Gaussian 09 GINC-KIMIK2072 CBGUSER 000268227 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1372.inp" -scrdir="/scratch/" chk=000268227.chk nprocshared=4 mem=3GB #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 000268227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 20 13 21 12 13 6 7 9 12 14 15 8 16 10 13 11 17 11 18 19 1.375 0.996 1.3799 0.9957 1.2076 1.2104 1.5032 1.3993 1.406 1.5023 1.1172 1.1174 1.4044 1.0939 1.4013 1.4793 1.3958 1.0958 1.3982 1.0935 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 7 5 5 5 12 12 14 5 5 8 7 7 10 5 5 11 8 8 11 9 9 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 7 9 9 12 14 15 14 15 15 8 16 16 10 13 13 11 17 17 11 18 18 10 19 19 3 6 6 4 8 8 112.9488 112.0568 119.6497 120.563 119.7741 112.4211 111.314 109.5466 109.7239 108.585 104.9476 119.5762 121.1301 119.2937 120.6673 117.8846 121.4481 120.266 119.6427 120.0842 119.4184 119.8065 120.7751 120.2972 119.844 119.8587 120.0836 109.4229 130.4749 119.0788 111.6069 129.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 14 14 15 15 5 5 16 16 7 7 13 13 7 7 10 10 5 5 17 17 8 8 18 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 3 6 4 8 12 14 15 12 14 15 8 16 8 16 11 17 11 17 1 3 1 3 1 3 10 13 10 13 11 18 11 18 2 4 2 4 10 19 10 19 9 19 9 19 -0.8843 -179.4744 -0.1486 179.9268 132.2373 8.6729 -106.9424 -49.0868 -172.6512 71.7334 178.3656 -1.6683 -0.3208 179.6453 -178.5388 2.4329 0.1354 -178.8929 -128.9479 52.656 -4.5013 177.1025 109.6809 -68.7153 0.2548 -179.7893 -179.712 0.244 0.0003 179.8912 -179.954 -0.0632 -179.0641 1.021 0.8915 -179.0234 0.1217 -179.7667 179.1457 -0.7427 -0.1887 179.6996 179.9215 -0.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4101 LenP2D= 14354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.57D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00105 0.00962 0.01644 0.01749 0.01953 0.02015 0.02034 0.02058 0.02063 0.02097 0.02121 0.02130 0.02154 0.03963 0.05310 0.06400 0.06755 0.09900 0.13489 0.14781 0.15521 0.16000 0.16006 0.16044 0.16059 0.18531 0.22042 0.22679 0.23559 0.23894 0.24677 0.25330 0.25368 0.26563 0.28137 0.31770 0.32234 0.33290 0.34020 0.34371 0.34456 0.34759 0.35578 0.38866 0.41320 0.42433 0.43945 0.45430 0.46021 0.46573 0.47448 0.48629 0.48661 0.49695 0.84164 1.00305 RFO step: Lambda=-2.26192752D-09. 1 2 3 0.00175167 0.00000338 0.00000000 0.00000245 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.64458 1.88318 2.65532 1.87952 2.36326 2.37229 2.89099 2.66588 2.68432 2.87719 2.07915 2.09102 2.68184 2.07080 2.67833 2.80994 2.66929 2.07057 2.66599 2.06602 2.06938 1.91032 1.89541 2.09720 2.10832 2.07763 1.95507 1.93104 1.91300 1.90602 1.86490 1.89166 2.10352 2.11361 2.06605 2.09733 2.05729 2.12857 2.10282 2.08252 2.09774 2.08294 2.08419 2.11605 2.10212 2.08892 2.09214 2.13407 1.94327 2.20583 2.11903 1.96609 2.19807 -0.01595 3.12226 -0.00139 3.14038 2.12546 -0.00573 -2.09085 -1.02595 3.12604 1.04093 3.12622 -0.01690 -0.00572 3.13434 -3.12744 0.02948 0.00444 -3.12183 -1.97338 1.16465 0.17204 -2.97311 2.21462 -0.93053 0.00258 -3.13857 -3.13752 0.00451 0.00192 -3.14048 -3.14013 0.00065 -3.13845 0.00332 0.00359 -3.13782 0.00002 3.14159 3.12615 -0.01546 -0.00320 3.13841 3.13921 -0.00236 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00010 -0.00001 0.00000 -0.00005 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00007 -0.00010 0.00003 -0.00036 -0.00010 -0.00001 0.00011 0.00014 0.00025 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00010 -0.00013 0.00001 0.00000 0.00000 -0.00023 -0.00058 0.00000 0.00001 -0.00012 0.00006 -0.00018 -0.00007 0.00011 -0.00013 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00010 0.00002 -0.00004 0.00454 0.00417 0.00425 0.00388 0.00467 0.00430 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00006 