Gaussian 09 GINC-KIMIK2022 CBGUSER 000221637 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14896.inp" -scrdir="/scratch/" chk=000221637.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000221637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 14 4 5 11 12 11 6 7 11 15 16 8 17 9 18 10 19 10 20 21 13 22 23 14 24 1.394 1.4329 1.3753 1.4642 1.2043 1.396 1.4073 1.5247 1.1142 1.1063 1.3998 1.0894 1.3928 1.087 1.397 1.0902 1.4024 1.0899 1.0873 1.4415 1.113 1.1118 1.2048 1.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 6 1 1 1 11 11 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 2 2 2 13 13 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 12 6 7 7 11 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 3 5 5 13 22 23 22 23 23 119.0114 118.0118 125.6445 111.8109 122.5339 110.9164 101.6042 111.9645 111.41 110.4045 110.2746 117.9742 121.8073 120.1681 118.1478 119.9051 121.9467 120.7436 119.2635 119.992 120.5095 119.656 119.8343 120.088 120.0787 119.8325 122.8794 107.4912 129.6131 109.4026 109.3132 101.546 112.3226 112.8584 110.8221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 12 13 12 13 13 14 13 14 14 24 14 24 16 19 16 19 -1 -1 -2 -2 179.8911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0611 180.0604 179.6408 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 5 5 4 4 4 12 12 11 11 11 1 1 7 7 1 1 6 6 1 1 15 15 16 16 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 5 5 5 11 11 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 11 15 16 3 5 13 22 23 8 17 8 17 9 18 9 18 2 3 2 3 2 3 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 -17.5428 163.626 83.371 -158.1115 -40.4495 -1.7224 176.9391 -91.2133 32.163 149.2947 -179.1227 -1.7006 -0.4099 177.0122 179.0576 -0.6929 0.1843 -179.5662 108.4355 -73.0237 -3.9699 174.5709 -126.8565 51.6843 0.1264 179.7667 -177.3397 2.3006 0.3289 -179.8382 -179.926 -0.0931 0.372 -179.9548 -179.2657 0.4075 -0.6059 179.7201 179.5615 -0.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4905 LenP2D= 16625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.52D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00189 0.00562 0.01834 0.02029 0.02062 0.02101 0.02109 0.02123 0.02141 0.02164 0.02207 0.02374 0.02887 0.03013 0.03642 0.04239 0.06706 0.06981 0.07392 0.08128 0.10325 0.10854 0.11634 0.13314 0.14944 0.15849 0.15896 0.15988 0.16002 0.16049 0.16163 0.20049 0.21614 0.21991 0.22235 0.23348 0.25047 0.26462 0.26802 0.27228 0.30671 0.31769 0.32255 0.32406 0.32572 0.33820 0.34621 0.34808 0.34838 0.35068 0.35157 0.35278 0.39572 0.40990 0.41814 0.42473 0.43890 0.45559 0.45960 0.46698 0.48150 0.49204 0.59001 0.93511 1.02392 RFO step: Lambda=-5.45689848D-08. 1 2 0.00081458 0.00000042 0.00000032 0.00000003 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 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 2.67348 2.73584 2.65824 2.83765 2.34790 2.67372 2.67362 2.90011 2.08498 2.09227 2.67382 2.06871 2.66208 2.06773 2.66763 2.07077 2.67728 2.07044 2.06910 2.77049 2.08903 2.08257 2.32829 2.03183 2.06529 2.02757 2.17575 2.00090 2.10643 1.97664 1.83995 1.96486 1.88730 1.90602 1.88434 2.07737 2.12586 2.07982 2.08675 2.07270 2.12373 2.10977 2.07802 2.09538 2.10331 2.08340 2.09647 2.08274 2.09988 2.10056 2.17499 1.87789 2.22994 1.93932 1.89421 1.82279 1.93377 1.94428 1.92606 3.16523 3.13475 3.14754 3.13649 -0.03930 3.08704 1.34901 -2.87415 -0.82399 -0.02298 -3.13736 -1.74400 0.38641 2.44097 3.12191 -0.03803 -0.00356 3.11968 -3.12507 0.01865 0.00194 -3.13753 -3.06094 0.10898 1.18995 -1.92331 -0.85633 2.31359 0.00131 3.13624 -3.12243 0.01251 0.00197 -3.13955 3.14138 -0.00014 0.00252 3.13922 -3.13235 0.00436 -0.00418 -3.14088 3.13734 0.00064 -0.00001 -0.00003 -0.00010 0.00008 -0.00003 -0.00002 0.00000 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00019 -0.00028 0.00044 0.00007 -0.00003 -0.00001 0.00033 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00016 -0.00001 0.00000 -0.00002 -0.00002 0.00008 -0.00002 0.00003 -0.00009 0.00006 -0.00009 0.00003 -0.00001 -0.00017 0.00006 0.00018 -0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00006 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00021 -0.00020 -0.00018 -0.00024 -0.00015 0.00024 0.00016 0.00014 -0.00014 0.00006 0.00005 -0.00002 -0.00005 -0.00003 0.00000 -0.00023 0.00000 0.00000 0.00019 -0.00157 -0.00154 -0.00156 0.00011 0.00017 0.00009 0.00015 -0.00008 -0.00009 -0.00007 -0.00007 0.00103 0.00122 0.00115 0.00134 0.00099 0.00118 -0.00005 -0.00015 -0.00011 -0.00021 0.00000 -0.00012 0.00001 -0.00011 -0.00001 -0.00019 0.00008 -0.00010 0.00004 0.00022 0.00016 0.00034 -0.00002 0.00005 -0.00010 0.00007 -0.00004 -0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00003 0.00007 -0.00004 -0.00001 -0.00004 0.00004 -0.00010 -0.00001 0.00011 0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00011 -0.00009 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00006 0.00001 -0.00006 -0.00010 0.00008 0.00016 -0.00020 -0.00036 -0.00022 0.00014 0.00021 -0.00023 -0.00023 -0.00027 0.00002 -0.00001 -0.00006 -0.00009 0.00002 -0.00006 0.00010 0.00001 0.00048 0.00056 0.00060 0.00067 0.00053 0.00060 -0.00002 0.00005 0.00001 0.00008 -0.00005 -0.00005 0.00004 0.00004 0.00007 0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00014 -0.00038 0.00051 0.00003 -0.00004 0.00001 0.00038 -0.00001 -0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00010 -0.00001 0.00003 -0.00027 0.00005 0.00030 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00008 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00010 0.00012 -0.00022 -0.00013 -0.00026 -0.00015 0.00023 0.00017 0.00011 -0.00008 0.00007 0.00000 -0.00012 0.00003 0.00013 -0.00020 -0.00059 -0.00022 0.00014 0.00039 -0.00180 -0.00177 -0.00183 0.00013 0.00017 0.00003 0.00007 -0.00006 -0.00016 0.00003 -0.00006 0.00151 0.00177 0.00175 0.00201 0.00152 0.00178 -0.00007 -0.00010 -0.00011 -0.00013 -0.00005 -0.00017 0.00005 -0.00007 0.00005 -0.00016 0.00008 -0.00014 0.00001 0.00022 0.00013 0.00034 2.67346 2.73570 2.65786 2.83816 2.34793 2.67368 2.67363 2.90049 2.08497 2.09222 2.67383 2.06871 2.66207 2.06772 2.66761 2.07076 2.67728 2.07043 2.06910 2.77030 2.08902 2.08257 2.32827 2.03181 2.06532 2.02753 2.17575 2.00089 2.10645 1.97654 1.83995 1.96489 1.88703 1.90607 1.88463 2.07736 2.12588 2.07980 2.08673 2.07264 2.12381 2.10975 2.07805 2.09536 2.10331 2.08342 2.09646 2.08275 2.09987 2.10055 2.17509 1.87801 2.22972 1.93919 1.89395 1.82264 1.93400 1.94445 1.92618 3.16516 3.13482 3.14753 3.13637 -0.03927 3.08717 1.34881 -2.87474 -0.82421 -0.02284 -3.13696 -1.74580 0.38464 2.43914 3.12205 -0.03786 -0.00353 3.11975 -3.12513 0.01849 0.00197 -3.13760 -3.05943 0.11076 1.19171 -1.92130 -0.85481 2.31537 0.00123 3.13614 -3.12253 0.01238 0.00192 -3.13972 3.14143 -0.00021 0.00258 3.13907 -3.13227 0.00422 -0.00417 -3.14066 3.13747 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.003891 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.540669e-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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 14 4 5 11 12 11 6 7 11 15 16 8 17 9 18 10 19 10 20 21 13 22 23 14 24 1.4147 1.4477 1.4067 1.5016 1.2425 1.4149 1.4148 1.5347 1.1033 1.1072 1.4149 1.0947 1.4087 1.0942 1.4117 1.0958 1.4168 1.0956 1.0949 1.4661 1.1055 1.1021 1.2321 1.0752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 11 1 1 6 1 1 1 11 11 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 2 2 2 13 13 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 12 6 7 7 11 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 3 5 5 13 22 23 22 23 23 118.3323 116.1712 124.6614 114.6434 120.6894 113.2531 105.4216 112.5783 108.1342 109.2068 107.9647 119.0243 121.8026 119.1649 119.5619 118.7569 121.681 120.8808 119.0616 120.0565 120.5109 119.37 120.1191 119.3321 120.3143 120.3531 124.6179 107.595 127.7661 111.1149 108.5302 104.4381 