Gaussian 09 GINC-KIMIK2063 CBGUSER 000271794 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 298.9983699999999 0 1 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22184.inp" -scrdir="/scratch/" chk=000271794.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 000271794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 10 13 14 14 14 11 6 13 12 21 12 13 8 9 8 10 12 15 11 16 11 17 14 18 19 20 2.1101 1.3919 1.403 1.3754 0.9972 1.2096 1.1993 1.3972 1.4091 1.4014 1.4034 1.4858 1.1 1.3891 1.0927 1.3953 1.0966 1.485 1.1039 1.1033 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 2 2 8 8 8 10 6 6 7 6 6 11 7 7 11 1 1 9 3 3 4 2 2 5 13 13 13 18 18 19 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 21 8 9 9 10 12 12 7 15 15 11 16 16 11 17 17 9 10 10 4 7 7 5 14 14 18 19 20 19 20 20 124.1112 112.2025 125.5417 112.1194 122.3261 121.3865 120.8655 117.748 117.7808 121.8434 120.3752 117.8835 119.5853 122.5311 118.8325 119.7033 121.4641 119.0447 119.1649 121.7904 119.6696 111.4724 128.8578 122.7372 106.4217 130.8411 112.8593 110.7432 110.7519 107.5396 107.5668 107.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 21 21 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 10 10 6 6 16 16 7 7 17 17 2 2 2 5 5 5 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 6 6 13 13 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 9 5 14 4 7 7 15 7 15 11 16 11 16 6 15 6 15 11 17 11 17 3 4 3 4 1 10 1 10 1 9 1 9 18 19 20 18 19 20 10.5729 -170.7073 -0.2165 179.7108 0.3965 -179.7559 178.5469 -1.7364 -0.0497 179.6671 -178.6687 1.2287 0.0986 179.996 0.0262 -179.6949 179.9812 0.2602 -0.0534 179.8739 179.9902 -0.0824 3.6732 -176.4969 -176.3702 3.4598 179.9398 -0.1264 0.0457 179.9795 -179.9607 0.1055 0.1133 -179.8205 0.7132 -119.9098 121.3773 -179.3676 60.0094 -58.7035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 4753 NPrTT= 24390 LenC2= 4421 LenP2D= 15223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 6.18D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00138 0.00727 0.01494 0.01739 0.02006 0.02041 0.02053 0.02077 0.02095 0.02156 0.02180 0.02376 0.02508 0.04646 0.05890 0.06036 0.06541 0.13974 0.14425 0.14809 0.15425 0.15996 0.16115 0.16270 0.16605 0.17887 0.22857 0.23522 0.23749 0.23941 0.24428 0.25012 0.25203 0.25651 0.26666 0.31426 0.32881 0.32991 0.33287 0.33631 0.34065 0.34312 0.34507 0.36472 0.39353 0.41317 0.42584 0.44643 0.45409 0.46308 0.47178 0.48279 0.50066 0.67435 0.88800 0.91615 RFO step: Lambda=-2.08376108D-09. 1 2 0.00005899 0.00000000 0.00000005 0.00000005 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 4.06334 2.69115 2.68628 2.64479 1.87948 2.36958 2.35125 2.66771 2.67559 2.67956 2.67927 2.82064 2.05833 2.66060 2.06461 2.66081 2.06612 2.85448 2.08585 2.08554 2.07702 2.18529 1.90484 2.20075 1.96166 2.12078 2.12542 2.11481 2.04296 2.05736 2.12539 2.10043 2.07852 2.07339 2.13128 2.06967 2.07689 2.13663 2.07764 2.09092 2.11462 2.13004 1.96226 2.19088 2.17158 1.89330 2.21830 1.92189 1.92281 1.91208 1.87174 1.91685 1.91817 0.02117 -3.12355 0.00052 -3.14053 0.00035 3.14138 3.13904 -0.00365 0.00084 3.14134 -3.13948 0.00166 -0.00085 3.14028 0.00011 -3.14040 -3.14071 0.00196 -0.00103 3.14095 3.13982 -0.00139 0.00219 -3.13999 -3.13867 0.00233 3.13956 -0.00011 -0.00157 -3.14123 -3.13862 0.00102 0.00257 -3.14097 1.04269 -1.01835 -3.13053 -2.09835 2.12380 0.01162 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00038 -0.00034 0.00008 0.00011 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00018 0.00017 0.00011 0.00021 0.00021 0.00014 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00045 0.00041 -0.00011 -0.00013 0.00003 0.00004 -0.00005 -0.00006 0.00000 -0.00002 0.00005 0.00006 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00008 0.00009 0.00006 0.00007 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00029 -0.00031 -0.00031 -0.00031 -0.00033 -0.00033 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00008 0.00008 -0.00003 -0.00002 0.00003 0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00007 0.00004 