591 109.7783 111.2992 111.0277 104.2061 109.5063 111.0051 109.7032 -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 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 11 11 5 5 5 12 12 6 6 6 13 13 7 7 7 25 25 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 6 6 14 14 7 7 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 6 6 12 12 12 7 7 13 13 13 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 16 17 18 5 8 19 20 21 5 9 22 23 24 8 9 2 8 2 8 3 9 3 9 10 14 10 14 10 15 10 15 4 9 4 9 4 8 4 -66.3082 120.6331 61.256 -60.9544 -179.6681 -174.7451 4.1966 58.4962 -63.9772 177.2201 -22.9724 159.562 71.0856 -51.179 -169.2076 -179.4256 0.9114 5.5019 -173.46 178.6866 -0.2753 -4.5993 172.7041 -177.8663 -0.5628 -177.9348 1.176 0.9388 -179.9504 178.3519 -2.1846 0.7215 -179.815 179.5511 -0.7811 0.4046 -179.9276 179.6081 -0.0376 0.1704 -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 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769893 0.000000 2.769913 4.789455 0.000000 5.514347 4.767473 4.767416 0.000000 1.363467 2.394938 2.394857 4.150879 0.000000 2.388857 1.362313 3.664273 3.658596 1.394902 0.000000 2.388836 3.664262 1.362300 3.658589 1.394811 2.415928 0.000000 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0.03661 -0.05289 0.02790 -0.00004 -0.00341 -0.04311 -0.00518 0.02980 0.03074 0.02457 0.00340 0.00815 -0.00890 0.08641 0.04327 0.03813 -0.01135 -0.01410 -0.00272 -0.00723 -0.00509 0.01053 0.01114 0.01541 0.92573 0.94298 -0.13901 0.20452 -0.11364 -0.19403 0.09710 0.09384 -0.10508 0.09583 -0.08439 0.20823 -0.16299 -0.24835 0.01891 0.27655 0.28304 0.77312 0.14524 -0.36424 0.15699 -0.59972 0.30523 -0.03351 -0.64107 -0.11153 -0.37787 -0.15339 0.10355 0.18346 0.03722 -0.13674 -0.24669 -0.13308 -0.18385 -0.30411 -0.12155 0.17863 -0.12467 -0.17378 0.30962 -0.07143 0.23134 0.06853 0.00822 -0.18805 -0.25013 -0.16162 -0.13174 0.30059 -0.09998 0.13877 0.07081 -0.23673 0.31417 0.52940 0.08494 0.21232 0.43476 0.36563 -0.94933 -0.42541 0.92223 -0.61573 -0.46424 -0.73303 0.73327 -0.31390 -0.66777 0.05901 -0.69442 0.08905 0.29921 -0.10881 0.04119 -0.31380 -0.46648 0.05546 -0.32127 -0.09478 0.35812 -0.17243 0.42598 0.09355 0.06616 -0.24394 0.20372 -0.12902 -0.22285 -0.11105 -0.01475 -0.00042 -0.04131 0.00457 0.04261 -0.02819 0.01259 -0.08097 -0.01213 -0.01481 -0.00298 -0.00723 -0.00657 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 23 H 1S 2S 24 H 1S 2S 25 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 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0.85948 0.93733 0.88577 0.98872 1.17865 1.30876 0.12958 0.36121 0.46511 1.13216 0.85960 0.93137 0.88834 1.00231 1.37210 1.11418 0.16996 0.46355 0.33307 1.13222 0.85951 0.94579 0.88160 1.17287 0.99994 1.31555 0.37376 0.21528 0.52244 1.17422 0.81394 0.75996 0.28903 0.92170 0.80462 0.89145 0.08882 0.00226 0.22832 1.17433 0.81390 0.77463 0.25677 0.88797 0.85802 0.84169 -0.10269 -0.03128 0.20092 1.17432 0.81392 0.76918 0.27536 0.79109 0.95538 0.83431 -0.06364 -0.08143 0.18523 1.17417 0.81409 0.73806 0.54207 0.93981 0.90234 0.85215 0.16461 0.13401 0.29454 1.17421 0.81409 0.73839 0.54406 0.90960 0.92203 0.85284 0.14643 0.21811 0.29547 1.17435 0.81394 0.77451 0.27438 0.94942 