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00022 0.00022 0.00022 0.00022 0.00022 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00010 -0.00011 -0.00012 -0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00011 -0.00001 0.00000 -0.00004 -0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00007 0.00002 -0.00035 -0.00011 0.00000 0.00011 0.00013 0.00025 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00009 -0.00012 0.00002 -0.00002 0.00000 -0.00021 -0.00057 0.00001 0.00002 0.00010 0.00028 0.00004 0.00015 0.00033 0.00009 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00009 0.00002 -0.00003 0.00444 0.00407 0.00414 0.00377 0.00457 0.00419 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00007 -0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00000 0.00001 0.00001 2.64457 1.88318 2.65532 1.87952 2.36328 2.37227 2.89109 2.66588 2.68432 2.87715 2.07914 2.09096 2.68184 2.07080 2.67832 2.80996 2.66929 2.07059 2.66600 2.06603 2.06939 1.91035 1.89542 2.09724 2.10825 2.07765 1.95472 1.93093 1.91300 1.90613 1.86503 1.89191 2.10350 2.11362 2.06607 2.09734 2.05727 2.12858 2.10281 2.08252 2.09776 2.08294 2.08420 2.11605 2.10212 2.08893 2.09214 2.13410 1.94336 2.20571 2.11905 1.96606 2.19807 -0.01617 3.12169 -0.00138 3.14040 2.12556 -0.00545 -2.09081 -1.02580 3.12638 1.04102 3.12625 -0.01688 -0.00575 3.13431 -3.12747 0.02939 0.00447 -3.12186 -1.96894 1.16872 0.17618 -2.96934 2.21919 -0.92634 0.00260 -3.13854 -3.13751 0.00454 0.00192 -3.14049 -3.14014 0.00064 -3.13840 0.00338 0.00365 -3.13775 0.00001 3.14158 3.12620 -0.01541 -0.00321 3.13841 3.13922 -0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.007541 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 20 13 21 12 13 6 7 9 12 14 15 8 16 10 13 11 17 11 18 19 1.3995 0.9965 1.4051 0.9946 1.2506 1.2554 1.5298 1.4107 1.4205 1.5225 1.1002 1.1065 1.4192 1.0958 1.4173 1.487 1.4125 1.0957 1.4108 1.0933 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 6 6 7 5 5 5 12 12 14 5 5 8 7 7 10 5 5 11 8 8 11 9 9 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 7 9 9 12 14 15 14 15 15 8 16 16 10 13 13 11 17 17 11 18 18 10 19 19 3 6 6 4 8 8 109.4535 108.5992 120.1607 120.7978 119.0392 112.0171 110.6406 109.6068 109.2071 106.851 108.3841 120.5229 121.1011 118.3759 120.168 117.8738 121.9582 120.4826 119.3199 120.1917 119.3437 119.4154 121.2408 120.4427 119.6866 119.8707 122.2734 111.3412 126.385 121.4114 112.6484 125.9402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 20 20 21 21 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 14 14 15 15 5 5 16 16 7 7 13 13 7 7 10 10 5 5 17 17 8 8 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 3 6 4 8 12 14 15 12 14 15 8 16 8 16 11 17 11 17 1 3 1 3 1 3 10 13 10 13 11 18 11 18 2 4 2 4 10 19 10 19 9 19 9 -0.9141 178.892 -0.0794 179.9305 121.78 -0.3285 -119.7969 -58.7824 179.1091 59.6406 179.1194 -0.9682 -0.328 179.5844 -179.1891 1.6888 0.2547 -178.8674 -113.0666 66.7297 9.857 -170.3466 126.8884 -53.3152 0.1479 -179.8267 -179.7668 0.2586 0.1102 -179.9361 -179.9162 0.0375 -179.82 0.1904 0.2059 -179.7838 0.0009 179.9999 179.1153 -0.8857 -0.1836 179.8174 179.8636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.851896 0.000000 2.239091 7.609750 0.000000 6.847535 2.234469 7.214679 0.000000 3.506224 4.788253 3.066407 4.315611 0.000000 2.349817 6.139736 2.463814 5.278689 1.503178 0.000000 4.364386 3.655642 4.365042 2.919030 1.399289 2.509706 0.000000 5.614202 2.365566 5.316760 2.433582 2.422856 3.798899 1.404388 0.000000 4.246423 4.968452 3.002470 5.107379 1.406045 2.527037 2.426723 2.790692 0.000000 6.107401 2.720007 5.285986 3.661831 2.809812 4.312731 2.437921 1.401296 2.423264 0.000000 5.518683 4.118187 4.270847 4.844938 2.429680 3.808853 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-0.21457 