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00011 -0.00014 -0.00020 -0.00010 -0.00013 -0.00019 4.06333 2.69115 2.68627 2.64476 1.87948 2.36960 2.35125 2.66772 2.67557 2.67956 2.67928 2.82065 2.05833 2.66062 2.06461 2.66079 2.06612 2.85450 2.08586 2.08553 2.07702 2.18533 1.90486 2.20073 1.96167 2.12079 2.12540 2.11482 2.04296 2.05737 2.12540 2.10042 2.07851 2.07341 2.13127 2.06967 2.07689 2.13662 2.07763 2.09092 2.11463 2.13005 1.96228 2.19086 2.17161 1.89330 2.21827 1.92184 1.92283 1.91209 1.87178 1.91680 1.91820 0.02125 -3.12348 0.00049 -3.14055 0.00038 3.14142 3.13902 -0.00369 0.00083 3.14130 -3.13945 0.00169 -0.00083 3.14032 0.00011 -3.14038 -3.14074 0.00196 -0.00102 3.14094 3.13986 -0.00137 0.00225 -3.13993 -3.13863 0.00238 3.13952 -0.00012 -0.00161 -3.14125 -3.13861 0.00102 0.00261 -3.14095 1.04258 -1.01849 -3.13073 -2.09845 2.12368 0.01143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000263 0.000059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.248052e-09 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 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 10 13 14 14 14 11 6 13 12 21 12 13 8 9 8 10 12 15 11 16 11 17 14 18 19 20 2.1502 1.4241 1.4215 1.3996 0.9946 1.2539 1.2442 1.4117 1.4159 1.418 1.4178 1.4926 1.0892 1.4079 1.0925 1.408 1.0933 1.5105 1.1038 1.1036 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 2 2 8 8 8 10 6 6 7 6 6 11 7 7 11 1 1 9 3 3 4 2 2 5 13 13 13 18 18 19 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 21 8 9 9 10 12 12 7 15 15 11 16 16 11 17 17 9 10 10 4 7 7 5 14 14 18 19 20 19 20 20 125.2078 109.1391 126.0935 112.3946 121.5116 121.7775 121.1695 117.053 117.8783 121.7758 120.3459 119.0904 118.7963 122.1133 118.5831 118.9972 122.4197 119.0402 119.8007 121.159 122.0426 112.4291 125.5283 124.4225 108.4782 127.0993 110.1159 110.169 109.5542 107.2428 109.8276 109.9028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 21 21 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 10 10 6 6 16 16 7 7 17 17 2 2 2 5 5 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 6 6 13 13 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 8 9 5 14 4 7 7 15 7 15 11 16 11 16 6 15 6 15 11 17 11 17 3 4 3 4 1 10 1 10 1 9 1 9 18 19 20 18 19 1.2131 -178.9663 0.0299 -179.9391 0.02 179.9876 179.8537 -0.2091 0.0483 179.9855 -179.8789 0.095 -0.049 179.9249 0.0064 -179.9317 -179.9495 0.1124 -0.059 179.963 179.8986 -0.0794 0.1253 -179.9084 -179.8325 0.1337 179.8833 -0.0061 -0.0897 -179.979 -179.83 0.0585 0.1473 -179.9642 59.7415 -58.347 -179.3662 -120.2265 121.685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.9983699999999 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345362 0.000000 6.689077 5.060139 0.000000 5.722345 6.106505 2.236507 0.000000 7.180334 2.286179 4.315262 6.059328 0.000000 4.357774 1.391929 4.106927 4.824764 2.835823 0.000000 4.364648 3.715400 2.365466 2.434293 4.135341 2.396075 0.000000 4.916399 2.480058 2.710450 3.657718 2.775701 1.397211 1.401352 0.000000 3.037819 2.323798 4.986928 5.116567 4.204130 1.409087 2.804289 2.458312 0.000000 3.044508 4.168603 3.652104 2.914323 5.174773 2.783761 1.403440 2.445811 2.432774 0.000000 2.110141 3.606519 4.773973 4.306017 5.176671 2.397055 2.409372 2.806265 1.389081 1.395266 0.000000 5.504208 4.987578 1.375416 1.209601 4.856954 3.772395 1.485783 2.511510 4.289431 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-0.25331 0.41747 0.00061 -0.00168 0.00022 -0.00395 -0.00113 0.00888 -0.00034 0.00822 0.00632 -0.00083 -0.02672 0.00051 -0.00684 0.01579 -0.00004 0.00039 -0.00001 -0.00003 0.00007 -0.00148 0.00051 0.00050 0.00113 0.00023 0.00023 0.00081 0.00008 0.00027 0.01028 0.00058 -0.00660 -0.00605 0.00828 0.00846 0.00473 -0.01335 -0.04723 -0.00954 -0.07834 0.04977 0.01982 0.00361 0.02789 -0.00800 -0.04166 0.00050 -0.00499 0.05091 0.00188 -0.00112 -0.01733 -0.01894 -0.00774 -0.08083 0.04488 0.02952 0.01651 -0.00073 0.00489 0.01096 0.00772 -0.01899 0.00718 0.00207 0.00548 -0.00121 -0.05727 0.00827 -0.02059 1.07341 0.80792 0.07298 -0.19261 -0.21440 0.14587 0.05430 