Gaussian 09 GINC-KIMIK2026 CBGUSER 000040925 EM64L-G09RevD.01 9-May-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 116.0737 0 1 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24997.inp" -scrdir="/scratch/" chk=000040925.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 000040925 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 3 5 6 25 4 7 10 8 11 12 6 13 14 9 15 16 17 18 19 20 21 22 23 24 1.4248 1.4199 1.4269 0.9724 1.5302 1.5227 1.0977 1.5229 1.0971 1.0962 1.5233 1.0946 1.0973 1.5213 1.0958 1.0956 1.0947 1.0956 1.0945 1.0946 1.0946 1.0955 1.0941 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 3 6 1 1 1 4 4 7 3 3 3 8 8 11 1 1 1 6 6 13 2 2 2 5 5 9 3 3 3 16 16 17 4 4 4 19 19 20 6 6 6 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 25 4 7 10 7 10 10 8 11 12 11 12 12 6 13 14 13 14 14 5 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.401 107.521 109.1216 108.8518 109.3079 111.2271 108.583 109.7245 112.2629 109.7307 109.9843 107.9999 109.2172 107.5118 108.9476 112.0498 110.6234 106.6908 110.5449 107.9168 108.3171 108.8587 108.6168 111.4617 110.1001 109.426 111.6295 111.9441 110.7783 107.9143 108.3149 106.0194 111.4862 110.9345 110.1001 108.3617 107.7893 108.046 110.3847 111.8522 110.9853 108.1916 106.5265 108.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 5 3 3 3 25 25 25 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 5 5 5 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 7 10 6 13 14 5 9 15 8 11 12 8 11 12 8 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 9 15 2 9 15 2 9 15 22 23 24 22 23 24 22 23 24 178.4418 -60.0039 59.8311 -179.1507 63.0306 -57.4384 178.7942 -59.8503 59.2227 -58.273 61.8301 179.9022 -178.3754 -58.2723 59.7997 60.7897 -179.1073 -61.0352 -44.1942 76.9033 -164.992 76.0678 -162.8347 -44.73 -163.7704 -42.6729 75.4318 62.5152 -58.3522 -177.902 -58.5878 -179.4552 60.995 -175.2234 63.9091 -55.6407 -179.03 61.2341 -60.3948 -57.8778 -177.6136 60.7575 59.21 -60.5259 177.8453 57.8843 178.4054 -59.9913 177.2992 -62.1796 59.4237 -60.6817 59.8395 -178.5572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 3741 NPrTT= 18382 LenC2= 3598 LenP2D= 12526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.94D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00362 0.00405 0.00463 0.00469 0.00875 0.01226 0.01411 0.03595 0.04263 0.04418 0.04889 0.04962 0.05083 0.05532 0.05556 0.05569 0.05617 0.05671 0.05732 0.05792 0.05948 0.07554 0.07864 0.08606 0.11022 0.12341 0.13647 0.15581 0.15935 0.15978 0.16000 0.16000 0.16004 0.16029 0.16055 0.16118 0.16234 0.16771 0.18186 0.19842 0.19848 0.22331 0.22477 0.26057 0.29838 0.29917 0.30159 0.30899 0.31534 0.33911 0.33972 0.34012 0.34071 0.34139 0.34171 0.34174 0.34194 0.34212 0.34277 0.34294 0.34303 0.34353 0.34446 0.35328 0.39491 0.42245 0.43769 0.52785 RFO step: Lambda=-1.87245028D-07. 1 2 3 0.00230206 0.00000453 0.00000000 0.00000388 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A41 A42 A43 A44 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.79769 2.76883 2.79758 1.87117 2.91024 2.91264 2.10912 2.91464 2.09314 2.09377 2.89875 2.09528 2.10258 2.90168 2.09958 2.08820 2.08756 2.08988 2.08543 2.09165 2.08879 2.09203 2.08663 2.08920 1.99496 1.89691 1.84680 1.94498 1.88833 1.96370 1.90688 1.91077 1.97773 1.88322 1.89018 1.91911 1.92205 1.86784 1.86847 1.94775 1.93352 1.89886 1.91937 1.89557 1.81589 1.95428 1.92004 1.97203 1.88492 1.91357 1.92265 1.95210 1.92654 1.88930 1.89282 1.87873 1.92300 1.94017 1.94121 1.88513 1.89104 1.88145 1.94561 1.91411 1.92493 1.88790 1.89275 1.89750 2.89020 -1.25325 0.84828 -2.94915 1.25810 -0.85641 -3.06426 -0.92891 1.20359 -1.12591 1.00323 3.01940 3.02951 -1.12453 0.89163 0.90348 3.03262 -1.23440 -1.03607 1.06595 -3.12593 1.03501 3.13703 -1.05485 -3.12435 -1.02233 1.06897 1.00719 -1.08203 3.10448 -1.10180 3.09217 0.99549 3.12728 1.03806 -1.05862 -2.99116 1.16844 -0.95120 -0.88386 -3.00745 1.15609 1.19024 -0.93334 -3.05298 1.16195 -3.03091 -0.94168 -3.07763 -0.98731 1.10193 -0.97425 1.11608 -3.07788 -0.00007 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00005 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00005 0.00004 0.00003 0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00061 -0.00060 -0.00067 0.00000 0.00014 0.00008 0.00014 -0.00005 0.00004 -0.00004 0.00016 0.00009 0.00015 0.00004 0.00009 0.00006 0.00004 -0.00006 -0.00003 -0.00002 0.00003 0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00022 0.00017 0.00003 -0.00001 0.00013 -0.00051 0.00004 0.00007 -0.00010 0.00004 -0.00013 0.00010 0.00012 0.00021 0.00009 0.00000 -0.00006 -0.00036 0.00005 0.00011 0.00017 0.00001 -0.00011 -0.00022 0.00006 -0.00017 -0.00019 0.00012 0.00004 0.00015 -0.00006 -0.00007 -0.00005 -0.00002 0.00011 0.00010 -0.00033 -0.00003 0.00019 0.00007 0.00001 0.00009 0.00188 0.00210 0.00160 0.00009 -0.00011 0.00015 0.00200 0.00211 0.00203 0.00076 0.00088 0.00098 0.00041 0.00053 0.00063 0.00097 0.00109 0.00119 -0.00016 -0.00008 -0.00013 0.00023 0.00030 0.00025 0.00003 0.00011 0.00006 0.00120 0.00131 0.00127 0.00106 0.00117 0.00113 0.00100 0.00111 0.00107 -0.00053 -0.00071 -0.00036 -0.00021 -0.00039 -0.00004 -0.00068 -0.00086 -0.00051 -0.00199 -0.00213 -0.00192 -0.00184 -0.00198 -0.00177 -0.00213 -0.00227 -0.00206 0.00002 0.00017 0.00020 0.00007 -0.00008 0.00012 0.00003 -0.00002 -0.00006 0.00013 0.00012 0.00000 -0.00001 -0.00010 0.00002 -0.00004 -0.00010 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00012 0.00038 0.00006 0.00006 0.00012 -0.00011 -0.00022 0.00009 0.00004 -0.00017 -0.00006 0.00012 0.00013 -0.00007 0.00030 -0.00021 0.00019 -0.00017 -0.00016 0.00004 0.00008 0.00026 -0.00012 0.00010 -0.00006 -0.00026 0.00003 0.00003 -0.00023 0.00004 -0.00005 0.00019 0.00014 -0.00014 -0.00008 -0.00011 0.00018 0.00001 0.00000 -0.00029 0.00024 0.00002 0.00015 -0.00012 0.00126 0.00120 0.00143 0.00035 0.00049 0.00044 0.00330 0.00361 0.00339 0.00021 0.00026 0.00006 0.00016 0.00021 0.00001 0.00027 0.00032 0.00012 -0.00013 -0.00005 0.00005 -0.00009 0.00000 0.00010 -0.00037 -0.00029 -0.00019 0.00012 0.00025 0.00038 0.00023 0.00036 0.00049 0.00016 0.00030 0.00043 -0.00003 -0.00046 -0.00015 -0.00020 -0.00063 -0.00032 -0.00035 -0.00077 -0.00047 -0.00013 -0.00030 -0.00048 0.00021 0.00005 -0.00013 0.00002 -0.00015 -0.00033 -0.00059 -0.00044 -0.00047 0.00007 0.00006 0.00020 0.00017 -0.00008 -0.00002 0.00009 0.00028 0.00008 0.00014 -0.00006 0.00010 0.00003 -0.00006 -0.00004 -0.00003 0.00002 -0.00003 0.00005 -0.00006 -0.00001 0.00011 0.00037 0.00027 0.00023 0.00015 -0.00012 -0.00009 -0.00041 0.00007 -0.00010 -0.00016 0.00015 0.00000 0.00003 0.00042 0.00000 0.00029 -0.00017 -0.00022 -0.00032 0.00013 0.00038 0.00006 0.00011 -0.00018 -0.00048 0.00008 -0.00015 -0.00042 0.00016 0.00000 0.00034 0.00008 -0.00021 -0.00012 -0.00013 0.00029 0.00011 -0.00032 -0.00033 0.00043 0.00009 0.00015 -0.00003 0.00314 0.00331 0.00303 0.00044 0.00038 0.00059 0.00530 0.00573 0.00541 0.00097 0.00114 0.00104 0.00057 0.00074 0.00064 0.00124 0.00141 0.00131 -0.00029 -0.00013 -0.00007 0.00014 0.00030 0.00035 -0.00034 -0.00019 -0.00013 0.00132 0.00156 0.00165 0.00129 0.00154 0.00163 0.00116 0.00141 0.00150 -0.00056 -0.00116 -0.00051 -0.00041 -0.00102 -0.00036 -0.00103 -0.00164 -0.00098 -0.00212 -0.00243 -0.00240 -0.00163 -0.00193 -0.00190 -0.00212 -0.00242 -0.00239 2.79709 2.76839 2.79711 1.87124 2.91030 2.91284 2.10929 2.91456 2.09312 2.09386 2.89902 2.09536 2.10272 2.90163 2.09968 2.08823 2.08749 2.08984 2.08540 2.09167 2.08875 2.09208 2.08657 2.08919 1.99506 1.89728 1.84708 1.94521 1.88848 1.96358 1.90679 1.91035 1.97780 1.88312 1.89003 1.91926 1.92206 1.86787 1.86889 1.94775 1.93381 1.89869 1.91915 1.89525 1.81602 1.95465 1.92010 1.97214 1.88474 1.91309 1.92273 1.95196 1.92613 1.88946 1.89282 1.87907 1.92308 1.93995 1.94109 1.88500 1.89132 1.88156 1.94529 1.91379 1.92537 1.88798 1.89290 1.89747 2.89335 -1.24994 0.85131 -2.94871 1.25848 -0.85582 -3.05895 -0.92319 1.20900 -1.12494 1.00437 3.02043 3.03008 -1.12380 0.89227 0.90472 3.03403 -1.23309 -1.03636 1.06582 -3.12600 1.03515 3.13733 -1.05449 -3.12470 -1.02252 1.06884 1.00851 -1.08046 3.10614 -1.10051 3.09370 0.99712 3.12844 1.03947 -1.05712 -2.99171 1.16728 -0.95171 -0.88427 -3.00846 1.15573 1.18922 -0.93498 -3.05396 1.15983 -3.03334 -0.94408 -3.07926 -0.98924 1.10002 -0.97636 1.11365 -3.08027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000022 0.009267 0.002302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.472664e-07 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 3 5 6 25 4 7 10 8 11 12 6 13 14 9 15 16 17 18 19 20 21 22 23 24 1.4805 1.4652 1.4804 0.9902 1.54 1.5413 1.1161 1.5424 1.1076 1.108 1.534 1.1088 1.1126 1.5355 1.111 1.105 1.1047 1.1059 1.1036 1.1069 1.1053 1.1071 1.1042 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 