1.01022 0.39033 -0.26682 -0.29171 -0.50979 0.33999 -0.11976 0.08280 -0.16226 0.08129 0.05130 -0.15010 0.02297 -0.32508 -0.02408 -0.00928 0.06351 -0.01738 -0.06236 0.00110 -0.02764 0.01847 -0.02039 0.00098 -0.00772 -0.00201 -0.00277 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85941 0.95339 0.87158 1.10571 1.16949 1.18724 0.33318 0.37799 0.42214 1.13229 0.85946 0.94756 0.88074 0.99941 1.21651 1.25319 0.21966 0.43899 0.49971 1.13245 0.85923 0.97423 0.82896 1.17572 1.14287 1.09482 0.38578 0.27717 0.33707 1.13244 0.85923 0.97160 0.83856 1.29698 1.07118 1.04440 0.44561 0.21363 0.35212 1.17435 0.81400 0.75670 0.36094 0.89701 0.90918 0.79808 -0.13824 -0.20707 0.14930 1.17416 0.81416 0.72225 0.71427 0.87276 0.95318 0.89574 0.08873 0.24411 0.15576 1.17436 0.81389 0.75114 0.59020 0.91478 0.93287 0.77807 0.15371 0.23787 0.22242 1.17430 0.81394 0.75647 0.41318 0.90089 0.90731 0.82708 -0.06613 -0.14566 0.16512 1.17438 0.81400 0.75554 0.55624 0.94827 0.90591 0.76781 0.14240 0.09705 0.18771 1.17438 0.81400 0.75464 0.56805 0.95472 0.89706 0.76714 0.13905 0.06791 0.20480 1.17438 0.81409 0.75531 0.51463 0.91670 0.92599 0.78230 -0.05784 0.16140 0.22780 1.17461 0.81394 0.81213 0.20600 0.83866 0.81109 0.81050 0.12139 0.06445 0.14418 1.17456 0.81382 0.80874 0.19213 0.86064 0.87005 0.75100 0.12617 0.13460 0.15647 0.50228 0.23617 0.49913 0.24520 0.51185 0.21239 0.51003 0.21327 0.51120 0.20709 0.51744 0.24468 0.47087 0.15199 0.46991 0.14639 -0.5639 0.6757 0.0147 0.8803 -61.4648 -78.5303 -73.7930 7.4558 3.1509 -2.5633 9.7979 -7.2676 -2.5303 7.4558 3.1509 -2.5633 34.5396 6.1794 11.8175 1.9123 -39.8787 23.3018 -7.7602 -10.0711 15.3821 5.8633 -2196.5464 -690.1967 -187.7878 147.4473 -40.5642 144.7135 -62.3357 12.6432 -75.0875 -659.1463 -490.3129 -147.5991 -99.6709 28.9846 45.7577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.644965 0.000000 2.321945 7.760829 0.000000 6.486195 2.321420 7.215370 0.000000 3.456455 4.864384 3.154465 4.307182 0.000000 2.414010 6.236832 2.478131 5.271378 1.529844 0.000000 4.188548 3.708564 4.426819 2.897080 1.410725 2.549359 0.000000 5.432704 2.407189 5.425678 2.445036 2.457197 3.858582 1.419171 0.000000 4.283620 5.047247 3.180911 5.123303 1.420480 2.565833 2.439945 2.821086 0.000000 5.995572 2.779823 5.444194 3.710500 2.847926 4.377692 2.458542 1.417310 2.450495 0.000000 5.500900 4.190538 4.461705 4.884161 2.459404 3.864701 2.821851 2.441065 1.412528 1.410783 0.000000 1.399450 7.174452 1.250586 6.317555 2.530803 1.522546 3.631304 4.822262 3.113361 5.155049 4.439666 0.000000 6.431271 1.405133 6.766052 1.255360 3.796433 5.036386 2.489631 1.486954 4.307285 2.539838 3.819944 6.040081 0.000000 2.416650 6.289926 3.324659 4.937011 2.176604 1.100236 2.633349 4.050408 3.472336 4.873740 4.635588 2.151944 4.969843 0.000000 3.164255 6.843813 2.746686 5.966711 2.168157 1.106523 3.263384 4.479762 2.863292 4.856450 4.192477 2.125862 5.693489 1.789647 0.000000 4.137236 4.040561 4.900818 2.551927 2.188159 2.772255 1.095821 2.166347 3.444174 3.439206 3.917302 3.893791 2.658336 2.394548 3.531099 0.000000 4.268858 6.116693 2.617731 6.197324 2.177758 2.763905 3.430622 3.916698 1.095699 3.442881 2.180014 2.944187 5.402785 3.827032 2.810488 4.350677 0.000000 7.033579 2.414821 6.448467 4.013266 3.941107 5.470831 3.444512 2.173967 3.447957 1.093293 2.187575 6.217463 2.758702 5.943302 5.929310 4.331207 4.355521 0.000000 6.277813 4.836572 4.923316 5.847268 3.448296 4.738499 3.916894 3.435231 2.174065 2.174479 1.095071 5.144423 4.709890 5.602097 4.949960 5.012369 2.505936 2.523243 0.000000 0.996537 8.361621 2.402043 7.308756 4.237914 3.283574 5.029437 6.187564 4.861653 6.632664 6.046339 1.969892 7.208478 3.404270 3.949038 5.045978 4.704296 7.636672 6.718034 0.000000 8.316245 0.994599 8.612569 2.380108 5.693923 6.990578 