0.18215 -0.04031 0.05338 -0.25199 -0.02946 -0.32067 -0.65132 -0.49319 -0.29551 0.02614 0.13849 -0.00777 0.33478 0.04332 -0.20723 -0.24239 -0.13998 0.58958 0.02667 0.05942 0.28539 0.09489 0.02442 -0.10314 -0.07971 -0.13278 0.12711 0.32833 0.06686 -0.12292 -0.01875 0.05102 0.50928 -0.09597 -0.04151 0.34867 -0.17655 -0.08401 -0.17009 0.05828 0.03695 0.07500 0.11023 -0.06557 -0.17762 0.09989 -0.09682 -0.01560 -0.09686 0.38107 -0.06964 0.79184 0.09575 0.02163 -0.58942 -1.53114 -0.39278 -0.35223 0.09242 0.13402 0.26377 0.20210 0.11931 0.86420 0.71744 0.01706 -0.32721 -0.39253 0.20452 0.21431 0.38501 0.23138 0.01612 -0.24666 0.13064 -0.13541 -0.00354 0.18522 -0.28298 -0.08528 -0.02631 -0.00088 0.06586 -0.00973 -0.06713 -0.00472 -0.02148 -0.01278 -0.01973 -0.00717 0.00237 0.00027 -0.00302 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.03595 0.96338 1.04975 0.73173 1.05897 0.79920 0.31411 0.84741 0.03232 0.01019 0.02735 1.13230 0.85933 0.94841 0.87715 1.05933 1.16685 1.23386 0.23782 0.30089 0.46692 1.13229 0.85945 0.94819 0.88185 1.20353 1.00031 1.26514 0.42035 0.21384 0.51537 1.13245 0.85922 0.97254 0.83884 1.07956 1.30820 1.02275 0.19133 0.44883 0.36294 1.13245 0.85922 0.97564 0.83256 1.26092 1.13710 1.01874 0.34998 0.26632 0.34736 1.17440 0.81397 0.77651 0.28023 0.76634 0.95888 0.83130 -0.04778 -0.14478 0.20448 1.17431 0.81389 0.75681 0.43489 0.91544 0.91078 0.80171 -0.18547 -0.13508 0.23589 1.17430 0.81393 0.74774 0.60228 0.90807 0.97714 0.75700 0.02021 0.19690 0.21556 1.17434 0.81399 0.75522 0.54455 0.93615 0.92243 0.77627 0.10422 0.10654 0.20575 1.17435 0.81394 0.75354 0.56220 0.96165 0.90674 0.75983 0.19492 -0.00775 0.19072 1.17447 0.81399 0.74607 0.65621 0.93862 0.81127 0.81057 0.02490 0.04006 0.28490 1.17454 0.81383 0.80773 0.19090 0.90342 0.83872 0.74262 0.12891 0.11622 0.16341 1.17461 0.81397 0.81511 0.20164 0.92446 0.80208 0.73868 0.03654 0.08377 0.14244 1.17413 0.81434 0.72668 0.71647 0.86445 0.95767 0.94016 0.13840 0.22822 0.21819 0.49486 0.16116 0.50864 0.20672 0.50659 0.20466 0.50396 0.22562 0.50204 0.24417 0.50213 0.24522 0.46792 0.14301 3.4507 -0.4199 0.4499 3.5052 -87.7297 -91.5092 -95.8052 4.4949 0.8509 -0.8540 3.9517 0.1721 -4.1238 4.4949 0.8509 -0.8540 168.2421 -161.9786 -31.8775 -20.7932 -68.1901 -3.7755 21.3024 -59.8359 -6.1169 -5.6321 -2736.8853 -2733.4458 -153.4936 277.0066 -12.3418 460.4512 -116.0516 -2.8308 -142.0422 -875.2725 -485.2330 -538.7702 -52.9329 17.4826 118.7124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.9983699999999 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426975 0.000000 6.791391 5.159691 0.000000 5.721051 6.191774 2.322344 0.000000 7.373416 2.359762 4.445469 6.252243 0.000000 4.424558 1.424093 4.172994 4.866555 2.949115 0.000000 4.430755 3.777477 2.404324 2.444481 4.277830 2.423939 0.000000 4.988518 2.527758 2.761678 3.704419 2.896869 1.411691 1.417962 0.000000 3.089473 2.359888 5.040332 5.114781 4.330018 1.415861 2.815135 2.467170 0.000000 3.100868 4.241331 3.697517 2.876339 5.339198 2.825031 1.417807 2.477546 2.452815 0.000000 2.150226 3.670476 4.833915 4.282808 5.338317 2.434194 2.429601 2.838360 1.407930 1.408037 0.000000 5.570148 5.058944 1.399561 1.253928 4.998567 3.808088 1.492620 2.535624 4.306935 2.482557 3.775937 0.000000 6.809129 1.421519 5.233270 6.730371 1.244230 2.526467 4.484342 3.075461 3.721381 5.270317 4.942210 5.505099 0.000000 7.686897 2.379814 6.733116 8.223872 2.469241 3.761116 5.929094 4.540837 4.694052 6.582623 6.042658 7.006712 1.510526 0.000000 6.077696 2.833145 2.406508 4.014456 2.239423 2.190595 2.181194 1.089220 3.460794 3.460183 3.927501 2.761454 2.842464 4.350912 0.000000 3.179166 2.510530 6.099463 6.191449 4.787108 2.165313 3.907301 3.442680 1.092544 3.452772 2.193478 5.399356 3.929029 4.571818 4.347215 0.000000 3.204692 5.334633 4.030101 2.531397 6.348226 3.917931 2.169906 3.454495 3.455476 1.093341 2.197414 2.653043 6.345890 7.673588 4.344003 4.377198 0.000000 7.618918 2.638650 7.226558 8.589362 3.172971 4.006245 6.253680 4.921596 4.755597 6.781421 6.122916 7.403319 