Gaussian 09 GINC-KIMIK2068 CBGUSER 000179531 EM64L-G09RevD.01 7-Oct-2017 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 194.12259999999992 0 1 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2131.inp" -scrdir="/scratch/" chk=000179531.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 000179531 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 13 14 14 14 11 15 28 15 11 14 25 6 8 12 9 11 8 10 13 16 10 17 18 19 20 21 22 23 24 15 26 27 1.2159 1.3799 0.9966 1.2056 1.4138 1.4667 1.0188 1.4088 1.4018 1.4916 1.4009 1.4902 1.4023 1.4062 1.4932 1.0879 1.3931 1.0916 1.0875 1.0972 1.1031 1.1034 1.0988 1.1008 1.0987 1.5144 1.1191 1.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 11 11 14 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 1 1 4 5 5 5 19 19 20 7 7 7 22 22 23 4 4 4 15 15 26 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 28 14 25 25 8 12 12 9 11 11 10 13 13 7 16 16 10 17 17 9 18 18 4 6 6 19 20 21 20 21 21 22 23 24 23 24 24 15 26 27 26 27 27 3 14 14 112.1334 119.4536 120.2712 115.7357 119.0055 120.4044 120.5861 120.4079 120.2581 119.3043 119.7661 120.0904 120.1402 120.6575 119.6134 119.7279 120.2224 119.6887 120.0886 119.936 120.1272 119.9358 120.4007 126.2575 113.268 113.0212 110.6511 112.3469 106.9245 106.9796 106.5412 112.3496 110.6725 112.509 107.0748 106.8528 107.0622 114.2229 109.8789 109.6285 108.4721 108.2401 106.0666 119.6504 111.9993 128.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 28 28 14 14 25 25 11 11 11 25 25 25 8 8 12 12 6 6 12 12 6 6 6 8 8 8 5 5 11 11 5 5 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 6 6 17 17 4 4 26 26 27 27 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 14 14 14 14 14 14 15 15 11 11 11 11 14 14 14 14 14 14 6 6 6 6 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 15 15 15 15 15 15 3 14 1 6 1 6 15 26 27 15 26 27 9 11 9 11 7 16 7 16 19 20 21 19 20 21 10 17 10 17 1 4 1 4 5 16 5 16 9 18 9 18 22 23 24 22 23 24 7 18 7 18 2 3 2 3 2 3 -0.9144 -179.6896 -13.3361 169.5973 -168.4312 14.5022 -100.4534 137.3979 21.2045 55.7343 -66.4144 177.3922 -0.7423 -178.7466 178.5381 0.5338 0.4047 -179.9829 -178.8744 0.7379 172.6545 -67.4667 51.4735 -8.0765 111.8024 -129.2574 0.7923 -179.0458 178.8155 -1.0226 96.7645 -86.3734 -81.2618 95.6004 -0.1137 -179.7256 -179.4541 0.934 0.1538 179.7948 179.4938 -0.8652 -32.9639 86.6694 -153.6067 147.6983 -92.6685 27.0555 -0.4923 179.866 179.3452 -0.2965 -5.7424 175.6147 117.1733 -61.4695 -128.1614 53.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6165 LenP2D= 20765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00075 0.00253 0.00573 0.00784 0.01026 0.01547 0.01583 0.01717 0.01823 0.01986 0.02033 0.02063 0.02096 0.02117 0.02172 0.02197 0.03903 0.04897 0.05408 0.05706 0.07111 0.07159 0.07287 0.07360 0.10341 0.12217 0.14628 0.15715 0.15967 0.15996 0.15998 0.16002 0.16011 0.16030 0.16115 0.16165 0.16660 0.20299 0.22306 0.23080 0.23536 0.24453 0.24695 0.24923 0.25628 0.27045 0.27779 0.28398 0.29139 0.31104 0.31613 0.33173 0.33210 0.33451 0.33499 0.33717 0.33804 0.33944 0.34032 0.34149 0.34719 0.34996 0.35125 0.37116 0.41254 0.41847 0.42345 0.42980 0.44781 0.44980 0.45664 0.46423 0.47757 0.49001 0.55779 0.82153 1.00481 RFO step: Lambda=-1.36840196D-07. 