0.80423 0.81793 -0.13177 -0.02357 0.17910 1.17430 0.81432 0.74972 0.66571 0.97928 0.86330 0.81870 0.21414 0.13381 0.12217 1.17427 0.81428 0.74869 0.68197 0.71931 0.97691 0.97113 0.06818 0.22512 0.18126 1.17431 0.81431 0.74876 0.67282 0.89771 0.96648 0.79402 0.16856 0.18218 0.11377 0.51461 0.21502 0.51489 0.24710 0.51695 0.23506 0.51804 0.28137 0.51903 0.25158 0.51590 0.25297 0.51636 0.25864 0.51656 0.23371 0.51981 0.25631 0.51954 0.26935 0.51721 0.24651 0.49312 0.14979 -0.7073 0.5945 3.2822 3.4098 -65.0020 -69.2986 -79.7703 7.3365 6.0957 -4.3367 6.3550 2.0584 -8.4134 7.3365 6.0957 -4.3367 -20.0235 29.2224 -10.0968 23.5563 -15.6560 13.7558 -1.7494 0.7366 5.9222 -0.1568 -1425.8215 -1157.8958 -161.5123 35.5534 24.6844 63.2092 -6.9640 -13.8735 10.4925 -524.4889 -313.8907 -269.1610 -1.0198 8.4437 -1.5449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763252 0.000000 2.961725 4.907429 0.000000 5.652484 4.870263 4.823513 0.000000 1.413619 2.392705 2.516890 4.244731 0.000000 2.480196 1.404826 3.779037 3.686395 1.432026 0.000000 2.457530 3.696717 1.399535 3.753105 1.422426 2.449916 0.000000 3.770837 2.477209 4.237076 2.393593 2.480572 1.409235 2.844753 0.000000 3.753537 4.220559 2.356246 2.467815 2.466209 2.818279 1.420112 2.455818 0.000000 4.245676 3.740907 3.662197 1.408783 2.837231 2.426870 2.443691 1.412799 1.404386 0.000000 1.478151 2.962381 4.023398 6.515319 2.454344 3.136856 3.557837 4.478014 4.787065 5.141946 0.000000 4.220920 1.465095 6.202482 5.076004 3.733993 2.452117 4.898812 2.857503 5.111816 4.267549 4.331656 0.000000 2.817026 5.304276 1.472541 6.161666 3.043092 4.458216 2.502567 5.238422 3.713832 4.917756 3.542345 6.724775 0.000000 4.674037 2.782503 5.326061 2.574470 3.482948 2.199503 3.935794 1.091573 3.430280 2.160785 5.240174 2.566947 6.319001 0.000000 4.613372 5.314579 2.505973 2.763454 3.441643 3.913237 2.160198 3.460424 1.095370 2.195764 5.663545 6.189746 3.931026 4.347279 0.000000 2.131515 2.299243 4.799540 6.454782 2.757391 2.902398 4.058398 4.228404 5.097270 5.151998 1.102540 3.494413 4.533295 4.797510 6.077502 0.000000 2.138049 3.611132 3.881841 6.523570 2.760116 3.533789 3.556728 4.708809 4.733273 5.194992 1.109057 4.937892 3.291229 5.510303 5.506780 1.812610 0.000000 2.062490 3.782463 4.595984 7.520360 3.339193 4.097913 4.365149 5.476313 5.684018 6.128501 1.101259 5.097369 3.842852 6.230801 6.507525 1.808521 1.809898 0.000000 4.671141 2.129720 6.393579 4.803463 4.060063 2.751177 5.072244 2.828841 5.108339 4.154054 5.070890 1.106645 7.082044 2.378429 6.140164 4.357830 5.734372 5.805326 0.000000 4.806510 2.134325 6.520117 4.850888 4.143353 2.795479 5.173403 2.853545 5.204963 4.219836 4.780665 1.107223 7.096121 2.337294 6.244188 3.918545 5.174014 5.655563 1.809193 0.000000 4.617994 2.048104 6.949915 6.175522 4.437425 3.328313 5.723218 3.930879 6.093727 5.335008 4.500396 1.100015 7.300159 3.660228 7.183366 3.536794 5.205718 5.091586 1.806036 1.805617 0.000000 2.402573 5.110230 2.134732 6.646154 3.057483 4.474084 2.904417 5.444234 4.244741 5.329357 3.212866 6.556261 1.100601 6.496453 4.608406 4.239641 3.268096 3.267301 6.890801 7.081111 7.012835 0.000000 2.803515 5.127331 2.136237 6.290044 3.064266 4.385688 2.771899 5.223006 