2.155660 1.103785 4.853381 4.492882 7.866240 0.000000 7.590261 2.628316 7.249326 8.598706 3.180542 3.998113 6.256961 4.928121 4.733450 6.773524 6.104182 7.415187 2.156210 1.103623 4.871404 4.459103 7.858536 1.777219 0.000000 8.723567 3.332718 7.072600 8.782959 2.629298 4.630554 6.610333 5.193928 5.687744 7.410280 6.995709 7.538262 2.145015 1.099111 4.792420 5.642240 8.489091 1.802607 1.803303 0.000000 7.531447 6.147695 0.994579 2.394095 5.296364 5.163864 3.262956 3.753520 5.986962 4.435558 5.670994 1.964870 6.161634 7.648504 3.366156 7.057656 4.574730 8.156891 8.182311 7.922658 0.000000 0.5226294 0.2314892 0.1605941 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 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 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= 4753 NPrTT= 24390 LenC2= 4398 LenP2D= 15102. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 6.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -658.399911655999 -658.319488296099 0.080423359900 -658.583503356774 -0.264015060675 -658.594188005132 -0.010684648358 -658.685235693655 -0.091047688523 -658.692117533693 -0.006881840038 -658.692575580572 -0.000458046879 -658.692653230856 -0.000077650284 -658.692665829815 -0.000012598959 -658.692667200170 -0.000001370355 -658.692667343956 -0.000000143786 -658.692667350677 -0.000000006721 -658.692667351488 -0.000000000811 -658.692667351555 -0.000000000066 -658.692667351586 -0.000000000032 -658.692667351575 0.000000000011 -658.692667352 16 6.485497411486e+02 -3.153609185680e+03 1.037885492379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.35762328e+00 -1.65218899e-01 1.77019882e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.003384125 0.013171573 0.001089004 0.007454061 0.012339871 0.003694189 0.017081019 -0.025492825 0.000316660 -0.066872998 0.023507121 -0.004588013 -0.024753172 -0.064775210 -0.019054849 -0.001415870 0.006888163 0.000525603 -0.008321874 -0.000515160 -0.000563458 0.003325278 -0.017495126 -0.000654388 0.006730290 -0.000680944 0.000381391 -0.014368846 0.001468757 -0.000831848 -0.004584556 0.007058020 0.000179991 0.045968448 -0.011287408 0.003531346 0.025567838 0.051850583 0.015577345 0.024118396 0.000308733 0.002368155 -0.003355744 0.008500219 0.000625353 0.000242883 -0.001200842 -0.000005914 0.001586369 -0.001691399 -0.000141145 -0.004572048 -0.002530258 -0.001091304 -0.000535303 -0.002691435 -0.001004473 -0.000518134 -0.002861540 -0.000622419 0.000608086 0.006129106 0.000268774 0.066872998 0.017334137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -658.705612135482 -658.705627177430 -0.000015041948 -658.705627231090 -0.000000053661 -658.705627214396 0.000000016694 -658.705627245428 -0.000000031032 -658.705627245526 -0.000000000098 -658.705627245553 -0.000000000026 -658.705627245558 -0.000000000005 -658.705627246 8 6.477909414163e+02 -3.126924869644e+03 1.025003298601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 -18.837739 -18.820736 -18.787908 -18.776033 -10.059168 -10.050348 -10.001859 -9.977453 -9.953029 -9.944028 -9.939165 -9.934677 -9.925292 -1.036103 -1.027007 -0.967743 -0.946242 -0.818866 -0.737530 -0.731241 -0.694155 -0.648603 -0.629668 -0.609164 -0.555967 -0.517171 -0.484031 -0.468660 -0.458298 -0.442729 -0.438211 -0.420829 -0.413671 -0.412132 -0.390437 -0.383604 -0.381634 -0.369346 -0.350998 -0.350287 -0.332076 -0.329958 -0.319679 -0.286611 -0.277519 -0.251539 -0.247204 -0.244475 -0.243350 -0.228620 -0.106885 -0.081583 -0.081128 -0.051501 -0.013540 0.031156 0.035358 0.039085 0.042034 0.054414 0.087195 0.089433 0.109765 0.120320 0.138410 0.141967 0.148360 0.150841 0.158801 0.165495 0.190407 0.191982 0.215287 0.229058 0.234518 0.245125 0.245491 0.256766 0.268428 0.269861 0.287540 0.297812 0.311988 0.326043 0.338603 0.342224 0.360605 0.364155 0.366048 0.375870 0.382060 0.393008 0.397050 0.418358 0.438435 0.453144 0.456281 0.461335 0.475642 0.498745 0.516734 0.530132 0.575258 0.593993 0.613726 0.626615 0.633279 0.639618 0.645132 0.672458 0.685523 0.712315 0.750563 0.760718 0.775993 0.801006 0.808783 