3 6 1 1 1 4 4 7 3 3 3 8 8 11 1 1 1 6 6 13 2 2 2 5 5 9 3 3 3 16 16 17 4 4 4 19 19 20 6 6 6 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 5 3 3 3 25 25 25 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 5 5 5 15 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 7 10 6 13 14 5 9 15 8 11 12 8 11 12 8 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 9 15 2 9 15 2 9 15 22 23 24 22 23 24 22 23 165.5965 -71.8057 48.6027 -168.9738 72.0837 -49.0687 -175.5689 -53.2229 68.9605 -64.5102 57.4808 172.9987 173.5779 -64.4311 51.0868 51.7653 173.7563 -70.7258 -59.3625 61.0744 -179.1025 59.3017 179.7386 -60.4384 -179.0123 -58.5754 61.2477 57.7079 -61.9955 177.8738 -63.1285 177.1681 57.0374 179.1798 59.4764 -60.6542 -171.3806 66.9469 -54.4998 -50.6416 -172.3141 66.2392 68.196 -53.4764 -174.9231 66.5748 -173.6584 -53.9542 -176.3353 -56.5685 63.1357 -55.8203 63.9464 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632370 0.000000 1.424821 4.741288 0.000000 2.408346 6.024183 1.530229 0.000000 1.419860 2.392163 2.350001 3.692302 0.000000 2.396024 1.426857 3.685624 4.798958 1.523276 0.000000 2.398123 4.996893 1.522749 2.519464 2.801503 4.189797 0.000000 2.903152 6.342855 2.535094 1.522926 4.210430 5.041638 3.881817 0.000000 2.904181 2.398647 4.210665 5.056822 2.516034 1.521290 5.131522 4.830141 0.000000 2.066209 4.885994 1.097664 2.148724 2.600239 3.994587 2.156818 2.770292 4.353905 0.000000 2.677753 6.220759 2.163024 1.097072 4.008008 4.939342 2.747998 2.134350 5.300110 3.059702 0.000000 3.357309 6.886887 2.165570 1.096159 4.503769 5.745823 2.763657 2.149375 6.054211 2.487791 1.768853 0.000000 2.093105 2.578753 2.663483 4.072822 1.094607 2.115727 2.468979 4.899424 3.435502 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13226 0.85947 0.93461 0.91252 0.95706 1.23640 1.26524 0.13789 0.41531 0.42217 1.13228 0.85955 0.94045 0.90673 0.96614 1.23458 1.26772 0.19398 0.46404 0.47936 1.17440 0.81408 0.74888 0.48513 0.78437 0.86901 0.91533 -0.02388 0.01589 0.11744 1.17426 0.81420 0.72753 0.60385 0.88629 0.87353 0.92052 0.15140 0.06773 0.18971 1.17431 0.81412 0.74736 0.58071 0.78104 0.92070 0.92972 -0.00727 0.13900 0.16924 1.17438 0.81409 0.74777 0.51470 0.78105 0.86234 0.92838 0.03744 0.07595 0.16404 1.17420 0.81428 0.72712 0.68564 0.92812 0.88478 0.92325 0.24840 0.14624 0.23505 1.17421 0.81435 0.72633 0.67178 0.93121 0.87408 0.91975 0.22688 0.13818 0.21972 1.17422 0.81431 0.73004 0.66337 0.92651 0.88050 0.92432 0.23809 0.13753 0.21754 0.52402 0.29835 0.51612 0.27485 0.51791 0.28558 0.52323 0.25773 0.51946 0.28857 0.52415 0.27622 0.51108 0.25506 0.51706 0.25388 0.51374 0.26328 0.51273 0.24673 0.51587 0.28113 0.51606 0.27119 0.51639 0.28662 0.51036 0.24658 0.51208 0.26319 0.49838 0.15595 -0.2407 0.2738 -0.3362 0.4959 -51.9530 -58.9773 -57.0974 5.6839 -4.8333 0.1375 4.0562 -2.9681 -1.0882 5.6839 -4.8333 0.1375 31.3339 -5.3464 -0.8297 -0.8223 14.4006 -17.6388 3.2328 -1.5048 -1.5431 2.0623 -1476.2546 -593.9964 -116.6414 49.2696 -61.0814 -7.0317 -6.8192 1.8730 1.6394 -393.2172 -299.9704 -117.0306 -1.7792 1.3300 -3.0732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660419 0.000000 1.480472 4.848585 0.000000 2.409599 6.041483 1.540034 0.000000 1.465200 2.376274 2.474689 3.752006 0.000000 2.412097 1.480418 3.772014 4.765282 1.533950 0.000000 2.497100 5.336432 1.541303 2.562214 3.106583 4.513261 0.000000 2.970078 6.258431 2.575043 1.542360 4.205443 4.910018 3.943703 0.000000 2.996756 2.500087 4.270507 4.942562 2.559416 1.535505 5.387710 4.595838 0.000000 2.114071 4.904911 1.116099 2.179701 2.636148 3.988257 2.183704 2.759056 4.310994 0.000000 2.596565 6.207708 2.155738 1.107643 4.037965 4.872962 2.819009 2.184476 5.157261 3.079808 0.000000 3.370538 6.953318 2.161213 1.107977 4.601391 5.755700 2.719005 2.186888 5.975899 2.564099 1.781265 0.000000 2.138260 2.513317 2.861983 4.267105 1.108773 2.162962 2.908132 5.012892 3.499328 3.128506 4.447815 4.989887 0.000000 2.131119 2.684752 2.675988 3.998488 1.112639 2.181023 3.426297 4.274076 2.766005 2.349125 4.547090 4.727935 1.804066 0.000000 2.584917 2.133482 4.036025 4.858484 2.154208 1.111048 4.635880 5.119223 2.176919 4.521286 4.710045 5.884924 2.513466 3.083298 0.000000 2.754231 5.604610 2.184187 2.811098 3.519002 4.716663 1.105030 4.279559 5.680522 3.103186 2.617170 3.036225 3.223026 4.113196 4.573853 0.000000 2.793054 