4.441275 3.259713 5.990294 3.770416 5.180404 7.953081 1.963443 6.925436 7.618860 4.578385 7.070254 3.378677 5.827964 9.046478 0.000000 1.6410129 0.4001283 0.3387187 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4095 LenP2D= 14318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.589071666964 -647.540693022920 0.048378644045 -647.777099814226 -0.236406791306 -647.790097374757 -0.012997560531 -647.877974538819 -0.087877164062 -647.880789823877 -0.002815285058 -647.880963904730 -0.000174080853 -647.881058496032 -0.000094591302 -647.881066165311 -0.000007669279 -647.881176382671 -0.000110217361 -647.881176425155 -0.000000042483 -647.881176576458 -0.000000151303 -647.881176654420 -0.000000077962 -647.881176668178 -0.000000013758 -647.881176669191 -0.000000001013 -647.881176669216 -0.000000000025 -647.881176669228 -0.000000000011 -647.881176669 17 6.456090865416e+02 -2.987797076311e+03 9.588645950924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21864248e-01 2.65860033e-01 5.79939676e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009477282 -0.029738907 0.000746081 0.020932474 0.019687816 0.012091860 -0.011603444 0.063514003 0.026365656 -0.009607121 -0.065765300 -0.027409692 -0.001746274 -0.002528061 -0.003094412 0.000616133 -0.009854439 -0.018620238 -0.001042362 -0.004176551 -0.001893722 0.004970991 -0.008855910 -0.002181929 -0.009241456 0.007754877 0.000364279 0.009776629 0.007676613 0.004895507 0.003353181 0.008717432 0.004229425 0.003587639 -0.043987151 -0.021540809 0.003736592 0.044786697 0.018037747 -0.001361033 0.009333551 0.005020518 -0.001019625 0.000405502 0.005630946 0.000482758 -0.001193103 -0.000342588 0.000704465 -0.000738171 -0.000448652 -0.000082683 -0.001127305 -0.000467930 0.000258153 0.002919307 0.001019109 0.002165783 0.004166024 -0.000813744 -0.005403521 -0.000996924 -0.001587411 0.065765300 0.016891496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.892539226455 -647.892563726215 -0.000024499760 -647.892563778695 -0.000000052479 -647.892563803627 -0.000000024933 -647.892563883037 -0.000000079410 -647.892563887275 -0.000000004238 -647.892563887493 -0.000000000218 -647.892563887531 -0.000000000038 -647.892563887539 -0.000000000008 -647.892563888 9 6.449270164663e+02 -2.970072402200e+03 9.503899132241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.823347 -18.813729 -18.778769 -18.768364 -10.051834 -10.041692 -9.939758 -9.937002 -9.933824 -9.924730 -9.924246 -9.923051 -9.922486 -1.028933 -1.018671 -0.948808 -0.937676 -0.802335 -0.739476 -0.705191 -0.671487 -0.611677 -0.581726 -0.548797 -0.540388 -0.481353 -0.456728 -0.446615 -0.431086 -0.423766 -0.414781 -0.406890 -0.402465 -0.398979 -0.374396 -0.365064 -0.349468 -0.345994 -0.331372 -0.327277 -0.315352 -0.287669 -0.279407 -0.249868 -0.244303 -0.237954 -0.236255 -0.096073 -0.067544 -0.049005 -0.005915 0.029058 0.036393 0.088703 0.091207 0.101350 0.113825 0.128871 0.139832 0.145139 0.153225 0.155003 0.170146 0.181724 0.185954 0.205207 0.232940 0.239227 0.245553 0.258318 0.265190 0.277904 0.287899 0.296247 0.305363 0.330771 0.335157 0.340870 0.356890 0.361746 0.375027 0.379854 0.391010 0.398021 0.403523 0.412633 0.421163 0.439804 0.445817 0.467068 0.472467 0.489057 0.502180 0.517355 0.545664 0.576740 0.589448 0.611469 0.617510 0.637118 0.644913 0.650358 0.678575 0.688157 0.712533 0.733157 0.766335 0.788420 0.790096 0.809268 0.827515 0.832326 0.843511 0.884176 0.922299 0.930723 0.948422 0.956043 0.987733 1.032225 1.045270 1.073717 1.103863 1.142272 1.181853 1.259001 1.302981 1.318507 1.456719 1.569231 1.572535 1.646862 1.716447 22.246791 22.404873 22.468797 22.542238 22.578853 22.623269 22.650747 22.697959 22.767696 41.433880 41.455691 41.506244 41.539655 29.116192 29.116226 29.117207 29.117191 15.957997 15.956794 15.955848 