0.829016 0.846723 0.872164 0.890075 0.907328 0.940554 0.959614 0.970081 0.998370 1.020842 1.035930 1.076901 1.100000 1.117741 1.149625 1.191656 1.227896 1.263198 1.355537 1.422476 1.576495 1.625793 1.685783 1.714595 12.958435 22.235571 22.348496 22.461860 22.512990 22.568601 22.592638 22.645095 22.676222 22.753118 41.450086 41.485992 41.500200 41.534339 29.114967 29.116065 29.116669 29.117100 15.958558 15.956648 15.956934 15.957362 15.953884 15.953606 15.953674 15.952958 15.954718 2.514074 2.508634 2.806428 2.846917 1.548002 1.710222 1.493592 1.560508 0.831668 1.713604 1.712685 1.705742 1.739666 1.406279 1.411256 1.792205 1.336129 1.673763 2.299184 1.975524 1.445356 1.242165 1.281253 1.233200 1.551420 1.357283 2.319343 1.317834 2.229912 1.810290 2.259567 1.231766 2.294723 0.778243 2.422596 1.547849 0.923447 1.779894 1.929922 1.309095 1.878961 2.062920 1.413927 0.893091 0.803911 0.275915 1.488545 1.833330 1.492786 1.759472 1.096788 2.287710 1.685181 1.487822 1.578488 1.096585 2.070922 1.244268 1.663499 1.653692 1.187398 1.387336 1.308840 1.517496 1.233751 1.239590 1.945173 1.443687 1.304718 1.525312 1.580372 1.969739 1.413034 2.427596 1.419275 1.984503 2.369099 2.059014 1.492189 2.759102 2.115480 1.789092 1.480355 2.181764 1.491550 2.965465 2.467723 2.498908 2.201229 2.999099 2.391228 2.377278 2.462033 2.774533 2.693067 2.372084 2.304352 2.654944 2.330030 1.586361 2.664085 2.249633 2.683020 2.628213 2.961799 3.027934 2.632359 2.526345 2.287091 2.719602 2.745680 2.937001 2.811870 2.735103 2.532080 2.685929 2.976855 2.744907 2.933707 2.437995 2.711836 2.769867 2.951749 3.001195 4.824052 4.944595 5.352490 5.199977 2.854918 57.396108 57.404678 57.395841 57.379251 57.396298 57.387047 57.394191 57.399348 57.382903 105.853659 105.850312 105.842056 105.841099 6.477909414163D+02 PT3908.300S 2018-03-15T11:34:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I O O O O C C C C C C C C C H H H H H H H 0.129643 -0.282868 -0.440315 -0.216653 -0.180274 0.386445 0.276820 -0.413139 -0.339478 -0.310140 -0.301061 0.119711 0.266696 -0.778706 0.343983 0.284647 0.288753 0.270426 0.253798 0.252644 0.389070 0.00000 -10.05035 -10.00186 -9.97745 -9.95303 -9.94403 -9.93916 -9.93468 -9.92529 -1.03610 -1.02701 -0.96774 -0.94624 -0.81887 -0.73753 -0.73124 -0.69415 -0.64860 -0.62967 -0.60916 -0.55597 -0.51717 -0.48403 -0.46866 -0.45830 -0.44273 -0.43821 -0.42083 -0.41367 -0.41213 -0.39044 -0.38360 -0.38163 -0.36935 -0.35100 -0.35029 -0.33208 -0.32996 -0.31968 -0.28661 -0.27752 -0.25154 -0.24720 -0.24447 -0.24335 -0.22862 -0.10689 -0.08158 -0.08113 -0.05150 -0.01354 0.03116 0.03536 0.03908 0.04203 0.05441 0.08719 0.08943 0.10976 0.12032 0.13841 0.14197 0.14836 0.15084 0.15880 0.16550 0.19041 0.19198 0.21529 0.22906 0.23452 0.24512 0.24549 0.25677 0.26843 0.26986 0.28754 0.29781 0.31199 0.32604 0.33860 0.34222 0.36061 0.36416 0.36605 0.37587 0.38206 0.39301 0.39705 0.41836 0.43844 0.45314 0.45628 0.46133 0.47564 0.49874 0.51673 0.53013 0.57526 0.59399 0.61373 0.62661 0.63328 0.63962 0.64513 0.67246 0.68552 0.71232 0.75056 0.76072 0.77599 0.80101 0.80878 0.82902 0.84672 0.87216 0.89007 0.90733 0.94055 0.95961 0.97008 0.99837 1.02084 1.03593 1.07690 1.10000 1.11774 1.14962 1.19166 1.22790 1.26320 1.35554 1.42248 1.57649 1.62579 1.68578 1.71459 12.95843 22.23557 22.34850 22.46186 22.51299 22.56860 22.59264 22.64509 22.67622 22.75312 41.45009 41.48599 41.50020 41.53434 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 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 -18.83774 -18.82074 -18.78791 -18.77603 -10.05917 -10.05035 -10.00186 -9.97745 -9.95303 -9.94403 -9.93916 -9.93468 -9.92529 -1.03610 -1.02701 -0.96774 -0.94624 -0.81887 -0.73753 -0.73124 -0.69415 -0.64860 -0.62967 -0.60916 -0.55597 -0.51717 -0.48403 -0.46866 -0.45830 -0.44273 -0.43821 -0.42083 -0.41367 -0.41213 -0.39044 -0.38360 -0.38163 -0.36935 -0.35100 -0.35029 -0.33208 -0.32996 -0.31968 -0.28661 -0.27752 -0.25154 -0.24720 -0.24447 -0.24335 -0.22862 -0.10689 -0.08158 -0.08113 -0.05150 -0.01354 0.03116 0.03536 0.03908 0.04203 