4.823415 2.205262 3.529130 2.844956 4.289373 1.104687 4.770395 5.354062 2.537145 3.819885 3.751793 2.332496 3.090694 4.512162 1.790516 0.000000 3.452472 6.338942 2.187698 2.823882 4.089800 5.544316 1.105917 4.222861 6.321930 2.533036 3.216783 2.524094 3.913435 4.219766 5.722408 1.793787 1.784365 0.000000 2.622033 5.558036 2.814581 2.184271 3.764318 4.157865 4.279006 1.103562 3.666328 3.057451 2.545009 3.101591 4.691791 3.930803 4.337087 4.540248 4.969852 4.796669 0.000000 3.438371 6.437684 2.864422 2.199243 4.421296 5.217445 4.251971 1.106854 4.798054 2.595756 3.111039 2.540509 5.264867 4.203327 5.636323 4.823699 4.964546 4.393148 1.788379 0.000000 3.939453 7.252040 3.533717 2.198850 5.246065 5.856008 4.755080 1.105338 5.457062 3.794329 2.522538 2.548133 6.030585 5.370798 5.953414 4.949666 5.679263 4.920400 1.790977 1.787417 0.000000 3.956122 2.836385 5.301651 5.879092 3.522788 2.197270 6.379634 5.455101 1.107056 5.405744 5.977336 6.944572 4.342050 3.807352 2.510108 6.570702 6.334290 7.349585 4.440033 5.718656 6.211157 0.000000 2.642466 3.443888 3.826964 4.187766 2.781870 2.172204 5.111750 3.664684 1.104196 3.960774 4.373811 5.245979 3.818551 3.050001 2.534071 5.359876 5.304929 5.986081 2.658371 3.972859 4.441053 1.790849 0.000000 3.474299 2.720178 4.507889 5.271086 2.843632 2.181149 5.667402 4.819107 1.105557 4.266579 5.690944 6.213368 3.799338 2.598175 3.096887 6.147999 5.553444 6.505219 3.996681 4.764935 5.736312 1.795098 1.795839 0.000000 4.408859 0.990181 5.691809 6.779265 3.253589 2.027643 6.253438 6.865474 2.633490 5.768619 6.887591 7.744118 3.459651 3.562528 2.451435 6.457794 5.784436 7.275288 6.058432 7.071918 7.807604 2.563297 3.668941 2.901773 0.000000 2.4485944 0.8000514 0.6324154 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= 120 120 121 121 121 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 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= 3741 NPrTT= 18382 LenC2= 3594 LenP2D= 12477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.71D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.934578249688 -426.013463390792 -0.078885141103 -426.195643210211 -0.182179819420 -426.200451039880 -0.004807829668 -426.202994770518 -0.002543730638 -426.203009018959 -0.000014248441 -426.203014040137 -0.000005021178 -426.202926844615 0.000087195522 -426.202926917641 -0.000000073027 -426.202926948995 -0.000000031354 -426.202926960372 -0.000000011377 -426.202926962055 -0.000000001683 -426.202926962078 -0.000000000024 -426.202926962092 -0.000000000013 -426.202926962 14 4.247081130493e+02 -1.989070825783e+03 6.411838950077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29220610. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.46796563e-02 1.07739741e-01 -1.32258883e-01 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004550660 0.024899903 -0.016643768 0.009226106 -0.027589748 0.016805032 -0.023129024 -0.012721379 -0.005823330 0.005786004 0.006211451 -0.002168039 0.024469991 -0.007776887 -0.002476546 -0.013251854 0.020870152 0.000234510 -0.007380650 -0.014156305 0.006596100 -0.002419139 0.005533043 -0.000164993 -0.001714507 0.008719886 -0.001767243 -0.000268477 0.000797524 0.012560634 0.000392156 -0.004681264 -0.006700893 -0.003518699 -0.005610346 0.003147572 -0.000246278 -0.009277680 -0.001278339 0.003040561 0.000997920 0.010716011 -0.007426508 -0.000190036 -0.010624028 0.000315222 0.001778840 -0.006137116 0.003784922 -0.004449218 0.002619068 -0.006545478 -0.001990430 -0.000060017 0.005394773 0.001404365 -0.001394979 0.000671333 0.002353153 0.007500728 -0.005946580 0.004759207 -0.001390557 0.006132888 0.004710552 -0.004844868 -0.005253408 0.002600531 -0.001769249 -0.001267913 -0.001428038 0.006590113 0.014603900 0.004234800 -0.003525802 0.027589748 0.008871707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -426.215765572532 -426.215796885932 -0.000031313400 -426.215796084403 0.000000801529 -426.215797430674 -0.000001346271 -426.215797434012 -0.000000003338 -426.215797438285 -0.000000004273 -426.215797438418 -0.000000000133 -426.215797438429 -0.000000000011 -426.215797438 8 4.240306316487e+02 -1.971008409568e+03 6.326569167078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29219192. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -18.754047 -18.751672 -9.946751 -9.943871 -9.931321 -9.888380 -9.882666 -9.882100 -9.875070 -0.925615 -0.915500 -0.719312 -0.682993 -0.649332 -0.614058 -0.563261 -0.520880 -0.508623 -0.457138 -0.423871 -0.411727 -0.397437 -0.382794 -0.371495 -0.363469 -0.353769 -0.340802 -0.326169 -0.318677 -0.312345 -0.296438 -0.289179 -0.286408 -0.271401 -0.252506 -0.214517 -0.196353 0.036100 0.073190 0.087002 0.100917 0.112961 0.117403 0.120618 0.130635 0.134911 0.142857 0.148831 0.151854 0.160772 0.172641 0.179648 0.191221 0.193120 0.194640 0.206577 0.215294 0.221542 0.223063 0.228171 0.234788 0.270826 0.274302 0.284855 0.297121 0.309178 0.318441 0.343467 0.349568 0.361503 0.366643 0.370178 0.397735 0.406980 0.414354 0.430137 0.441908 0.471683 0.485118 0.508675 0.552103 0.585553 0.656977 0.711248 0.773933 0.807887 0.858010 0.874265 0.881873 0.898715 0.903650 0.941626 0.961364 0.996490 1.005842 1.034072 1.049192 1.054075 1.071912 1.080037 1.093144 1.103268 1.145608 1.157546 1.160774 1.204695 1.257427 1.272255 1.314912 1.334033 1.390918 1.664255 1.754119 22.461902 22.508508 22.584057 22.625817 22.637071 22.641772 22.672715 41.496782 41.549542 29.118988 29.118106 15.960521 15.960873 15.958121 15.957613 15.956340 15.956273 15.957548 2.434135 2.545501 1.473391 1.608071 1.395795 1.481884 1.442580 1.603783 1.328569 1.340323 1.205556 1.329130 1.236249 1.151009 1.060204 1.152034 1.140233 1.290411 1.151460 1.257951 1.229258 1.288795 1.180011 1.527587 1.858861 1.955068 2.182585 2.220499 1.683898 1.586816 1.080494 1.287140 1.053925 1.223568 1.349913 1.648912 1.050735 1.185051 1.434844 1.093583 1.256595 1.173153 1.044161 1.070799 1.205681 1.340125 1.045906 1.268196 1.480032 1.381440 1.263594 1.346217 1.608279 1.520338 1.536181 1.307577 1.392911 1.617134 1.786087 1.736287 1.637646 1.903952 1.629998 1.955196 1.656667 1.903989 2.430625 2.414521 2.291201 1.930935 2.307593 1.850235 1.756761 2.517890 2.365524 2.605646 2.706992 3.031094 2.902130 2.904788 2.912387 2.902799 2.927597 3.012478 2.898370 2.903040 2.772950 2.820457 2.607033 2.585968 2.612632 2.675536 2.638982 2.858389 2.641179 2.587672 2.708330 2.681292 2.684479 3.034306 2.727178 2.951179 4.767131 5.167692 57.410896 57.415950 57.400495 57.400638 57.376717 57.381284 57.379571 105.851400 105.846400 4.240306316487D+02 PT686.600S Tue May 9 16:43:11 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 C C C C C C C H H H H H H H H H H H H H H H H -0.272922 -0.444838 0.099351 -0.409017 -0.248925 -0.100126 -0.767081 -0.696481 -0.706434 0.177623 0.209036 0.196505 0.219046 0.191966 0.199637 0.233859 0.229067 0.222986 0.240541 0.203000 0.212755 0.196993 0.243058 0.224726 0.345673 0.00000 -9.88838 -9.88267 -9.88210 -9.87507 -0.92561 -0.91550 -0.71931 -0.68299 -0.64933 -0.61406 -0.56326 -0.52088 -0.50862 -0.45714 -0.42387 -0.41173 -0.39744 -0.38279 -0.37150 -0.36347 -0.35377 -0.34080 -0.32617 -0.31868 -0.31234 -0.29644 -0.28918 -0.28641 -0.27140 -0.25251 -0.21452 -0.19635 0.03610 0.07319 0.08700 0.10092 0.11296 0.11740 0.12062 0.13063 0.13491 0.14286 0.14883 0.15185 0.16077 0.17264 0.17965 0.19122 0.19312 0.19464 0.20658 0.21529 0.22154 0.22306 0.22817 0.23479 0.27083 0.27430 0.28486 0.29712 0.30918 0.31844 0.34347 0.34957 0.36150 0.36664 0.37018 0.39774 0.40698 0.41435 0.43014 0.44191 0.47168 0.48512 0.50867 0.55210 0.58555 0.65698 0.71125 0.77393 0.80789 0.85801 0.87426 0.88187 0.89872 0.90365 0.94163 0.96136 0.99649 1.00584 1.03407 1.04919 1.05407 1.07191 1.08004 1.09314 1.10327 1.14561 1.15755 1.16077 1.20469 1.25743 1.27226 1.31491 1.33403 1.39092 1.66425 1.75412 22.46190 22.50851 22.58406 22.62582 22.63707 22.64177 22.67272 41.49678 41.54954 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 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 -18.75405 -18.75167 -9.94675 -9.94387 -9.93132 -9.88838 -9.88267 -9.88210 -9.87507 -0.92561 -0.91550 -0.71931 -0.68299 -0.64933 -0.61406 -0.56326 -0.52088 -0.50862 -0.45714 -0.42387 -0.41173 -0.39744 -0.38279 -0.37150 -0.36347 -0.35377 -0.34080 -0.32617 -0.31868 -0.31234 -0.29644 -0.28918 -0.28641 -0.27140 -0.25251 -0.21452 -0.19635 0.03610 0.07319 0.08700 0.10092 0.11296 0.11740 0.12062 0.13063 0.13491 0.14286 0.14883 0.15185 0.16077 0.17264 0.17965 0.19122 0.19312 0.19464 0.20658 0.21529 0.22154 0.22306 0.22817 0.23479 0.27083 0.27430 0.28486 0.29712 0.30918 0.31844 0.34347 0.34957 0.36150 0.36664 0.37018 0.39774 0.40698 0.41435 0.43014 0.44191 0.47168 0.48512 0.50867 0.55210 0.58555 0.65698 0.71125 0.77393 0.80789 0.85801 0.87426 