110.7968 111.3991 110.3552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 12 13 12 13 14 13 14 24 14 16 19 16 -1 -1 -2 181.3546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6079 180.3405 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 5 5 4 4 4 12 12 11 11 11 1 1 7 7 1 1 6 6 1 1 15 15 16 16 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 5 5 5 11 11 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 11 15 16 3 5 13 22 23 8 17 8 17 9 18 9 18 2 3 2 3 2 3 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 -2.2516 176.8746 77.2924 -164.6767 -47.2114 -1.3166 -179.7574 -99.924 22.1394 139.8574 178.8725 -2.1789 -0.204 178.7447 -179.0531 1.0683 0.1111 -179.7674 -175.3788 6.2444 68.1794 -110.1975 -49.0643 132.5588 0.075 179.6934 -178.9018 0.7166 0.1131 -179.883 179.988 -0.0081 0.1445 179.8643 -179.4702 0.2496 -0.2395 -179.9592 179.7566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259303 0.000000 3.128893 2.267208 0.000000 1.394008 4.302238 3.414126 0.000000 1.432908 2.340207 2.473134 2.435976 0.000000 2.481991 4.616230 3.066160 1.396019 2.927576 0.000000 2.319816 5.453200 4.732359 1.407303 3.638780 2.458152 0.000000 3.717557 5.970072 4.241738 2.396138 4.314991 1.399772 2.809916 0.000000 3.609719 6.625043 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-0.00144 0.00611 0.00096 0.00141 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85937 0.94291 0.90171 1.01602 1.17158 1.26371 0.18318 0.36054 0.42407 1.13240 0.85924 0.95561 0.87713 1.02368 1.21858 1.18817 0.19495 0.40807 0.38126 1.13246 0.85920 0.97578 0.83092 1.25098 1.06240 1.09863 0.41561 0.32472 0.24206 1.17445 0.81401 0.78052 0.27925 0.81225 0.91135 0.82450 -0.05930 -0.02128 0.13415 1.17432 0.81412 0.74540 0.66392 0.79148 0.92843 0.90528 0.07859 0.19016 0.13773 1.17429 0.81413 0.75066 0.50618 0.94892 0.88744 0.82043 0.10886 0.12627 0.19692 1.17433 0.81411 0.75171 0.53166 0.90094 0.91006 0.82946 0.05466 0.20043 0.21641 1.17439 0.81411 0.75561 0.52518 0.90739 0.90596 0.80408 -0.02141 0.15563 0.21555 1.17440 0.81415 0.75755 0.50144 0.92627 0.89456 0.79716 0.10760 0.05930 0.16245 1.17436 0.81418 0.75325 0.51416 0.92511 0.88665 0.81746 0.12337 0.04239 0.20797 1.17457 0.81397 0.81434 0.19161 0.82389 0.76481 0.88790 0.06217 0.10607 0.07591 1.17431 0.81422 0.74638 0.66273 0.79968 0.95659 0.87952 0.07622 0.16884 0.13791 1.17451 0.81403 0.76094 0.21113 0.87353 0.88255 0.81746 0.05127 0.00194 0.15006 1.17452 0.81405 0.74483 0.53314 0.87406 0.90789 0.79886 0.19880 0.19981 0.22604 0.50474 0.23106 0.50892 0.26530 0.51171 0.21246 0.51463 0.22712 0.51856 0.25220 0.51906 0.25072 0.51958 0.24957 0.49876 0.24282 0.50405 0.24579 0.51686 0.19033 1.5158 -0.2775 0.6669 1.6791 -67.3735 -76.6520 -81.6786 -1.3247 1.2787 -2.0737 7.8612 -1.4173 -6.4439 -1.3247 1.2787 -2.0737 31.9733 23.8838 14.0803 14.4422 -2.1966 -11.8551 8.1602 10.2475 1.6388 -20.2573 -4086.2234 -421.1312 -326.4030 -159.3094 52.8298 33.5991 -64.9196 -38.7084 -75.0756 -699.7678 -860.6606 -126.1290 -29.3987 5.0716 38.9735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678450 0.000000 2.890881 2.346960 0.000000 1.414746 4.382306 3.347843 0.000000 1.447743 2.374685 2.496891 2.457955 0.000000 2.506029 4.239525 3.503116 1.414871 2.908990 0.000000 2.381690 5.731028 4.406012 1.414821 3.714258 2.459052 0.000000 3.769404 5.524106 4.647921 2.438541 4.321604 1.414927 2.823547 0.000000 3.687056 6.726391 5.354090 2.439840 4.893959 2.831971 1.408714 2.441190 0.000000 4.236911 6.648736 5.465530 2.826046 5.147373 2.458679 2.453207 1.411651 1.416757 0.000000 2.491084 1.406681 1.242453 3.192521 1.534674 3.305722 4.461386 4.631651 5.507844 5.587813 0.000000 4.949635 1.501620 2.793936 5.523276 3.783477 5.235283 6.826892 6.370801 7.720359 7.531963 2.469189 0.000000 5.665109 2.447525 3.567394 5.923349 4.562061 5.284863 7.246952 6.195881 7.922669 7.471352 3.329096 1.466078 0.000000 6.485873 3.540024 4.505410 6.524630 5.459182 5.656222 