3.967116 5.033754 3.075063 6.541406 1.106958 6.260501 4.289895 4.051882 2.520686 3.460486 7.054793 6.797972 7.074324 1.802858 0.000000 3.901109 6.393973 2.044037 6.801493 4.093467 5.493026 3.343053 6.162133 4.350741 5.666220 4.577820 7.803490 1.101601 7.250920 4.305927 5.597187 4.242701 4.775855 8.127610 8.153236 8.397534 1.814948 1.805861 0.000000 6.101678 5.681237 4.771238 0.988916 4.712379 4.406246 3.934862 3.234719 2.525098 1.984395 7.033842 6.006875 6.173519 3.546506 2.400657 7.100758 6.963216 8.013219 5.738117 5.807230 7.103164 6.754792 6.376208 6.668953 0.000000 0.8777735 0.7437893 0.4138894 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4926 LenP2D= 16841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.964944570009 -650.028213037970 -0.063268467961 -650.147138520381 -0.118925482411 -650.155685879596 -0.008547359215 -650.159881730148 -0.004195850552 -650.160372743544 -0.000491013396 -650.160393937000 -0.000021193456 -650.160397442480 -0.000003505480 -650.160435355988 -0.000037913508 -650.160435424013 -0.000000068025 -650.160435497826 -0.000000073813 -650.160435535750 -0.000000037924 -650.160435538931 -0.000000003182 -650.160435539044 -0.000000000113 -650.160435539062 -0.000000000018 -650.160435539056 0.000000000006 -650.160435539 16 6.482632822632e+02 -3.191264041120e+03 1.058370656036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78271489e-01 2.33898319e-01 1.29130854e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023224098 -0.011952703 -0.021186171 0.006060269 -0.033429681 -0.004133398 0.023082523 -0.001459320 -0.028091273 -0.025473481 0.021281670 0.005188925 -0.003596088 -0.007257162 0.002006645 -0.013503725 0.029126851 0.002270033 -0.013445290 0.008900975 0.004539284 -0.008377275 0.019929576 0.003732923 0.005530485 0.008025731 -0.000521607 0.013908171 -0.021088748 -0.004374174 -0.002067506 -0.019250344 0.010287586 -0.018557023 -0.011001736 0.000970973 0.008285553 -0.004038884 0.009976910 -0.004420711 -0.001110922 0.000189173 0.006608316 0.003756297 -0.001054360 -0.007929576 -0.002411645 0.002196737 -0.002768894 0.003389011 0.007036864 0.006795450 -0.003521564 -0.001473868 -0.002214304 0.008273686 -0.002515754 -0.001680115 0.007870759 0.004631614 0.001096950 -0.006621553 -0.000868021 -0.002007580 -0.006661688 0.006771170 -0.000188190 0.006480958 0.008493083 0.003983022 -0.000638691 -0.004154840 0.007654923 0.013409129 0.000081546 0.033429681 0.011243646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.184151734892 -650.184159478488 -0.000007743596 -650.184159457807 0.000000020681 -650.184159554783 -0.000000096976 -650.184159561842 -0.000000007059 -650.184159562591 -0.000000000750 -650.184159562635 -0.000000000043 -650.184159562629 0.000000000006 -650.184159563 8 6.471891701482e+02 -3.158246565747e+03 1.042703105204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 V V V V V -18.795172 -18.788160 -18.782834 -18.773466 -9.966526 -9.965554 -9.964437 -9.952221 -9.949474 -9.936999 -9.933512 -9.897258 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0.947028 0.981530 1.005139 1.031686 1.044536 1.052294 1.067150 1.081106 1.097790 1.117226 1.131290 1.140899 1.167246 1.180358 1.194508 1.225593 1.246837 1.326407 