0.88187 0.89872 0.90365 0.94163 0.96136 0.99649 1.00584 1.03407 1.04919 1.05407 1.07191 1.08004 1.09314 1.10327 1.14561 1.15755 1.16077 1.20469 1.25743 1.27226 1.31491 1.33403 1.39092 1.66425 1.75412 22.46190 22.50851 22.58406 22.62582 22.63707 22.64177 22.67272 41.49678 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13238 0.85940 0.93969 0.92886 0.93535 1.26522 1.21136 0.16442 0.45122 0.41993 1.13237 0.85948 0.94462 0.92188 0.95518 1.19217 1.28454 0.21438 0.45663 0.50485 1.17451 0.81408 0.74843 0.51696 0.75483 0.87657 0.89175 -0.01044 0.01723 0.11775 1.17430 0.81421 0.72656 0.61646 0.88374 0.86209 0.91336 0.14301 0.05862 0.18693 1.17441 0.81412 0.74866 0.59516 0.75601 0.92610 0.90454 0.01136 0.15561 0.15479 1.17448 0.81409 0.74743 0.53526 0.74948 0.85706 0.92398 0.03788 0.06671 0.16702 1.17424 0.81432 0.72642 0.68964 0.91765 0.87309 0.92309 0.22410 0.13960 0.23260 1.17425 0.81436 0.72483 0.68610 0.92699 0.86668 0.90946 0.23384 0.14344 0.21384 1.17425 0.81434 0.72750 0.67949 0.92657 0.86914 0.91847 0.24275 0.13414 0.21239 0.51609 0.31836 0.51110 0.27911 0.51284 0.30089 0.51476 0.27377 0.51292 0.30250 0.51573 0.28292 0.50814 0.26848 0.51166 0.26488 0.50860 0.27995 0.50938 0.25423 0.51094 0.28820 0.51132 0.27624 0.51073 0.28529 0.50582 0.25069 0.50782 0.27164 0.48980 0.16856 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 C C C C C C C H H H H H H H H H H H H H H H H -0.307828 -0.466100 0.098328 -0.379275 -0.240780 -0.073385 -0.714770 -0.693802 -0.699047 0.165550 0.209782 0.186266 0.211474 0.184585 0.201343 0.223385 0.223466 0.211447 0.236393 0.200865 0.212448 0.203976 0.243499 0.220539 0.341640 0.00000 -1.24869476e-01 2.73879694e-01 4.83508771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3174 0.6961 0.1229 0.7749 -52.0622 -58.1109 -57.7212 6.5454 -3.8474 -0.2818 3.9026 -2.1462 -1.7565 6.5454 -3.8474 -0.2818 30.7388 -3.3594 1.9681 -0.4818 18.7678 -12.7399 1.7042 -0.1848 -0.5790 1.2244 -1477.5045 -642.4674 -120.7282 39.2467 -51.4590 -37.8679 -7.1616 -2.6956 2.6213 -394.8908 -301.0138 -126.6838 -4.8777 -1.3803 -10.3249 0 -426.2157974 9.455E-9 3.445E-5 2.9014976,-1.5956163,-1.3058813,4.8663797,-2.8604607,-0.2095319 C01 [X(C7H16O2)] -0.1248695 0.2738797 0.0483509 @ -0.000058059 -0.000011960 0.000050196 -0.000037606 -0.000062343 -0.000082745 0.000068266 0.000036705 -0.000058762 0.000003749 0.000071992 -0.000005362 -0.000071363 -0.000023732 -0.000012549 0.000048549 0.000075623 0.000064900 0.000046225 -0.000100328 0.000032664 -0.000008915 0.000024350 -0.000059659 0.000046594 -0.000007354 -0.000011254 -0.000013321 0.000008707 0.000017606 0.000003911 -0.000021240 0.000015342 -0.000029537 -0.000011713 0.000011620 -0.000011953 -0.000000674 -0.000001763 0.000019472 -0.000000137 0.000012253 -0.000006442 -0.000015673 -0.000005491 -0.000009146 0.000009707 0.000006818 -0.000008823 0.000040442 -0.000002332 -0.000015257 0.000045001 -0.000004657 0.000001286 -0.000012739 0.000014192 0.000017587 -0.000007812 0.000003585 -0.000001113 -0.000030702 0.000005654 0.000002342 -0.000026870 -0.000014301 -0.000000428 -0.000036354 -0.000010791 -0.000023010 0.000014648 -0.000013725 0.000036991 0.000042455 0.000048559 116.0737 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000040925 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25520.inp" -scrdir="/scratch/" chk=000040925-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040925 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000180 0.000052 0.061342 0.019210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.484329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.1050506530 122 280 122 37 37 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 0 116.0737 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660419 0.000000 1.480472 4.848585 0.000000 2.409599 6.041483 1.540034 0.000000 1.465201 2.376273 2.474690 3.752007 0.000000 2.412098 1.480418 3.772015 4.765282 1.533950 0.000000 2.497099 5.336432 1.541304 2.562215 3.106583 4.513261 0.000000 2.970078 6.258431 2.575043 1.542359 4.205443 4.910019 3.943703 0.000000 2.996756 2.500088 4.270507 4.942562 2.559416 1.535505 5.387710 4.595838 0.000000 2.114071 4.904911 1.116098 2.179701 2.636148 3.988257 2.183704 2.759056 4.310994 0.000000 2.596564 6.207707 2.155738 1.107643 4.037966 4.872962 2.819008 2.184476 5.157260 3.079807 0.000000 3.370538 6.953317 2.161212 1.107976 4.601391 5.755699 