7.822002 6.341689 8.317168 7.667689 4.327432 2.697963 1.232080 0.000000 2.040294 2.675321 3.120822 3.325226 1.103321 3.963873 4.406188 5.364797 5.694290 6.101728 2.150945 4.082528 5.087326 6.094132 0.000000 2.133700 2.540782 3.243721 2.709153 1.107183 2.744626 4.038885 4.091836 5.044437 5.074920 2.167731 3.989360 4.496769 5.233626 1.787937 0.000000 2.806375 3.436336 3.201214 2.198354 2.628004 1.094715 3.460400 2.170275 3.926361 3.441232 2.791259 4.390996 4.325662 4.670106 3.707580 2.244519 0.000000 2.552212 6.141609 4.757401 2.165303 3.997323 3.439225 1.094195 3.917464 2.191073 3.454609 4.831722 7.271135 7.870185 8.559596 4.451928 4.496719 4.353008 0.000000 4.667072 5.815100 5.163703 3.428465 4.981271 2.170046 3.919319 1.095805 3.437202 2.177862 5.125511 6.513766 6.089948 6.022021 6.054120 4.600326 2.480725 5.013165 0.000000 4.548870 7.749796 6.266464 3.430361 5.848955 3.927582 2.167676 3.436658 1.095630 2.182986 6.489111 8.736187 8.973713 9.373194 6.568480 6.054551 5.021966 2.520834 4.347019 0.000000 5.331460 7.627359 6.433207 3.920966 6.221867 3.450011 3.445242 2.179890 2.184906 1.094921 6.607417 8.436215 8.254194 8.327905 7.187834 6.097738 4.341309 4.363323 2.513149 2.519838 0.000000 4.950464 2.128853 2.349008 5.514081 4.010253 5.359171 6.698021 6.454330 7.592051 7.495064 2.521624 1.105465 2.126573 3.256652 4.324737 4.462245 4.672900 7.074909 6.677248 8.548673 8.392729 0.000000 5.653090 2.072344 3.694674 6.385513 4.382623 6.179439 7.697118 7.367876 8.668257 8.533144 3.246161 1.102051 2.131410 3.258863 4.434060 4.564917 5.315935 8.064504 7.518290 9.679205 9.460804 1.812208 0.000000 7.293115 4.551207 5.416707 7.176686 6.331911 6.160030 8.433524 6.648359 8.782136 7.984479 5.276927 3.773118 2.307258 1.075199 7.029822 6.008298 5.190325 9.248056 6.159466 9.828232 8.530568 4.287549 4.292237 0.000000 1.3092371 0.3450312 0.2929559 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4959 LenP2D= 16791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.89D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.665673081209 -649.642123841387 0.023549239821 -649.807664986692 -0.165541145305 -649.780401955126 0.027263031567 -649.890707543926 -0.110305588800 -649.903271730698 -0.012564186772 -649.904028957340 -0.000757226642 -649.904349365760 -0.000320408420 -649.904376525818 -0.000027160058 -649.904408093772 -0.000031567954 -649.904407340479 0.000000753293 -649.904408510918 -0.000001170439 -649.904408517000 -0.000000006082 -649.904408564716 -0.000000047716 -649.904408568631 -0.000000003915 -649.904408568805 -0.000000000174 -649.904408568833 -0.000000000028 -649.904408568823 0.000000000011 -649.904408569 18 6.475884863981e+02 -3.125523827944e+03 1.024270114596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96365955e-01 -1.09190913e-01 2.62368517e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003129942 0.008198152 0.000790232 0.000077210 0.014846306 0.017675909 -0.014212380 -0.039062327 -0.056968764 -0.003338606 0.013530167 0.004577663 0.007200968 0.004396761 0.014166019 0.006465875 -0.007201306 0.000419297 -0.001565088 -0.001151595 -0.002293468 -0.001565176 -0.009013471 -0.003803692 -0.010133984 0.006070728 0.000317330 -0.009282937 -0.003705506 -0.004931717 0.010563743 0.025908871 0.053552592 -0.001964936 0.018365056 -0.010532233 -0.019836114 0.026316350 -0.013337590 0.013499871 -0.014210552 0.004567940 0.004277217 -0.010632019 -0.007507262 -0.000074855 -0.001611687 -0.000703069 0.001572331 -0.000504133 -0.000510895 0.001571257 0.003314054 0.002496087 0.000051820 -0.003229171 -0.001778763 -0.003515262 0.002134007 0.000306256 -0.004548647 -0.001860750 -0.002552118 0.003833513 0.000359247 0.003442452 0.002300639 -0.006485345 -0.005561198 0.021753482 -0.024771836 0.008168992 0.056968764 0.013864809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.918559679057 -649.918637420569 -0.000077741512 -649.918634973506 0.000002447062 -649.918638204240 -0.000003230733 -649.918564778610 0.000073425630 -649.918564711863 0.000000066746 -649.918564995490 -0.000000283626 -649.918565065671 -0.000000070181 -649.918565111023 -0.000000045351 -649.918565111732 -0.000000000710 -649.918565111851 -0.000000000119 -649.918565111889 -0.000000000037 -649.918565111885 0.000000000004 -649.918565112 13 6.467403020756e+02 -3.114220575891e+03 1.019127449009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825461 -18.800623 -18.782335 -10.046601 -9.995377 -9.981450 -9.966296 -9.934319 -9.926410 -9.908649 -9.908172 -9.907029 -9.902568 -9.900987 -1.026596 -0.978503 -0.951529 -0.775090 -0.739628 -0.703897 -0.677285 -0.669387 -0.642960 -0.562692 -0.550278 -0.524956 -0.497772 -0.489616 -0.474896 -0.458345 -0.443575 -0.437617 -0.427169 -0.409004 -0.404729 -0.387456 -0.375190 -0.363930 -0.344362 -0.332187 -0.323763 -0.312533 -0.288066 -0.284376 -0.281504 -0.266029 -0.255524 -0.248042 -0.226351 -0.196955 -0.064467 -0.041545 -0.036826 -0.026228 -0.006820 0.041307 0.075369 0.078189 0.088511 0.100415 0.103332 0.116351 0.126410 0.135385 0.139055 0.142960 0.152977 0.158618 0.160644 0.178384 0.191213 0.198884 0.208687 0.217382 0.221645 0.231277 0.239259 0.252487 0.263989 0.271802 0.274671 0.289983 0.298651 0.309514 0.314684 0.332344 0.341654 0.350245 0.359402 0.369387 0.371341 0.379715 0.393499 0.396974 0.399474 0.412487 0.418159 0.429900 0.435046 0.443248 0.463593 0.469529 0.475138 0.485775 0.493410 0.523721 0.529329 0.593705 0.599544 0.615436 0.630244 0.636704 0.658637 0.681329 0.712076 0.728514 0.787112 0.812847 0.818882 0.825043 0.859777 0.874660 0.881813 0.903874 0.918135 0.924940 0.940100 0.947358 0.957480 1.000032 1.030215 1.040701 1.070369 1.102337 1.117130 1.155433 1.172517 1.208029 1.236887 1.304553 1.315977 1.344546 1.490373 1.644411 1.693815 1.799903 22.270708 22.323215 22.369569 22.527974 22.550138 22.558477 22.562146 22.630243 22.671694 22.733233 22.770954 41.478586 41.518225 41.557800 29.115944 29.116079 29.116759 15.956847 15.958995 15.956970 15.957316 15.952795 15.956427 15.956112 15.954945 15.956385 15.954703 15.956259 2.480691 2.541945 2.824222 1.541074 1.689331 1.735615 1.615976 1.780716 1.762416 1.776758 1.511334 1.682457 1.348918 1.399567 1.337072 1.320016 1.532423 1.228807 1.646182 1.462024 1.879754 1.421718 1.217933 1.641378 1.478965 1.972944 1.500835 1.535467 1.941449 1.701408 2.209800 1.476972 1.232525 2.264539 1.140668 1.669716 2.238040 1.732579 1.426481 1.580611 1.320756 2.143489 1.601817 1.781684 1.437199 1.346863 1.711429 1.693382 1.287367 1.947664 1.142054 1.190090 1.405324 1.450185 1.311300 1.685730 1.859564 1.662448 1.903530 1.147444 1.015579 1.247235 1.225884 1.478622 1.331102 1.441149 1.463817 1.567749 1.905264 1.647010 1.539386 1.678324 1.760827 1.420225 1.700612 1.687899 1.650452 1.651934 1.593952 1.872695 1.828617 1.639438 1.823981 1.766620 2.193245 2.010036 1.713274 2.438556 1.895328 1.939258 2.058166 2.144171 1.624567 2.358148 2.019699 3.119928 2.178486 2.331496 1.976788 2.651382 2.898573 2.277588 2.731543 3.188677 2.776862 2.750808 3.015009 2.794020 2.874449 2.896198 2.920672 2.833785 2.906031 2.847755 3.034205 3.026311 2.773734 3.010877 2.737153 2.676805 2.661584 3.069291 2.598839 2.667110 2.746905 3.403636 2.758491 2.899549 2.936782 4.997231 5.287721 5.384365 57.407684 57.376657 57.405325 57.404530 57.395598 57.395808 57.380249 57.392678 57.396117 57.440208 57.381511 105.849771 105.841845 105.841199 6.467403020756D+02 PT4366.200S Mon Dec 4 18:59:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.94510 0.90461 1.00977 1.17086 1.25198 0.20237 0.36989 0.41027 1.13246 0.85923 0.95506 0.89909 0.99334 1.23900 1.16797 0.17629 0.45855 0.38153 1.13256 0.85910 0.98131 0.85472 1.26830 1.03176 1.06971 0.42699 0.36033 0.21768 1.17449 0.81405 0.77977 0.28867 0.86844 0.85429 0.80213 -0.09764 -0.02358 0.14512 1.17433 0.81414 0.74358 0.65899 0.73448 0.98114 0.90373 0.06398 0.21210 0.14174 1.17432 0.81417 