15.953921 15.954868 15.953464 15.954637 15.954675 15.955475 2.514131 2.505877 2.856399 2.848242 1.505884 1.554306 1.637738 1.659119 1.734061 1.779335 1.536023 1.749024 1.305360 1.582376 1.597324 1.393164 2.152888 1.781176 2.066238 1.511506 1.324550 1.467756 1.537881 2.099997 2.101658 1.296433 1.580932 1.527926 2.399229 2.354062 1.987167 1.351699 2.374415 1.725136 1.789130 2.128123 1.643621 1.947113 1.564022 1.576968 1.491693 1.435687 1.809626 1.660175 1.251618 1.688173 1.728939 1.437361 1.708438 1.709210 1.528836 1.401695 1.311491 1.602266 1.693515 1.375350 1.597918 1.337086 1.430414 1.640165 1.507589 1.331657 2.081069 1.746833 1.704963 1.870385 1.842791 1.720760 1.706550 1.801053 2.213802 2.183132 1.751758 1.856330 2.293855 2.161119 2.098652 2.944196 1.827470 2.085690 1.691134 2.568677 2.676637 2.571456 2.726266 3.134982 2.225243 2.244479 2.607198 2.524672 2.314656 2.327947 2.657011 2.878667 2.601441 2.724040 2.633658 2.949505 2.850673 2.638643 2.888702 2.850052 2.920299 2.826054 2.806121 3.013900 2.893432 2.954831 2.835547 2.815596 2.812185 2.714167 2.731815 2.757201 2.742451 2.960964 4.821280 4.821915 5.140029 5.189450 57.411603 57.402120 57.404940 57.409595 57.402168 57.395680 57.386430 57.397768 57.382672 105.854908 105.853860 105.844223 105.841344 6.449270164663D+02 PT1883.700S Thu Mar 1 16:26:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.412457 -0.447517 -0.208306 -0.225756 0.485751 -0.635114 -0.569307 0.253497 -0.349310 -0.341736 -0.214748 0.203044 0.111836 0.261557 0.255673 0.275753 0.276708 0.281710 0.237877 0.377144 0.383701 0.00000 -10.04169 -9.93976 -9.93700 -9.93382 -9.92473 -9.92425 -9.92305 -9.92249 -1.02893 -1.01867 -0.94881 -0.93768 -0.80233 -0.73948 -0.70519 -0.67149 -0.61168 -0.58173 -0.54880 -0.54039 -0.48135 -0.45673 -0.44661 -0.43109 -0.42377 -0.41478 -0.40689 -0.40246 -0.39898 -0.37440 -0.36506 -0.34947 -0.34599 -0.33137 -0.32728 -0.31535 -0.28767 -0.27941 -0.24987 -0.24430 -0.23795 -0.23626 -0.09607 -0.06754 -0.04901 -0.00591 0.02906 0.03639 0.08870 0.09121 0.10135 0.11383 0.12887 0.13983 0.14514 0.15323 0.15500 0.17015 0.18172 0.18595 0.20521 0.23294 0.23923 0.24555 0.25832 0.26519 0.27790 0.28790 0.29625 0.30536 0.33077 0.33516 0.34087 0.35689 0.36175 0.37503 0.37985 0.39101 0.39802 0.40352 0.41263 0.42116 0.43980 0.44582 0.46707 0.47247 0.48906 0.50218 0.51736 0.54566 0.57674 0.58945 0.61147 0.61751 0.63712 0.64491 0.65036 0.67858 0.68816 0.71253 0.73316 0.76633 0.78842 0.79010 0.80927 0.82752 0.83233 0.84351 0.88418 0.92230 0.93072 0.94842 0.95604 0.98773 1.03222 1.04527 1.07372 1.10386 1.14227 1.18185 1.25900 1.30298 1.31851 1.45672 1.56923 1.57254 1.64686 1.71645 22.24679 22.40487 22.46880 22.54224 22.57885 22.62327 22.65075 22.69796 22.76770 41.43388 41.45569 41.50624 41.53966 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 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 -18.82335 -18.81373 -18.77877 -18.76836 -10.05183 -10.04169 -9.93976 -9.93700 -9.93382 -9.92473 -9.92425 -9.92305 -9.92249 -1.02893 -1.01867 -0.94881 -0.93768 -0.80233 -0.73948 -0.70519 -0.67149 -0.61168 -0.58173 -0.54880 -0.54039 -0.48135 -0.45673 -0.44661 -0.43109 -0.42377 -0.41478 -0.40689 -0.40246 -0.39898 -0.37440 -0.36506 -0.34947 -0.34599 -0.33137 -0.32728 -0.31535 -0.28767 -0.27941 -0.24987 -0.24430 -0.23795 -0.23626 -0.09607 -0.06754 -0.04901 -0.00591 0.02906 0.03639 0.08870 0.09121 0.10135 0.11383 0.12887 0.13983 0.14514 0.15323 0.15500 0.17015 0.18172 0.18595 0.20521 0.23294 0.23923 0.24555 0.25832 0.26519 0.27790 0.28790 0.29625 0.30536 0.33077 0.33516 0.34087 0.35689 0.36175 0.37503 0.37985 0.39101 0.39802 0.40352 0.41263 0.42116 0.43980 0.44582 0.46707 0.47247 0.48906 0.50218 0.51736 0.54566 0.57674 0.58945 0.61147 0.61751 0.63712 0.64491 0.65036 0.67858 0.68816 0.71253 0.73316 