1.398369 1.678837 1.735928 1.801043 1.823296 22.255692 22.506449 22.517644 22.532489 22.545269 22.589856 22.677553 22.692000 22.784354 41.507593 41.551379 41.572670 41.580611 29.116500 29.117063 29.116774 29.117613 15.956285 15.956949 15.956714 15.958274 15.955633 15.958638 15.958480 15.953278 15.953420 2.480000 2.581383 2.523240 2.628641 1.661104 1.731227 1.775532 1.632591 1.668392 1.708596 1.732641 1.699192 1.676140 1.520301 1.616320 1.672687 1.696217 1.178280 1.182580 1.399213 1.214983 1.365883 1.356100 1.411270 1.246406 1.390158 1.590468 2.201929 1.764883 2.013047 2.126778 2.131338 2.036241 2.256448 1.722244 1.926507 1.689611 1.845578 2.021978 1.558492 1.892041 1.916241 1.163354 1.628945 1.446723 1.942848 1.375188 1.698555 1.684274 1.173939 1.582656 1.324762 1.603924 1.331221 2.176349 0.995741 1.864978 1.645907 2.332935 1.092966 1.380520 1.426747 1.612430 1.417353 1.492661 1.512587 1.994310 2.006628 2.242169 1.432250 1.749605 1.482244 1.656756 1.553301 1.582634 2.039626 2.203337 2.380043 2.160391 2.225688 1.910256 1.814888 1.744222 1.832138 1.864949 2.344483 2.523226 2.482751 2.502761 1.992380 2.116295 2.726934 2.725718 2.291894 2.710148 2.632433 2.629211 2.808011 2.882668 2.759097 2.801445 2.973098 2.895124 2.986989 2.692226 2.703523 2.641491 2.889752 2.552772 2.653380 2.586194 2.680630 2.897062 2.678100 2.920833 2.776903 2.755889 2.828041 2.620764 2.802337 3.069196 2.818376 2.816950 2.891037 5.127131 5.433393 5.385968 5.407530 57.408546 57.391863 57.392090 57.398388 57.395001 57.409036 57.397310 57.397823 57.383746 105.846345 105.843203 105.840966 105.839514 6.471891701482D+02 PT2178.800S Sat Jun 3 11:39:22 2017 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 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.252760 -0.246797 -0.266629 -0.418958 0.025677 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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|V|V|V|V|V -18.79517 -18.78816 -18.78283 -18.77347 -9.96653 -9.96555 -9.96444 -9.95222 -9.94947 -9.93700 -9.93351 -9.89726 -9.89637 -0.97386 -0.96514 -0.95913 -0.93842 -0.77007 -0.68933 -0.68137 -0.64540 -0.62595 -0.60839 -0.55386 -0.53559 -0.49690 -0.46458 -0.45189 -0.43777 -0.43253 -0.41694 -0.40434 -0.39636 -0.38673 -0.38171 -0.37599 -0.36887 -0.35424 -0.34408 -0.31610 -0.30728 -0.29987 -0.29162 -0.27714 -0.27248 -0.22846 -0.22061 -0.18644 -0.17405 -0.02163 -0.01536 0.02032 0.03621 0.05139 0.06483 0.09108 0.09415 0.10242 0.11249 0.13960 0.14736 0.15677 0.16596 0.16857 0.17008 0.17934 0.18557 0.18785 0.19450 0.20949 0.21671 0.22499 0.23723 0.24425 0.25388 0.26568 0.27028 0.28805 0.29355 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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 23 H 1S 2S 24 H 1S 2S 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85942 0.94024 0.91701 1.30561 0.98723 1.13415 0.44650 0.19767 0.37423 1.13232 0.85938 0.94279 0.90703 0.98856 1.13093 1.31224 0.17437 0.35590 0.48227 1.13231 0.85941 0.94212 0.90018 0.99617 1.15160 1.28659 0.21202 0.34095 0.46601 1.13231 0.85945 0.94798 0.90137 1.15992 0.97298 1.32095 0.39698 0.21724 0.53633 1.17428 0.81403 0.75124 0.34241 0.89361 0.77870 0.90340 0.09544 -0.03613 0.24269 1.17444 0.81393 0.77256 