0.74907 0.51109 0.92594 0.88757 0.82329 0.15723 0.05630 0.24051 1.17435 0.81413 0.75075 0.54675 0.88653 0.93105 0.80986 0.07289 0.17871 0.21073 1.17443 0.81413 0.75582 0.53232 0.89887 0.91922 0.78145 -0.00439 0.14834 0.20608 1.17443 0.81418 0.75758 0.51374 0.92019 0.89937 0.78044 0.14577 -0.01310 0.20028 1.17440 0.81420 0.75294 0.52742 0.90492 0.90361 0.80238 0.08020 0.06229 0.23410 1.17468 0.81398 0.81322 0.23355 0.81740 0.72624 0.88473 0.06172 0.15648 0.05674 1.17435 0.81422 0.74567 0.66855 0.81868 0.91505 0.88276 0.11216 0.11002 0.14689 1.17455 0.81410 0.76142 0.24766 0.80483 0.92351 0.81224 0.17393 -0.09218 0.13349 1.17456 0.81412 0.74374 0.56618 0.77376 0.95499 0.81173 0.23012 0.16033 0.23033 0.50748 0.21812 0.50651 0.24992 0.51585 0.24794 0.51155 0.23703 0.51600 0.25988 0.51593 0.25595 0.51570 0.25615 0.50036 0.23245 0.50771 0.24004 0.49747 0.22114 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 O O O C C C C C C C C C C C H H H H H H H H H H -0.256529 -0.262522 -0.202463 0.394257 -0.428211 -0.339481 -0.375751 -0.226281 -0.192878 -0.256452 0.261257 -0.388367 0.246461 -0.459872 0.274400 0.243572 0.236206 0.251420 0.224123 0.228127 0.228153 0.267187 0.252251 0.281394 0.00000 7.45354438e-01 -5.66076064e-01 4.15875434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8945 -1.4388 1.0570 2.6032 -67.8260 -74.5263 -83.7541 0.9562 1.8745 6.2483 7.5428 0.8425 -8.3853 0.9562 1.8745 6.2483 21.2545 -20.2429 20.5782 23.6088 12.0086 -22.6433 12.4202 1.3100 -7.4917 5.7946 -3461.2017 -678.6015 -387.5197 41.4001 84.6770 -39.0762 -77.3834 25.0012 -135.0931 -646.9895 -726.3110 -178.5881 11.8971 -14.6186 10.8306 0 -649.9185651 4.592E-9 3.387E-5 5.6078636,0.6263748,-6.2342384,0.7109191,1.3936809,4.6454612 C01 [X(C11H10O3)] 0.7453544 -0.5660761 0.4158754 @ 0.000026141 -0.000021683 -0.000006920 -0.000134588 0.000055211 0.000026271 0.000003864 0.000001931 0.000031164 0.000011157 -0.000012411 0.000004883 -0.000076877 0.000002890 0.000093284 -0.000007406 0.000019965 0.000006402 -0.000014977 0.000005255 -0.000014786 -0.000006988 -0.000003804 -0.000001103 0.000009711 0.000005756 -0.000006292 0.000007207 -0.000010354 0.000014210 0.000133165 -0.000038472 -0.000051658 0.000076595 -0.000063929 -0.000087576 0.000002726 0.000015436 0.000005593 -0.000005385 0.000009882 0.000010732 0.000005420 0.000012161 -0.000023863 -0.000012315 0.000003037 -0.000015615 -0.000003266 -0.000001213 -0.000003450 0.000005702 -0.000003107 0.000002003 -0.000001097 0.000002178 -0.000002005 -0.000000845 -0.000005327 0.000003132 0.000002712 0.000003924 -0.000008211 -0.000012520 0.000006277 0.000006186 -0.000009336 0.000006738 0.000014013 0.000001200 0.000009660 0.000003605 180.11589999999995 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000221637 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30358.inp" -scrdir="/scratch/" chk=000221637-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 000221637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000043 0.137069 0.035373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.4342431880 160 376 160 50 50 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 24 24 24 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678450 0.000000 2.890881 2.346961 0.000000 1.414746 4.382306 3.347842 0.000000 1.447743 2.374686 2.496891 2.457954 0.000000 2.506030 4.239526 3.503116 1.414871 2.908990 0.000000 2.381690 5.731028 4.406012 1.414821 3.714258 2.459052 0.000000 3.769405 5.524107 4.647921 2.438541 4.321604 1.414926 2.823546 0.000000 3.687057 6.726392 5.354090 2.439841 4.893959 2.831972 1.408714 2.441190 0.000000 4.236911 6.648737 5.465530 2.826046 5.147373 2.458679 2.453207 1.411651 1.416757 0.000000 2.491084 1.406682 1.242453 3.192520 1.534675 3.305722 4.461386 4.631651 5.507844 5.587813 0.000000 4.949635 1.501620 2.793935 5.523275 3.783477 5.235283 6.826891 6.370801 7.720359 7.531962 2.469189 0.000000 5.665110 2.447525 3.567394 5.923349 