2.719005 2.186888 5.975899 2.564098 1.781265 0.000000 2.138260 2.513317 2.861983 4.267105 1.108773 2.162962 2.908132 5.012892 3.499328 3.128506 4.447814 4.989886 0.000000 2.131120 2.684751 2.675988 3.998488 1.112638 2.181022 3.426297 4.274076 2.766004 2.349126 4.547090 4.727934 1.804065 0.000000 2.584916 2.133482 4.036025 4.858484 2.154207 1.111048 4.635879 5.119222 2.176920 4.521286 4.710044 5.884923 2.513465 3.083296 0.000000 2.754231 5.604609 2.184188 2.811099 3.519002 4.716664 1.105029 4.279559 5.680522 3.103186 2.617170 3.036225 3.223025 4.113196 4.573852 0.000000 2.793054 4.823415 2.205262 3.529130 2.844956 4.289373 1.104687 4.770395 5.354062 2.537145 3.819884 3.751792 2.332495 3.090694 4.512161 1.790516 0.000000 3.452472 6.338942 2.187698 2.823883 4.089801 5.544317 1.105917 4.222861 6.321931 2.533036 3.216782 2.524094 3.913436 4.219767 5.722408 1.793788 1.784365 0.000000 2.622032 5.558037 2.814580 2.184270 3.764318 4.157865 4.279006 1.103561 3.666328 3.057450 2.545008 3.101590 4.691791 3.930803 4.337087 4.540248 4.969852 4.796669 0.000000 3.438371 6.437684 2.864422 2.199243 4.421296 5.217445 4.251972 1.106855 4.798054 2.595757 3.111039 2.540509 5.264867 4.203327 5.636322 4.823700 4.964546 4.393148 1.788379 0.000000 3.939453 7.252040 3.533716 2.198849 5.246065 5.856008 4.755080 1.105337 5.457061 3.794329 2.522538 2.548132 6.030585 5.370797 5.953414 4.949667 5.679262 4.920399 1.790977 1.787417 0.000000 3.956123 2.836385 5.301652 5.879092 3.522788 2.197270 6.379635 5.455101 1.107057 5.405745 5.977336 6.944572 4.342050 3.807352 2.510108 6.570703 6.334290 7.349585 4.440034 5.718657 6.211157 0.000000 2.642467 3.443888 3.826965 4.187766 2.781871 2.172203 5.111751 3.664684 1.104195 3.960774 4.373812 5.245979 3.818551 3.050001 2.534071 5.359876 5.304929 5.986082 2.658372 3.972859 4.441053 1.790849 0.000000 3.474300 2.720178 4.507889 5.271086 2.843631 2.181149 5.667402 4.819107 1.105557 4.266580 5.690944 6.213368 3.799337 2.598175 3.096886 6.147999 5.553444 6.505219 3.996681 4.764935 5.736312 1.795098 1.795838 0.000000 4.408860 0.990182 5.691810 6.779266 3.253589 2.027643 6.253438 6.865475 2.633490 5.768619 6.887591 7.744118 3.459652 3.562528 2.451436 6.457794 5.784436 7.275289 6.058433 7.071918 7.807604 2.563297 3.668942 2.901773 0.000000 C7H16O2 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 0 116.0737 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s2s5;s3;s4;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4485942 0.8000514 0.6324154 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= 3741 NPrTT= 18382 LenC2= 3594 LenP2D= 12477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.71D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.963642476123 -426.034104010921 -0.070461534798 -426.206036179552 -0.171932168632 -426.212804576134 -0.006768396582 -426.215813334931 -0.003008758797 -426.215839668896 -0.000026333965 -426.215846000520 -0.000006331623 -426.215810262657 0.000035737862 -426.215810326832 -0.000000064175 -426.215810348914 -0.000000022082 -426.215810357681 -0.000000008766 -426.215810358784 -0.000000001104 -426.215810358846 -0.000000000061 -426.215810358847 -0.000000000001 -426.215810359 14 4.240305824631e+02 -1.971008313381e+03 6.326568699055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29219400. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29220791. 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= 7503 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= 4.03D-15 1.28D-09 XBig12= 7.46D+01 1.99D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 5.72D+00 3.10D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 7.39D-03 9.05D-03. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 8.70D-07 9.23D-05. 28 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 2.21D-11 4.67D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 1.08D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.934 0.875 84.771 -0.114 -1.086 69.479 137.817 -1.167 120.989 0.073 -5.559 117.