0.31848 0.87685 0.83249 0.82525 -0.11026 -0.03765 0.21566 1.17444 0.81395 0.77129 0.33064 0.76245 0.95000 0.81947 -0.03130 -0.10081 0.20829 1.17421 0.81415 0.73719 0.54790 0.93437 0.88658 0.85291 0.16250 0.11011 0.29840 1.17423 0.81415 0.73597 0.55731 0.90469 0.90703 0.85507 0.10599 0.21382 0.29018 1.17445 0.81399 0.77295 0.32111 0.93065 0.78792 0.81178 -0.12478 -0.03451 0.19726 1.17438 0.81430 0.74784 0.68774 0.98063 0.84150 0.80208 0.20964 0.14197 0.12122 1.17435 0.81430 0.74867 0.68832 0.68797 0.97873 0.96666 0.05952 0.22524 0.18917 1.17438 0.81431 0.75093 0.68092 0.87571 0.80771 0.94189 0.15599 0.11161 0.18533 0.51032 0.22505 0.50844 0.24472 0.50904 0.22944 0.51301 0.28757 0.51462 0.25749 0.51104 0.25870 0.51188 0.26600 0.51322 0.24485 0.51041 0.23566 0.51375 0.28199 0.51429 0.26113 0.48490 0.15900 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 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.294388 -0.285785 -0.287361 -0.445502 0.040337 0.318230 0.301577 -0.518305 -0.558435 0.349183 -0.521307 -0.532939 -0.498773 0.264624 0.246841 0.261519 0.199414 0.227894 0.230260 0.222116 0.241934 0.253930 0.204262 0.224579 0.356095 0.00000 -2.14793200e-01 -3.32483918e-01 7.09740811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5459 -0.8451 1.8040 2.0656 -65.5281 -67.6121 -78.7977 3.4211 3.4413 -3.9542 5.1179 3.0338 -8.1517 3.4211 3.4413 -3.9542 -17.1649 17.6833 -29.9625 20.0675 -40.8472 -4.4747 1.8447 -10.5232 -3.3209 -2.6710 -1498.7704 -1175.1644 -151.6626 69.4627 -17.9785 105.4551 35.5720 -37.3645 57.7307 -563.0071 -317.0670 -282.6358 20.5925 -7.9067 11.7973 0 -650.1841596 7.629E-9 1.831E-5 3.805012,2.2555808,-6.0605928,2.5434876,2.5585172,-2.9398488 C01 [X(C9H12O4)] -0.2147932 -0.3324839 0.7097408 @ 0.000014453 -0.000015909 0.000041539 -0.000012594 -0.000031448 -0.000014682 0.000038045 -0.000024180 0.000011992 -0.000027664 0.000043496 0.000011769 -0.000019866 0.000003933 -0.000002415 0.000035449 0.000038308 0.000008545 -0.000042290 -0.000000009 -0.000005746 -0.000005701 0.000009870 0.000001091 0.000004867 0.000007206 0.000009648 0.000033937 -0.000064829 -0.000004192 0.000006887 0.000015832 -0.000045651 -0.000012366 0.000001282 -0.000002766 -0.000030660 0.000033736 0.000022446 0.000005863 -0.000001012 -0.000004797 -0.000003571 -0.000003446 0.000000447 0.000001828 -0.000003052 0.000003508 -0.000009302 -0.000002828 0.000004185 -0.000000917 0.000002284 -0.000001230 0.000001805 0.000002679 -0.000003312 -0.000000183 0.000002155 -0.000007132 0.000003122 0.000004480 -0.000004520 0.000005232 -0.000008452 -0.000003763 0.000002738 -0.000005425 -0.000013717 0.000003526 -0.000004421 0.000000130 0.000007360 -0.000000251 -0.000001377 172.09389999999996 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000069505 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6637.inp" -scrdir="/scratch/" chk=000069505-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 000069505 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000157 0.000037 0.020039 0.005444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.777475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.1701438647 154 360 154 49 49 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 