0.05441 0.08719 0.08943 0.10976 0.12032 0.13841 0.14197 0.14836 0.15084 0.15880 0.16550 0.19041 0.19198 0.21529 0.22906 0.23452 0.24512 0.24549 0.25677 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0.80562 0.31971 0.85254 0.03181 0.00947 0.02735 1.13234 0.85933 0.94780 0.89238 1.04243 1.15133 1.24324 0.23925 0.30258 0.47427 1.13236 0.85938 0.95309 0.89301 1.18229 0.99789 1.26658 0.40676 0.22531 0.51508 1.13254 0.85915 0.97642 0.85977 1.05766 1.29474 1.01965 0.21175 0.45458 0.37689 1.13254 0.85914 0.97920 0.85729 1.27291 1.10126 1.00153 0.37571 0.25975 0.37271 1.17446 0.81399 0.77523 0.30262 0.74845 0.95291 0.82776 -0.05340 -0.15023 0.20879 1.17435 0.81393 0.75625 0.45008 0.90700 0.90366 0.79855 -0.18292 -0.13869 0.24116 1.17433 0.81394 0.74933 0.60387 0.89980 0.97675 0.75124 0.03082 0.19536 0.21826 1.17437 0.81402 0.75549 0.55648 0.93092 0.92036 0.77054 0.09791 0.09827 0.21099 1.17438 0.81396 0.75512 0.57150 0.96387 0.89810 0.75129 0.18896 -0.01129 0.19393 1.17453 0.81401 0.74575 0.66744 0.92699 0.79630 0.80417 0.02591 0.05701 0.28334 1.17463 0.81385 0.80624 0.23694 0.89212 0.82374 0.72649 0.11905 0.11193 0.17457 1.17472 0.81400 0.81508 0.24148 0.90578 0.79138 0.71440 0.04565 0.07857 0.15741 1.17416 0.81432 0.72739 0.71909 0.84736 0.95912 0.94122 0.13206 0.21941 0.21199 0.49998 0.15524 0.50847 0.20885 0.50655 0.19966 0.50176 0.24231 0.50188 0.24223 0.50459 0.24503 0.47092 0.13909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I O O O O C C C C C C C C C H H H H H H H 0.124851 -0.284942 -0.431743 -0.243143 -0.212047 0.399412 0.276638 -0.413726 -0.329340 -0.299810 -0.295428 0.120426 0.261524 -0.746123 0.344788 0.282682 0.293789 0.255927 0.255894 0.250379 0.389991 0.00000 1.29414803e+00 -1.39329826e-02 6.28034971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2894 -0.0354 0.1596 3.2935 -88.1335 -92.4860 -95.9485 5.8449 0.8452 0.2078 4.0558 -0.2967 -3.7592 5.8449 0.8452 0.2078 172.2638 -156.9817 -24.6333 -25.3847 -67.9306 -4.2031 22.5969 -59.7793 -8.1097 -2.6470 -2862.3636 -2819.7960 -132.1030 316.9531 -18.5291 482.5408 -53.8656 -21.5320 -77.2117 -909.7087 -503.2562 -555.7712 -24.9126 -2.0954 132.7315 0 -658.7056272 5.612E-9 1.083E-5 3.0154153,-0.2205783,-2.7948369,4.3455318,0.6283626,0.1545295 C01 [X(C9H7I1O4)] 1.294148 -0.013933 0.0628035 @ 0.000020705 0.000006786 0.000008995 -0.000000072 -0.000013734 0.000002135 -0.000019808 0.000022269 -0.000003509 -0.000016979 0.000024190 -0.000002602 -0.000001745 -0.000010699 -0.000003257 0.000000814 0.000017604 0.000002304 -0.000002848 0.000005374 0.000000653 -0.000003119 0.000001027 -0.000000832 0.000019593 -0.000010980 0.000003118 0.000009962 0.000016394 0.000003652 0.000000082 0.000003951 0.000002922 0.000014783 -0.000003490 -0.000001862 -0.000010598 -0.000007789 0.000000090 0.000003287 -0.000014710 -0.000018360 -0.000009057 0.000002119 -0.000004156 0.000011344 -0.000001866 0.000003854 0.000006586 0.000015487 0.000002023 -0.000001977 -0.000023746 0.000006328 -0.000002919 -0.000020825 0.000002705 -0.000006086 -0.000021393 0.000002462 -0.000011948 0.000014032 -0.000006663 298.9983699999999 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000271794 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7IO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 298.9983699999999 0 1 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29343.inp" -scrdir="/scratch/" chk=000271794-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 000271794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000348 0.000067 0.061844 0.016985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.801976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.4250102260 155 359 155 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 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 0 298.9983699999999 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426975 0.000000 6.791391 5.159691 0.000000 5.721052 6.191774 2.322344 0.000000 7.373416 2.359762 4.445469 6.252242 0.000000 4.424558 1.424093 4.172994 4.866555 2.949115 0.000000 