0.76633 0.78842 0.79010 0.80927 0.82752 0.83233 0.84351 0.88418 0.92230 0.93072 0.94842 0.95604 0.98773 1.03222 1.04527 1.07372 1.10386 1.14227 1.18185 1.25900 1.30298 1.31851 1.45672 1.56923 1.57254 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85935 0.95829 0.88249 1.15406 1.12871 1.15637 0.38907 0.35718 0.38644 1.13236 0.85938 0.95259 0.89282 1.00232 1.19368 1.24951 0.23347 0.42535 0.49824 1.13255 0.85916 0.97769 0.85160 1.12500 1.12676 1.12266 0.37359 0.29993 0.36626 1.13254 0.85916 0.97562 0.85951 1.29069 1.04653 1.03612 0.45832 0.22753 0.36557 1.17440 0.81402 0.75610 0.38717 0.88260 0.90262 0.79384 -0.12723 -0.19809 0.15146 1.17419 0.81416 0.72429 0.71684 0.86220 0.96339 0.88555 0.08805 0.24177 0.14466 1.17439 0.81391 0.75216 0.59761 0.90377 0.93341 0.77215 0.13500 0.22963 0.22415 1.17434 0.81397 0.75578 0.42950 0.89343 0.90017 0.82258 -0.07399 -0.14049 0.16769 1.17441 0.81403 0.75622 0.56575 0.93620 0.90352 0.76384 0.14410 0.09804 0.18943 1.17441 0.81402 0.75506 0.57732 0.94706 0.89227 0.76424 0.13993 0.06502 0.20821 1.17441 0.81413 0.75560 0.52217 0.90484 0.92360 0.77988 -0.04872 0.15552 0.22592 1.17472 0.81395 0.81300 0.24095 0.81188 0.79270 0.80611 0.13641 0.05464 0.14269 1.17465 0.81385 0.80690 0.24007 0.83952 0.86387 0.73538 0.12339 0.12634 0.16493 0.50904 0.23800 0.50411 0.24384 0.51012 0.21296 0.51122 0.21922 0.51135 0.21089 0.51489 0.25006 0.47237 0.14833 0.47222 0.14302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.404349 -0.439722 -0.235186 -0.251592 0.463115 -0.615114 -0.536180 0.257021 -0.345549 -0.337534 -0.207336 0.212961 0.111103 0.252958 0.252048 0.276918 0.269566 0.277760 0.235050 0.379299 0.384764 0.00000 -7.45585853e-02 2.92542459e-01 5.66136399e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1895 0.7436 0.1439 0.7807 -64.4926 -78.1674 -73.3456 7.8539 3.1352 -2.7361 7.5092 -6.1656 -1.3437 7.8539 3.1352 -2.7361 55.3778 13.1850 13.0523 2.1926 -48.9545 22.1022 -9.9245 -10.6617 16.2185 7.4108 -2338.7052 -742.5999 -199.3755 148.9135 -38.5796 139.4825 -49.0846 -6.6940 -62.3414 -638.7136 -474.0032 -155.0068 -99.7205 20.9586 48.0436 0 -647.8925639 5.996E-9 5.33E-6 5.5829431,-4.5839427,-0.9990004,5.8392028,2.3309243,-2.0341937 C01 [X(C9H8O4)] -0.0745586 0.2925425 0.0566136 @ 0.000000938 -0.000000213 -0.000000937 0.000000662 0.000005677 0.000002817 -0.000000764 -0.000001551 -0.000005187 0.000000374 0.000014527 0.000000863 0.000001751 0.000008170 0.000001896 -0.000003011 -0.000007615 -0.000018762 -0.000000351 -0.000002240 -0.000001562 -0.000001425 0.000010823 0.000004206 0.000000250 0.000004072 0.000003415 0.000001334 -0.000003066 0.000001121 -0.000003574 -0.000002275 0.000003687 -0.000001085 -0.000010719 0.000002509 0.000003424 -0.000019515 -0.000005043 0.000003688 0.000003832 0.000000332 0.000005429 0.000005417 0.000001624 0.000001464 0.000001218 -0.000003310 -0.000002943 -0.000003327 0.000003501 -0.000001121 0.000000799 0.000004667 -0.000002340 -0.000000800 0.000005354 -0.000002327 -0.000006425 -0.000001907 -0.000000374 0.000003212 0.000000715 172.09389999999996 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000268227 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2261.inp" -scrdir="/scratch/" chk=000268227-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000028 0.052380 0.018951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.8629354583 146 344 146 47 47 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 21 21 21 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 0 172.09389999999996 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.644965 0.000000 2.321945 7.760829 0.000000 6.486195 2.321420 7.215370 0.000000 3.456455 4.864385 3.154464 4.307182 0.000000 2.414010 6.236832 2.478131 5.271378 1.529843 0.000000 4.188549 3.708564 4.426819 2.897080 