25 25 25 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 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763252 0.000000 2.961725 4.907429 0.000000 5.652485 4.870263 4.823513 0.000000 1.413619 2.392705 2.516890 4.244731 0.000000 2.480197 1.404825 3.779038 3.686396 1.432027 0.000000 2.457530 3.696717 1.399534 3.753105 1.422426 2.449916 0.000000 3.770838 2.477209 4.237075 2.393594 2.480572 1.409235 2.844753 0.000000 3.753537 4.220559 2.356246 2.467815 2.466208 2.818279 1.420113 2.455817 0.000000 4.245676 3.740907 3.662196 1.408783 2.837230 2.426870 2.443691 1.412799 1.404385 0.000000 1.478150 2.962382 4.023397 6.515319 2.454344 3.136856 3.557836 4.478014 4.787065 5.141945 0.000000 4.220920 1.465095 6.202482 5.076004 3.733993 2.452116 4.898812 2.857503 5.111816 4.267549 4.331656 0.000000 2.817026 5.304277 1.472541 6.161667 3.043093 4.458216 2.502567 5.238422 3.713832 4.917756 3.542345 6.724776 0.000000 4.674037 2.782503 5.326061 2.574470 3.482947 2.199503 3.935794 1.091573 3.430279 2.160785 5.240174 2.566948 6.319001 0.000000 4.613372 5.314580 2.505973 2.763454 3.441643 3.913238 2.160198 3.460425 1.095371 2.195764 5.663544 6.189746 3.931026 4.347279 0.000000 2.131515 2.299243 4.799540 6.454782 2.757391 2.902398 4.058398 4.228404 5.097270 5.151998 1.102541 3.494413 4.533296 4.797510 6.077502 0.000000 2.138048 3.611132 3.881841 6.523570 2.760116 3.533788 3.556728 4.708809 4.733273 5.194991 1.109056 4.937892 3.291229 5.510303 5.506780 1.812610 0.000000 2.062490 3.782464 4.595984 7.520360 3.339193 4.097913 4.365149 5.476313 5.684018 6.128501 1.101260 5.097369 3.842852 6.230802 6.507525 1.808522 1.809898 0.000000 4.671141 2.129719 6.393578 4.803463 4.060062 2.751177 5.072244 2.828841 5.108338 4.154053 5.070891 1.106645 7.082044 2.378429 6.140164 4.357830 5.734372 5.805326 0.000000 4.806510 2.134325 6.520117 4.850888 4.143353 2.795479 5.173403 2.853545 5.204963 4.219836 4.780666 1.107224 7.096122 2.337295 6.244189 3.918546 5.174015 5.655564 1.809193 0.000000 4.617994 2.048104 6.949914 6.175523 4.437425 3.328312 5.723218 3.930879 6.093726 5.335007 4.500396 1.100015 7.300160 3.660228 7.183367 3.536794 5.205717 5.091586 1.806037 1.805617 0.000000 2.402573 5.110230 2.134732 6.646154 3.057483 4.474084 2.904416 5.444234 4.244741 5.329356 3.212865 6.556261 1.100601 6.496453 4.608406 4.239641 3.268095 3.267300 6.890801 7.081111 7.012835 0.000000 2.803515 5.127331 2.136237 6.290044 3.064266 4.385688 2.771898 5.223006 3.967115 5.033754 3.075062 6.541406 1.106959 6.260501 4.289894 4.051882 2.520686 3.460486 7.054793 6.797972 7.074324 1.802859 0.000000 3.901108 6.393973 2.044037 6.801493 4.093467 5.493026 3.343053 6.162133 4.350741 5.666219 4.577819 7.803490 1.101600 7.250920 4.305927 5.597187 4.242700 4.775854 8.127609 8.153236 8.397534 1.814947 1.805861 0.000000 6.101678 5.681236 4.771239 0.988915 4.712379 4.406246 3.934862 3.234719 2.525098 1.984395 7.033841 6.006875 6.173520 3.546505 2.400658 7.100758 6.963216 8.013219 5.738117 5.807230 7.103164 6.754792 6.376207 6.668953 0.000000 C9H12O4 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 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,11,8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8777736 