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677.700S Tue May 9 16:46:13 2017 -18.75404 -18.75168 -9.94675 -9.94387 -9.93132 -9.88838 -9.88267 -9.88210 -9.87507 -0.92562 -0.91550 -0.71931 -0.68299 -0.64933 -0.61406 -0.56326 -0.52088 -0.50862 -0.45714 -0.42387 -0.41173 -0.39744 -0.38280 -0.37150 -0.36347 -0.35377 -0.34080 -0.32617 -0.31868 -0.31234 -0.29644 -0.28918 -0.28641 -0.27140 -0.25251 -0.21451 -0.19636 0.03610 0.07319 0.08700 0.10092 0.11296 0.11740 0.12062 0.13063 0.13491 0.14286 0.14883 0.15186 0.16077 0.17264 0.17966 0.19122 0.19312 0.19464 0.20658 0.21530 0.22154 0.22307 0.22817 0.23479 0.27083 0.27431 0.28486 0.29712 0.30918 0.31844 0.34347 0.34956 0.36151 0.36665 0.37018 0.39773 0.40698 0.41436 0.43014 0.44191 0.47168 0.48514 0.50868 0.55210 0.58556 0.65699 0.71125 0.77394 0.80788 0.85801 0.87426 0.88186 0.89872 0.90365 0.94163 0.96136 0.99649 1.00583 1.03408 1.04920 1.05408 1.07192 1.08004 1.09314 1.10327 1.14560 1.15755 1.16078 1.20470 1.25743 1.27226 1.31491 1.33403 1.39091 1.66425 1.75411 22.46190 22.50851 22.58406 22.62582 22.63707 22.64177 22.67271 41.49678 41.54953 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 C C C C C C C H H H H H H H H H H H H H H H H -0.307876 -0.466085 0.098512 -0.379419 -0.240715 -0.073440 -0.714880 -0.693772 -0.699037 0.165525 0.209806 0.186303 0.211462 0.184603 0.201347 0.223397 0.223465 0.211460 0.236400 0.200861 0.212441 0.203982 0.243482 0.220543 0.341633 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.307876 -0.124452 0.264037 0.016690 0.155350 0.127907 -0.056558 -0.044070 -0.031030 0.00000 -1.07964900e-01 2.81076948e-01 4.74572090e-02 9.99336893e+01 8.74828630e-01 8.47708441e+01 -1.14065636e-01 -1.08591171e+00 6.94789471e+01 -0.0011 -0.0009 -0.0005 5.1000 8.9097 29.2699 37.1026 58.8111 98.4263 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 36.6353 58.6480 98.3688 111.6941 143.7483 192.7891 212.6804 233.8795 247.6645 266.9761 271.3801 345.8275 368.1624 431.9211 432.8093 479.4499 509.7347 755.4653 812.8382 838.4643 866.5060 924.1502 929.5442 962.7177 982.2760 1023.7136 1042.6691 1067.0712 1086.5722 1115.1666 1117.5470 1129.2913 1176.3026 1201.2168 1243.0766 1266.0970 1296.0902 1308.5188 1327.7170 1352.8391 1360.5823 1380.1627 1381.2008 1388.0364 1403.2105 1450.5498 1463.8025 1466.0851 1473.2291 1475.0676 1476.7759 1485.8693 1489.3344 2911.1581 2938.1229 2966.7508 2976.9693 2979.2863 2980.6656 2986.6691 3009.7040 3038.9088 3070.3675 3071.3908 3076.1169 3085.7723 3092.2645 3093.3482 3571.0294 2.8479 3.5054 2.6116 1.9950 2.5195 1.3556 1.3710 1.8420 1.1420 1.0836 2.0528 3.3230 2.6061 2.7397 2.4026 2.7472 2.9191 1.6932 1.7625 2.2832 2.3352 1.3420 2.1222 1.3832 1.4407 2.9201 3.7612 1.8697 2.0316 1.8364 2.0220 1.8618 1.9620 1.3140 1.2353 1.2075 1.2802 1.1799 1.2315 1.4715 1.4621 1.2310 1.2429 1.2718 1.6169 1.0769 1.0542 1.0549 1.0638 1.0460 1.0681 1.0743 1.0554 1.0834 1.0589 1.0817 1.0374 1.0380 1.0387 1.0564 1.1036 1.1002 1.0991 1.0993 1.0987 1.1001 1.0991 1.0995 1.0662 0.0023 0.0071 0.0149 0.0147 0.0307 0.0297 0.0365 0.0594 0.0413 0.0455 0.0891 0.2342 0.2081 0.3011 0.2652 0.3721 0.4469 0.5694 0.6861 0.9457 1.0330 0.6753 1.0804 0.7553 0.8190 1.8030 2.4092 1.2543 1.4132 1.3455 1.4878 1.3989 1.5995 1.1171 1.1247 1.1404 1.2671 1.1903 1.2791 1.5868 1.5947 1.3816 1.3970 1.4437 1.8758 1.3350 1.3309 1.3359 1.3604 1.3409 1.3724 1.3975 1.3793 5.4098 5.3858 5.6093 5.4166 5.4282 5.4369 5.5520 5.8901 5.9863 6.1045 6.1098 6.1253 6.1719 6.1919 6.1987 8.0108 1.5671 0.1714 0.4919 2.8956 7.8395 1.7059 2.9195 2.0709 3.3436 155.1028 2.2742 8.1201 1.1252 2.3173 1.8942 4.4453 3.1008 4.4714 4.6649 4.8269 11.5312 4.5772 25.1248 16.6451 2.4212 126.6983 82.7058 55.7046 2.0804 22.9653 7.5098 19.4233 10.2672 14.5874 12.4671 0.2654 2.4283 13.6318 5.5108 8.6113 9.8335 3.5899 20.6606 52.7759 1.6671 3.7950 0.8539 16.1129 6.4894 6.7380 13.8054 11.7958 11.5633 49.2229 38.4601 51.0216 22.1375 41.9550 18.7182 32.0427 66.8350 12.8669 30.1173 65.7261 35.9421 40.1146 28.6564 49.3597 3.6875 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.03 -0.01 0.02 0.15 -0.01 -0.03 -0.03 0.01 0.02 0.01 -0.01 0.06 0.10 0.01 -0.06 -0.01 -0.01 -0.01 -0.15 -0.01 -0.02 0.16 0.02 0.01 -0.26 -0.04 -0.11 -0.02 0.05 0.12 0.01 -0.01 -0.02 -0.06 -0.03 0.02 0.26 0.00 0.22 0.08 0.03 -0.24 0.01 -0.01 0.09 -0.17 -0.01 -0.04 -0.21 -0.01 -0.05 -0.18 0.01 0.01 0.24 -0.06 -0.12 0.16 0.02 0.02 0.18 0.04 -0.08 -0.33 0.03 -0.03 -0.36 0.00 0.20 -0.27 0.00 -0.04 0.08 0.00 -0.14 -0.11 0.02 0.14 0.12 0.02 -0.03 -0.02 0.06 0.06 0.06 0.01 -0.11 -0.11 -0.01 0.01 -0.01 -0.12 -0.01 0.03 0.21 0.04 0.04 -0.20 0.02 -0.02 0.11 -0.02 -0.03 -0.04 0.05 0.06 0.05 0.14 0.14 0.08 -0.09 -0.17 -0.03 -0.17 -0.10 0.11 -0.01 -0.01 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