4.562061 5.284864 7.246952 6.195882 7.922669 7.471353 3.329097 1.466078 0.000000 6.485873 3.540024 4.505410 6.524630 5.459182 5.656222 7.822002 6.341689 8.317169 7.667689 4.327433 2.697963 1.232081 0.000000 2.040294 2.675321 3.120822 3.325226 1.103321 3.963873 4.406188 5.364797 5.694290 6.101728 2.150945 4.082527 5.087326 6.094133 0.000000 2.133700 2.540783 3.243721 2.709152 1.107183 2.744626 4.038885 4.091835 5.044437 5.074919 2.167731 3.989360 4.496770 5.233627 1.787937 0.000000 2.806376 3.436336 3.201214 2.198354 2.628003 1.094715 3.460399 2.170275 3.926361 3.441232 2.791259 4.390995 4.325663 4.670106 3.707580 2.244519 0.000000 2.552211 6.141609 4.757401 2.165303 3.997323 3.439225 1.094195 3.917464 2.191073 3.454609 4.831721 7.271134 7.870185 8.559596 4.451928 4.496718 4.353007 0.000000 4.667072 5.815100 5.163703 3.428465 4.981270 2.170045 3.919318 1.095804 3.437202 2.177862 5.125510 6.513765 6.089948 6.022021 6.054120 4.600325 2.480725 5.013165 0.000000 4.548870 7.749796 6.266463 3.430361 5.848955 3.927582 2.167676 3.436658 1.095629 2.182987 6.489110 8.736186 8.973713 9.373194 6.568479 6.054550 5.021965 2.520833 4.347019 0.000000 5.331460 7.627360 6.433206 3.920967 6.221867 3.450010 3.445242 2.179890 2.184907 1.094921 6.607417 8.436214 8.254195 8.327905 7.187833 6.097738 4.341309 4.363322 2.513148 2.519838 0.000000 4.950464 2.128853 2.349008 5.514081 4.010253 5.359171 6.698021 6.454330 7.592052 7.495065 2.521624 1.105465 2.126573 3.256652 4.324736 4.462245 4.672900 7.074909 6.677248 8.548672 8.392729 0.000000 5.653090 2.072343 3.694675 6.385513 4.382623 6.179440 7.697118 7.367877 8.668257 8.533144 3.246162 1.102052 2.131411 3.258864 4.434060 4.564917 5.315936 8.064504 7.518290 9.679205 9.460804 1.812208 0.000000 7.293115 4.551207 5.416706 7.176686 6.331911 6.160030 8.433523 6.648359 8.782137 7.984479 5.276928 3.773118 2.307258 1.075198 7.029822 6.008298 5.190325 9.248056 6.159466 9.828232 8.530567 4.287550 4.292237 0.000000 C11H10O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:24OOO1C3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s6;s7;s8s9;s2s3s5;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3092370 0.3450312 0.2929559 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= 5460 NPrTT= 28290 LenC2= 4959 LenP2D= 16791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.89D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.682428812694 -649.593229390499 0.089199422195 -649.809806879068 -0.216577488569 -649.796985712717 0.012821166351 -649.889443516373 -0.092457803656 -649.917227375444 -0.027783859071 -649.918026744074 -0.000799368630 -649.918546886405 -0.000520142331 -649.918609252045 -0.000062365640 -649.918611030308 -0.000001778263 -649.918528129212 0.000082901096 -649.918528336735 -0.000000207523 -649.918528351447 -0.000000014712 -649.918528488097 -0.000000136651 -649.918528514676 -0.000000026578 -649.918528515958 -0.000000001282 -649.918528516006 -0.000000000048 -649.918528516030 -0.000000000024 -649.918528516030 0.000000000000 -649.918528516 19 6.467405218894e+02 -3.114220930224e+03 1.019127636631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 2.76D+02 7.34D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.09D+02 2.36D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.17D+00 1.91D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 3.73D-04 2.23D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 6.44D-08 2.44D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 8.62D-12 3.92D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.56D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.326 1.214 137.828 -16.451 -4.706 73.673 237.069 1.167 287.160 -48.540 -14.549 139.