0.7437892 0.4138894 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= 5253 NPrTT= 26874 LenC2= 4926 LenP2D= 16841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -650.003638567384 -650.053591425246 -0.049952857862 -650.164414821473 -0.110823396227 -650.176334138976 -0.011919317504 -650.183190315635 -0.006856176659 -650.184095896113 -0.000905580478 -650.184129982683 -0.000034086570 -650.184134643196 -0.000004660513 -650.184174916351 -0.000040273155 -650.184174971494 -0.000000055144 -650.184175175414 -0.000000203920 -650.184175254364 -0.000000078950 -650.184175259575 -0.000000005210 -650.184175259886 -0.000000000311 -650.184175259902 -0.000000000016 -650.184175259901 0.000000000000 -650.184175260 16 6.471890295791e+02 -3.158246313856e+03 1.042702965152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.65D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 9.22D+01 1.45D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 4.85D-01 8.80D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 2.34D-04 1.18D-03. 48 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.00D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.95D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 5.91D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.091 -1.248 140.104 1.115 -0.498 61.857 259.864 -5.942 259.743 10.433 -4.510 97.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.200S Sat Jun 3 11:43:34 2017 -18.79517 -18.78816 -18.78284 -18.77347 -9.96653 -9.96556 -9.96444 -9.95222 -9.94948 -9.93700 -9.93351 -9.89726 -9.89637 -0.97386 -0.96514 -0.95913 -0.93842 -0.77007 -0.68933 -0.68137 -0.64540 -0.62595 -0.60839 -0.55386 -0.53560 -0.49691 -0.46459 -0.45189 -0.43777 -0.43254 -0.41694 -0.40434 -0.39637 -0.38673 -0.38171 -0.37599 -0.36887 -0.35425 -0.34409 -0.31610 -0.30729 -0.29987 -0.29162 -0.27714 -0.27249 -0.22847 -0.22061 -0.18644 -0.17405 -0.02163 -0.01536 0.02031 0.03620 0.05139 0.06483 0.09109 0.09414 0.10241 0.11249 0.13960 0.14736 0.15677 0.16595 0.16856 0.17008 0.17933 0.18558 0.18784 0.19450 0.20949 0.21671 0.22499 0.23723 0.24423 0.25388 0.26568 0.27029 0.28800 0.29353 0.30012 0.30916 0.31750 0.31927 0.35414 0.35895 0.36209 0.36643 0.38325 0.39150 0.41134 0.42080 0.42463 0.43093 0.43239 0.44072 0.46286 0.51300 0.53674 0.55080 0.56257 0.59148 0.61432 0.63320 0.66441 0.68428 0.68515 0.72578 0.74797 0.77018 0.78984 0.81728 0.82363 0.83106 0.85627 0.88703 0.89865 0.91269 0.94056 0.94703 0.98153 1.00515 1.03169 1.04453 1.05230 1.06715 1.08113 1.09778 1.11726 1.13131 1.14090 1.16728 1.18035 1.19450 1.22558 1.24685 1.32641 1.39838 1.67884 1.73593 1.80103 1.82332 22.25569 22.50644 22.51764 22.53248 22.54526 22.58985 22.67755 22.69200 22.78435 41.50759 41.55138 41.57267 41.58061 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 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.294350 -0.285808 -0.287360 -0.445497 0.040159 0.318411 0.301625 -0.518235 -0.558466 0.349099 -0.521324 -0.532954 -0.498738 0.264587 0.246851 0.261517 0.199420 0.227903 0.230267 0.222110 0.241931 0.253922 0.204253 0.224578 0.356097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.294350 -0.285808 -0.287360 -0.089400 0.040159 0.318411 0.301625 -0.253647 -0.311614 0.349099 0.167516 0.161354 0.184015 0.00000 3.73525721e-02 4.29809189e-01 6.88830391e-01 1.45090873e+02 -1.24804920e+00 1.40104454e+02 1.11518794e+00 -4.98297091e-01 6.18570490e+01 -5.0511 0.0006 0.0011 0.0011 5.1436 10.9025 41.5149 78.1451 99.5046 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4664 78.1437 99.5008 119.0677 155.7303 174.6437 189.0960 195.7893 220.3893 239.8513 241.1929 270.2606 307.1102 341.1969 348.6267 388.7141 408.6682 468.8449 498.0275 537.4622 577.1442 608.4602 659.2522 708.2709 740.0841 799.5416 826.2589 868.5052 929.5195 946.9519 1019.0086 1072.9755 1107.9401 1108.6132 1112.4388 1118.5300 1149.2141 1153.2026 1158.3065 1174.1359 1186.6679 1218.4492 1327.4948 1381.3545 1418.2777 1419.1388 1441.8154 1449.4039 1451.0518 1458.1322 1465.1968 1469.7177 1473.6185 1483.1017 1484.1746 1604.6518 1613.9446 2958.9754 2964.5462 2977.8137 3054.7799 3071.1455 3087.5847 3118.8535 3124.7269 3124.8950 3149.1421 3188.7751 3588.6407 3.0069 3.4611 3.8616 1.7883 1.4681 1.5380 2.4863 2.0060 2.9987 3.3986 3.1330 1.7828 5.3977 4.0848 1.1388 4.6993 5.7872 5.7215 5.9566 7.2998 3.9772 3.2159 4.1988 4.3828 3.7305 1.5024 2.0377 7.7373 7.8458 8.9851 4.2896 5.0172 1.2497 1.2557 1.2673 2.1646 1.3854 1.3504 1.5960 1.4018 2.3690 1.7425 5.4777 6.5324 1.2507 1.5123 1.2353 1.2007 1.1074 1.6085 1.0515 1.0624 1.3148 1.2204 1.5801 7.6470 6.6595 1.0367 1.0326 1.0346 1.1040 1.0945 1.0967 1.1043 1.1003 1.1055 1.0920 1.0915 1.0660 0.0030 0.0125 0.0225 0.0149 0.0210 0.0276 0.0524 0.0453 0.0858 0.1152 0.1074 0.0767 0.2999 0.2802 0.0815 0.4184 0.5695 0.7410 0.8705 1.2424 0.7805 0.7015 1.0752 1.2954 1.2039 0.5659 0.8196 3.4386 3.9940 4.7471 2.6243 3.4032 0.9038 0.9093 0.9240 1.5956 1.0780 1.0581 1.2616 1.1386 1.9655 1.5242 5.6874 7.3440 1.4823 1.7944 1.5130 1.4862 1.3738 2.0149 1.3300 1.3521 1.6822 1.5816 2.0507 11.6011 10.2205 5.3477 5.3467 5.4053 6.0697 6.0824 6.1600 6.3286 6.3297 6.3601 6.3808 6.5392 8.0884 4.3625 0.9247 13.0446 1.5934 0.3941 2.4840 3.5028 0.0439 1.8069 4.0281 6.8184 2.3569 4.4030 9.3822 139.2069 3.7330 7.8014 5.6427 7.8725 4.1265 1.6672 16.2165 8.8652 9.1318 20.5534 2.7254 72.2240 12.4551 27.8507 44.5911 76.2746 222.7249 9.6703 3.0724 1.9362 79.3390 85.9949 10.3883 52.3237 38.4815 98.4621 105.3716 23.2824 22.8201 12.7324 51.4061 3.1193 54.3302 23.9860 49.2380 13.1346 32.7516 36.5648 51.2633 58.0539 180.3563 129.4119 87.2205 58.4680 77.2273 42.8716 38.1187 47.1823 18.4030 16.6903 26.3780 4.9523 1.3607 38.7488 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.10 0.00 0.00 -0.05 0.01 -0.03 0.08 0.00 0.01 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.05 0.01 0.01 -0.02 0.00 0.01 0.05 0.00 0.01 0.02 0.03 -0.05 0.18 -0.01 0.00 -0.13 -0.05 0.03 -0.30 0.01 0.01 -0.06 0.01 0.01 0.07 0.04 -0.08 0.21 0.03 -0.12 0.15 0.04 -0.01 0.24 -0.05 -0.02 -0.15 0.05 0.03 -0.15 -0.01 0.00 -0.17 0.11 -0.09 -0.45 -0.26 0.19 -0.35 -0.05 0.03 -0.37 0.00 0.01 0.06 -0.01 -0.03 -0.05 -0.01 -0.01 -0.05 -0.01 -0.04 0.24 0.03 -0.01 -0.13 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.01 0.08 0.01 -0.01 -0.08 0.01 -0.01 0.06 0.01 -0.01 -0.05 0.00 0.05 -0.12 -0.01 0.02 0.24 -0.02 0.05 -0.08 0.01 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