1.410726 2.549359 0.000000 5.432704 2.407189 5.425677 2.445036 2.457198 3.858582 1.419171 0.000000 4.283620 5.047247 3.180910 5.123303 1.420480 2.565832 2.439945 2.821085 0.000000 5.995571 2.779823 5.444194 3.710499 2.847926 4.377691 2.458541 1.417310 2.450494 0.000000 5.500900 4.190538 4.461705 4.884161 2.459405 3.864701 2.821850 2.441064 1.412529 1.410783 0.000000 1.399451 7.174452 1.250585 6.317555 2.530803 1.522546 3.631304 4.822262 3.113361 5.155049 4.439666 0.000000 6.431271 1.405132 6.766052 1.255360 3.796433 5.036386 2.489631 1.486954 4.307285 2.539838 3.819944 6.040081 0.000000 2.416651 6.289926 3.324658 4.937012 2.176605 1.100236 2.633350 4.050408 3.472336 4.873740 4.635589 2.151945 4.969843 0.000000 3.164255 6.843812 2.746685 5.966711 2.168156 1.106523 3.263384 4.479762 2.863291 4.856449 4.192477 2.125861 5.693488 1.789647 0.000000 4.137236 4.040561 4.900818 2.551927 2.188160 2.772255 1.095821 2.166347 3.444174 3.439206 3.917302 3.893792 2.658336 2.394548 3.531099 0.000000 4.268857 6.116693 2.617730 6.197324 2.177758 2.763905 3.430622 3.916698 1.095700 3.442881 2.180014 2.944187 5.402785 3.827032 2.810487 4.350677 0.000000 7.033579 2.414821 6.448467 4.013266 3.941108 5.470831 3.444512 2.173967 3.447957 1.093294 2.187575 6.217463 2.758702 5.943303 5.929310 4.331207 4.355521 0.000000 6.277814 4.836572 4.923316 5.847268 3.448297 4.738499 3.916894 3.435232 2.174066 2.174479 1.095072 5.144424 4.709890 5.602098 4.949960 5.012370 2.505937 2.523243 0.000000 0.996537 8.361621 2.402043 7.308756 4.237914 3.283574 5.029437 6.187564 4.861653 6.632664 6.046340 1.969892 7.208478 3.404270 3.949038 5.045978 4.704296 7.636673 6.718034 0.000000 8.316245 0.994598 8.612568 2.380107 5.693923 6.990577 4.441275 3.259712 5.990293 3.770416 5.180403 7.953081 1.963442 6.925436 7.618860 4.578385 7.070254 3.378677 5.827963 9.046478 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,9,10,7,6,5,8,12,13,1,3,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s9s10;s1s3s6;s2s4s8;s6;s6;s7;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6410132 0.4001283 0.3387187 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= 4465 NPrTT= 23302 LenC2= 4095 LenP2D= 14318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.598549680239 -647.481515311511 0.117034368728 -647.759080161843 -0.277564850331 -647.778810394349 -0.019730232506 -647.886252897456 -0.107442503107 -647.892038902342 -0.005786004886 -647.892411011998 -0.000372109656 -647.892571497571 -0.000160485574 -647.892590592148 -0.000019094577 -647.892592539414 -0.000001947266 -647.892541283368 0.000051256046 -647.892541400305 -0.000000116937 -647.892541377901 0.000000022404 -647.892541407371 -0.000000029470 -647.892541410049 -0.000000002678 -647.892541410075 -0.000000000025 -647.892541410109 -0.000000000034 -647.892541410106 0.000000000003 -647.892541410 18 6.449271420739e+02 -2.970072735821e+03 9.503901168784e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 2.77D+02 1.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.35D+02 2.65D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 5.30D-01 9.43D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 2.76D-04 1.94D-03. 51 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 4.28D-08 2.18D-05. 9 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 4.23D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 9.40D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.318 6.226 119.029 6.422 -5.621 58.732 249.521 23.562 277.031 19.981 -21.829 92.