4.430755 3.777478 2.404324 2.444480 4.277830 2.423939 0.000000 4.988518 2.527758 2.761679 3.704419 2.896868 1.411691 1.417963 0.000000 3.089474 2.359887 5.040332 5.114781 4.330017 1.415861 2.815135 2.467169 0.000000 3.100869 4.241331 3.697517 2.876339 5.339198 2.825031 1.417806 2.477546 2.452815 0.000000 2.150226 3.670477 4.833915 4.282808 5.338317 2.434195 2.429601 2.838360 1.407931 1.408037 0.000000 5.570148 5.058944 1.399562 1.253928 4.998568 3.808089 1.492620 2.535624 4.306935 2.482557 3.775937 0.000000 6.809129 1.421519 5.233270 6.730370 1.244229 2.526467 4.484342 3.075460 3.721381 5.270316 4.942210 5.505099 0.000000 7.686897 2.379814 6.733116 8.223872 2.469241 3.761116 5.929095 4.540837 4.694052 6.582623 6.042659 7.006712 1.510527 0.000000 6.077696 2.833146 2.406508 4.014455 2.239424 2.190596 2.181194 1.089219 3.460794 3.460182 3.927501 2.761454 2.842464 4.350912 0.000000 3.179166 2.510530 6.099463 6.191450 4.787108 2.165313 3.907302 3.442680 1.092544 3.452773 2.193478 5.399356 3.929029 4.571818 4.347215 0.000000 3.204692 5.334634 4.030102 2.531397 6.348226 3.917932 2.169906 3.454495 3.455477 1.093342 2.197414 2.653043 6.345890 7.673589 4.344003 4.377199 0.000000 7.618918 2.638650 7.226557 8.589362 3.172970 4.006245 6.253680 4.921595 4.755597 6.781421 6.122916 7.403319 2.155660 1.103785 4.853381 4.492882 7.866240 0.000000 7.590260 2.628315 7.249325 8.598705 3.180542 3.998113 6.256961 4.928121 4.733449 6.773523 6.104181 7.415186 2.156210 1.103622 4.871404 4.459103 7.858536 1.777218 0.000000 8.723566 3.332718 7.072600 8.782959 2.629298 4.630554 6.610333 5.193928 5.687744 7.410280 6.995709 7.538263 2.145016 1.099111 4.792421 5.642240 8.489092 1.802606 1.803304 0.000000 7.531447 6.147696 0.994580 2.394094 5.296365 5.163865 3.262956 3.753520 5.986961 4.435557 5.670993 1.964870 6.161633 7.648505 3.366156 7.057656 4.574729 8.156891 8.182311 7.922658 0.000000 C9H7IO4 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 0 298.9983699999999 AuxInfo=1/0/N:14,10,8,9,13,7,11,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21IOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s6;s7;s1s9s10;s3s4s7;s2s5;s13;s8;s9;s10;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5226293 0.2314892 0.1605941 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= 4753 NPrTT= 24390 LenC2= 4398 LenP2D= 15102. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 6.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -658.407784667227 -658.242539536219 0.165245131007 -658.573026941815 -0.330487405596 -658.594189779537 -0.021162837721 -658.698957465153 -0.104767685616 -658.704575100780 -0.005617635627 -658.705434008873 -0.000858908093 -658.705560195108 -0.000126186235 -658.705587698721 -0.000027503613 -658.705589979064 -0.000002280343 -658.705590173996 -0.000000194932 -658.705590183587 -0.000000009592 -658.705590185740 -0.000000002153 -658.705590186075 -0.000000000335 -658.705590186122 -0.000000000048 -658.705590186135 -0.000000000013 -658.705590186 16 6.477908585761e+02 -3.126924658525e+03 1.025003199536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 402653184 MDV= 329470311 LenX= 329470311 LenY= 329445845 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652815 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994769. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 7.95D-15 1.52D-09 XBig12= 4.10D+02 8.86D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.95D-15 1.52D-09 XBig12= 1.66D+02 2.88D+00. 63 vectors produced by pass 2 Test12= 7.95D-15 1.52D-09 XBig12= 8.21D-01 2.64D-01. 63 vectors produced by pass 3 Test12= 7.95D-15 1.52D-09 XBig12= 7.33D-04 3.74D-03. 56 vectors produced by pass 4 Test12= 7.95D-15 1.52D-09 XBig12= 2.33D-07 5.42D-05. 14 vectors produced by pass 5 Test12= 7.95D-15 1.52D-09 XBig12= 1.44D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.52D-09 XBig12= 1.57D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.459 -3.775 158.846 -0.020 -0.204 51.670 371.662 -15.883 299.364 0.114 -0.793 75.