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.400S Mon Dec 4 19:03:46 2017 -18.82545 -18.80062 -18.78234 -10.04661 -9.99537 -9.98145 -9.96629 -9.93430 -9.92640 -9.90864 -9.90817 -9.90702 -9.90256 -9.90098 -1.02660 -0.97850 -0.95153 -0.77508 -0.73962 -0.70389 -0.67729 -0.66938 -0.64296 -0.56269 -0.55028 -0.52495 -0.49777 -0.48961 -0.47490 -0.45834 -0.44357 -0.43761 -0.42717 -0.40900 -0.40473 -0.38746 -0.37519 -0.36394 -0.34436 -0.33219 -0.32376 -0.31253 -0.28806 -0.28437 -0.28150 -0.26602 -0.25552 -0.24805 -0.22636 -0.19695 -0.06447 -0.04154 -0.03682 -0.02623 -0.00681 0.04131 0.07535 0.07820 0.08853 0.10042 0.10333 0.11636 0.12642 0.13540 0.13906 0.14296 0.15299 0.15864 0.16065 0.17839 0.19121 0.19889 0.20870 0.21739 0.22168 0.23128 0.23928 0.25249 0.26400 0.27182 0.27471 0.29005 0.29866 0.30951 0.31468 0.33231 0.34165 0.35024 0.35939 0.36941 0.37135 0.37972 0.39352 0.39699 0.39952 0.41250 0.41823 0.42992 0.43506 0.44327 0.46363 0.46950 0.47516 0.48577 0.49340 0.52361 0.52937 0.59372 0.59953 0.61542 0.63021 0.63665 0.65857 0.68134 0.71207 0.72846 0.78710 0.81286 0.81889 0.82505 0.85981 0.87467 0.88182 0.90388 0.91815 0.92493 0.94009 0.94737 0.95749 1.00003 1.03022 1.04068 1.07038 1.10233 1.11718 1.15545 1.17252 1.20802 1.23689 1.30458 1.31599 1.34456 1.49038 1.64437 1.69383 1.79990 22.27071 22.32322 22.36956 22.52798 22.55014 22.55848 22.56215 22.63025 22.67170 22.73325 22.77096 41.47859 41.51822 41.55781 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 O O O C C C C C C C C C C C H H H H H H H H H H -0.256520 -0.262517 -0.202349 0.394247 -0.428066 -0.339509 -0.375730 -0.226214 -0.192908 -0.256488 0.261021 -0.388277 0.246526 -0.459895 0.274364 0.243552 0.236232 0.251385 0.224086 0.228148 0.228165 0.267142 0.252224 0.281380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.256520 -0.262517 -0.202349 0.394247 0.089850 -0.103276 -0.124345 -0.002128 0.035240 -0.028323 0.261021 0.131088 0.246526 -0.178515 0.00000 7.50100889e-01 2.97788238e-01 -6.30379558e-01 1.51326404e+02 1.21365840e+00 1.37827501e+02 -1.64512862e+01 -4.70557781e+00 7.36734226e+01 -13.5976 -4.6497 -0.8920 -0.0009 -0.0006 -0.0005 9.2160 28.2883 42.5687 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 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 5.4917 28.2834 42.5634 46.7257 88.2623 166.9280 212.3081 235.2872 252.8643 296.3323 298.3086 323.1287 410.0977 471.2691 501.2574 506.3331 554.8173 579.1172 611.4145 634.4708 652.2224 685.4807 691.4626 756.2199 759.8736 821.0541 822.7320 881.1017 892.0026 961.0836 964.4057 982.3032 983.8589 1001.8227 1005.2955 1016.6947 1035.5046 1085.4369 1091.7945 1167.0825 1181.3895 1201.3934 1236.4961 1246.1723 1314.4174 1333.6605 1347.4737 1389.0309 1439.9330 1445.0482 1448.1657 1476.9947 1595.4878 1611.6362 1679.0155 2149.9125 2999.7259 3018.3085 3080.2305 3092.4203 3128.9852 3137.6299 3152.2089 3162.9679 3173.9187 3424.3566 5.3763 5.1740 4.4356 5.6031 5.7830 4.3988 5.2571 4.9893 3.0867 4.6717 5.8093 3.0054 2.9157 5.5369 3.0997 3.2930 6.0020 5.5801 6.3665 1.2368 5.7839 1.2585 2.0552 1.9632 3.5842 6.1044 1.2519 6.3133 1.4690 1.3652 4.1997 1.9156 2.3896 2.2040 2.1956 3.0570 3.3034 1.6054 3.6525 1.0912 1.2074 1.9298 1.0933 1.4163 1.3224 1.2187 1.3814 8.6368 1.4915 1.1368 1.3953 2.2634 6.3893 6.4541 10.0682 5.9947 1.0627 1.0584 1.0984 1.1040 1.0847 1.0886 1.0929 1.0963 1.1003 1.1607 0.0001 0.0024 0.0047 0.0072 0.0265 0.0722 0.1396 0.1627 0.1163 0.2417 0.3046 0.1849 0.2889 0.7245 0.4589 0.4974 1.0885 1.1026 1.4022 0.2933 1.4497 0.3484 0.5789 0.6615 1.2194 2.4246 0.4993 2.8877 0.6886 0.7429 2.3014 1.0890 1.3628 1.3033 1.3073 1.8618 2.0870 1.1144 2.5652 0.8757 0.9928 1.6411 0.9849 1.2958 1.3461 1.2772 1.4778 9.8181 1.8220 1.3986 1.7240 2.9092 9.5827 9.8769 16.7229 16.3252 5.6342 5.6813 6.1399 6.2205 6.2569 6.3142 6.3982 6.4620 6.5306 8.0190 0.0371 0.5191 1.1446 0.3027 2.3170 0.5739 0.9883 6.6212 9.2307 2.7620 1.7419 20.8176 0.0276 10.5251 11.4159 2.2165 8.1627 9.6179 0.6917 75.1613 16.7519 63.3058 28.8487 85.9660 27.0307 3.0120 0.7634 57.4421 5.1230 0.0865 48.1251 1.7499 3.6453 15.3307 4.3123 32.3839 196.7674 9.9723 290.0474 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