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT687.700S Thu Mar 1 16:31:33 2018 -18.82334 -18.81373 -18.77876 -18.76837 -10.05183 -10.04169 -9.93976 -9.93700 -9.93382 -9.92472 -9.92424 -9.92305 -9.92248 -1.02893 -1.01867 -0.94880 -0.93768 -0.80233 -0.73947 -0.70519 -0.67148 -0.61168 -0.58172 -0.54879 -0.54039 -0.48135 -0.45672 -0.44661 -0.43108 -0.42376 -0.41478 -0.40689 -0.40247 -0.39898 -0.37439 -0.36506 -0.34947 -0.34599 -0.33137 -0.32728 -0.31535 -0.28766 -0.27941 -0.24987 -0.24430 -0.23796 -0.23626 -0.09607 -0.06754 -0.04900 -0.00591 0.02906 0.03639 0.08872 0.09122 0.10136 0.11383 0.12888 0.13984 0.14516 0.15323 0.15501 0.17016 0.18172 0.18597 0.20520 0.23295 0.23924 0.24558 0.25833 0.26520 0.27792 0.28794 0.29627 0.30539 0.33077 0.33514 0.34087 0.35690 0.36174 0.37503 0.37991 0.39104 0.39802 0.40351 0.41266 0.42119 0.43980 0.44582 0.46706 0.47248 0.48900 0.50216 0.51735 0.54568 0.57673 0.58945 0.61147 0.61749 0.63709 0.64486 0.65035 0.67858 0.68815 0.71254 0.73312 0.76634 0.78843 0.79011 0.80927 0.82753 0.83233 0.84352 0.88418 0.92231 0.93074 0.94844 0.95606 0.98777 1.03220 1.04529 1.07372 1.10388 1.14233 1.18187 1.25901 1.30300 1.31857 1.45671 1.56923 1.57253 1.64686 1.71644 22.24680 22.40488 22.46880 22.54224 22.57886 22.62327 22.65075 22.69797 22.76770 41.43389 41.45569 41.50625 41.53965 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 O O O O C C C C C C C C C H H H H H H H H -0.404343 -0.439721 -0.235195 -0.251586 0.463100 -0.615048 -0.536093 0.257056 -0.345651 -0.337535 -0.207284 0.212958 0.111055 0.252960 0.252034 0.276873 0.269599 0.277744 0.235015 0.379297 0.384765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.025047 -0.054956 -0.235195 -0.251586 0.463100 -0.110054 -0.259220 0.257056 -0.076052 -0.059791 0.027731 0.212958 0.111055 0.00000 9.99712234e-02 2.90414734e-01 2.92704789e-04 1.47317892e+02 6.22602352e+00 1.19028566e+02 6.42184630e+00 -5.62145040e+00 5.87319834e+01 -10.1261 -6.5647 -0.0006 -0.0005 0.0002 2.9096 20.3420 23.1942 59.2455 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 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 20.3334 23.1434 59.2421 107.4082 155.1112 162.8967 228.7306 293.9498 368.5114 383.9157 419.4406 465.5959 490.3784 504.4824 553.1720 595.1893 599.8665 640.0328 686.5680 692.7346 725.4193 749.1002 818.7358 856.3465 878.4863 925.6739 954.8044 956.7343 990.1510 1003.3767 1040.4717 1059.9255 1097.4750 1137.0684 1179.9266 1186.0091 1214.3424 1266.9743 1301.1363 1324.4261 1337.0975 1394.0231 1443.6484 1452.9137 1475.4462 1590.7502 1616.1004 1643.4396 1661.1310 3011.0388 3106.0247 3139.2132 3146.7419 3158.1273 3180.8220 3506.5685 3531.8777 5.6306 9.5738 9.5916 6.1627 4.7904 5.9833 4.4557 5.0206 5.8178 3.4446 3.0548 3.0156 4.1087 3.9955 4.0899 4.4863 1.3193 1.6397 2.8003 3.4614 2.4605 5.9418 1.8934 3.3835 3.6077 1.8626 1.7717 1.4636 5.9128 1.3775 2.7734 2.0609 1.7251 1.5130 1.1976 1.1560 2.0605 1.5027 1.5353 2.3882 1.9503 7.6902 3.0051 1.1436 2.2725 6.1255 6.3204 8.6191 8.5394 1.0641 1.0976 1.0877 1.0923 1.0946 1.0968 1.0639 1.0642 0.0014 0.0030 0.0198 0.0419 0.0679 0.0935 0.1373 0.2556 0.4655 0.2991 0.3166 0.3852 0.5821 0.5991 0.7374 0.9364 0.2797 0.3957 0.7777 0.9787 0.7629 1.9645 0.7478 1.4619 1.6404 0.9403 0.9516 0.7893 3.4155 0.8171 1.7690 1.3641 1.2242 1.1526 0.9824 0.9581 1.7902 1.4212 1.5314 2.4682 2.0544 8.8050 3.6900 1.4224 2.9148 9.1326 9.7259 13.7157 13.8831 5.6843 6.2390 6.3152 6.3726 6.4321 6.5384 7.7073 7.8211 1.5344 2.7348 1.6526 1.7733 0.9830 0.3907 0.1388 1.4523 6.5932 6.0063 4.2647 3.1025 14.3718 26.4136 38.8957 47.7824 105.9730 173.4929 35.7770 0.9419 73.5792 7.9984 26.0343 8.3588 12.3992 34.4710 34.8768 8.3572 1.6172 0.5232 190.0286 286.1014 28.9126 99.8333 12.5944 1.8997 6.7060 1.7879 49.7360 88.7851 46.6601 6.4524 52.7465 20.4918 10.7810 26.3574 4.4250 269.8178 191.6490 8.2219 3.9194 5.2364 2.2149 6.7400 4.7282 24.8304 46.0467 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.38 0.06 0.10 -0.08 0.09 0.11 -0.06 0.11 0.08 -0.12 0.05 0.04 -0.02 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