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT813.200S 2018-03-15T11:37:33.000+01:00 -18.83775 -18.82073 -18.78791 -18.77603 -10.05918 -10.05035 -10.00186 -9.97745 -9.95303 -9.94403 -9.93917 -9.93468 -9.92530 -1.03611 -1.02701 -0.96775 -0.94624 -0.81887 -0.73753 -0.73124 -0.69416 -0.64860 -0.62967 -0.60917 -0.55597 -0.51717 -0.48403 -0.46866 -0.45830 -0.44274 -0.43821 -0.42083 -0.41367 -0.41213 -0.39044 -0.38361 -0.38164 -0.36935 -0.35100 -0.35029 -0.33208 -0.32996 -0.31968 -0.28661 -0.27752 -0.25154 -0.24719 -0.24447 -0.24335 -0.22862 -0.10689 -0.08158 -0.08113 -0.05150 -0.01354 0.03115 0.03535 0.03906 0.04203 0.05440 0.08720 0.08943 0.10976 0.12031 0.13840 0.14193 0.14834 0.15084 0.15879 0.16549 0.19037 0.19198 0.21529 0.22904 0.23452 0.24510 0.24548 0.25675 0.26839 0.26984 0.28749 0.29780 0.31197 0.32605 0.33858 0.34222 0.36061 0.36419 0.36604 0.37588 0.38205 0.39302 0.39705 0.41835 0.43844 0.45317 0.45624 0.46133 0.47564 0.49873 0.51672 0.53013 0.57525 0.59400 0.61372 0.62662 0.63326 0.63963 0.64515 0.67246 0.68554 0.71235 0.75056 0.76072 0.77599 0.80102 0.80879 0.82903 0.84672 0.87218 0.89009 0.90730 0.94056 0.95960 0.97007 0.99837 1.02084 1.03592 1.07690 1.10005 1.11772 1.14956 1.19167 1.22786 1.26321 1.35554 1.42250 1.57649 1.62578 1.68576 1.71461 12.95841 22.23557 22.34849 22.46186 22.51299 22.56860 22.59263 22.64509 22.67622 22.75312 41.45009 41.48599 41.50019 41.53434 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 I O O O O C C C C C C C C C H H H H H H H 0.124834 -0.284841 -0.431752 -0.243129 -0.211982 0.399184 0.276620 -0.413355 -0.329337 -0.299931 -0.295416 0.120410 0.261419 -0.746130 0.344727 0.282656 0.293821 0.255931 0.255903 0.250379 0.389989 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 I O O O O C C C C C C C C C 0.124834 -0.284841 -0.041763 -0.243129 -0.211982 0.399184 0.276620 -0.068629 -0.046681 -0.006110 -0.295416 0.120410 0.261419 0.016083 0.00000 -6.80844535e-01 -1.10267325e+00 2.00936989e-02 2.02458534e+02 -3.77464265e+00 1.58846296e+02 -1.98996818e-02 -2.03616580e-01 5.16695623e+01 -6.8466 -5.5593 0.0003 0.0005 0.0005 4.8422 21.5933 50.1253 57.4430 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 21.5705 50.1244 57.4390 74.1028 96.7083 107.6571 131.0808 177.3595 187.8590 237.8911 254.0614 303.1489 365.4508 383.0041 465.3218 503.5213 521.7140 541.3469 558.0242 598.5487 603.8160 671.1030 674.1980 732.9247 739.2440 824.6508 901.5223 932.3616 933.2173 953.8044 978.0346 993.0005 1037.3855 1040.5268 1105.0987 1119.0608 1166.9429 1195.5034 1256.9661 1320.6573 1379.7649 1384.3256 1415.6851 1430.2710 1451.6614 1452.2611 1574.8695 1582.2529 1641.9585 1671.2127 3009.5114 3097.3629 3146.7383 3173.0070 3181.7743 3222.4819 3532.9602 7.2312 3.9508 2.8930 1.5609 6.2816 10.4693 6.0856 4.5129 15.1956 6.7479 4.8312 4.6442 6.8764 6.9258 3.5811 5.0799 5.4737 3.8950 3.6320 4.7411 1.3495 6.5774 2.6478 7.9255 4.6196 7.8931 1.5369 7.2364 1.4248 1.4051 6.1723 2.1756 2.8333 1.6428 1.5141 1.4259 3.5199 3.4652 1.2133 2.7641 8.3222 1.2616 3.2205 3.6242 1.0596 1.0464 7.6021 6.9730 9.1413 9.9185 1.0368 1.0973 1.1011 1.0933 1.0934 1.0933 1.0642 0.0020 0.0058 0.0056 0.0051 0.0346 0.0715 0.0616 0.0836 0.3160 0.2250 0.1837 0.2515 0.5411 0.5986 0.4568 0.7588 0.8778 0.6725 0.6663 1.0008 0.2899 1.7453 0.7091 2.5084 1.4874 3.1626 0.7359 3.7063 0.7311 0.7531 3.4786 1.2639 1.7965 1.0479 1.0894 1.0521 2.8241 2.9180 1.1294 2.8404 9.3347 1.4245 3.8028 4.3682 1.3156 1.3002 11.1090 10.2854 14.5206 16.3214 5.5328 6.2024 6.4242 6.4853 6.5215 6.6894 7.8265 3.6076 0.0193 2.7636 0.5970 1.3690 0.4690 0.0259 0.0025 0.9129 1.8613 0.9113 0.7457 4.6683 8.7194 4.5349 30.5481 5.0851 1.1591 17.1929 60.5374 141.9736 18.2050 0.3534 10.6290 48.5744 64.4836 28.6685 61.1971 5.5297 24.6872 0.2933 139.3225 237.8439 9.5157 47.3003 153.4825 594.2207 55.3736 7.2430 165.3092 23.4876 74.2947 112.5651 8.0453 25.2565 19.7285 145.8895 32.9770 222.6470 188.3657 0.5754 5.3065 9.1374 2.5921 1.2595 19.0802 51.9889 53 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 0.03 -0.01 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