1 2 3 0.00235974 0.00000476 0.00000000 0.00000433 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.40824 2.65659 1.87958 2.35527 2.62454 2.75974 1.92974 2.70331 2.67617 2.86866 2.68408 2.84472 2.67967 2.67697 2.86877 2.07432 2.66240 2.07244 2.07167 2.08564 2.08494 2.08794 2.08723 2.09290 2.08586 2.86583 2.09283 2.09556 1.91604 2.09352 2.12524 2.06109 2.06043 2.13950 2.08324 2.08291 2.11258 2.08702 2.05974 2.10859 2.11481 2.14626 2.06362 2.07330 2.11802 2.08693 2.07726 2.09880 2.09158 2.09275 2.10013 2.16696 2.01607 1.93043 1.93521 1.95142 1.90595 1.89460 1.84365 1.94669 1.93632 1.94670 1.86972 1.88676 1.87418 1.97981 1.93614 1.94018 1.88752 1.88350 1.82949 2.13737 1.95847 2.18732 -0.00324 3.13182 0.03723 -3.09665 -3.01491 0.13440 3.13952 1.01100 -1.01739 -0.08828 -2.21679 2.03800 -0.02083 -3.12273 3.12661 0.02472 0.01249 -3.13241 -3.13476 0.00353 3.01431 -1.15181 0.90068 -0.12136 1.99571 -2.23499 0.01245 -3.08123 3.11493 0.02125 0.59308 -2.55656 -2.50872 0.62482 0.00486 -3.13341 -3.12599 0.01893 -0.01383 3.11661 3.11698 -0.03577 -0.65130 1.43163 -2.76298 2.50138 -1.69887 0.38970 0.00534 -3.12509 3.09928 -0.03115 0.03608 -3.11227 2.19145 -0.95690 -2.12151 1.01332 0.00011 0.00011 -0.00001 -0.00006 -0.00001 0.00008 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00001 0.00000 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 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00023 0.00019 0.00001 -0.00005 -0.00015 0.00016 -0.00003 0.00000 -0.00003 0.00001 0.00006 -0.00016 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00002 0.00000 0.00000 -0.00012 0.00006 -0.00005 -0.00005 -0.00066 0.00085 -0.00012 -0.00001 0.00002 -0.00001 -0.00002 0.00017 -0.00015 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00005 -0.00004 -0.00001 0.00005 -0.00037 -0.00001 0.00038 0.00000 0.00011 -0.00017 0.00012 -0.00021 0.00015 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00018 0.00023 -0.00020 0.00008 0.00029 -0.00021 -0.00011 -0.00005 0.00016 -0.00008 0.00024 0.00020 0.00036 -0.00086 -0.00071 0.00279 0.00265 0.00289 0.00387 0.00372 0.00396 0.00025 0.00035 0.00057 0.00067 -0.00019 -0.00017 -0.00050 -0.00048 0.00245 0.00268 0.00283 0.00278 0.00301 0.00316 -0.00013 -0.00005 -0.00022 -0.00014 -0.00033 -0.00049 -0.00023 -0.00039 0.00000 -0.00001 -0.00005 -0.00007 0.00013 0.00014 0.00018 0.00020 -0.00255 -0.00255 -0.00251 -0.00261 -0.00261 -0.00257 -0.00006 -0.00008 -0.00014 -0.00016 -0.00146 -0.00113 -0.00123 -0.00090 -0.00129 -0.00097 0.00002 0.00014 -0.00003 -0.00005 0.00003 0.00014 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00008 -0.00003 -0.00006 0.00004 0.00014 0.00009 -0.00020 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00002 0.00003 -0.00006 0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00005 -0.00001 0.00006 0.00004 -0.00018 0.00013 -0.00003 -0.00009 0.00014 0.00001 -0.00011 0.00011 0.00010 -0.00007 -0.00035 -0.00023 -0.00076 -0.00064 -0.00028 -0.00014 -0.00027 0.00013 0.00027 0.00014 0.00000 -0.00023 -0.00004 -0.00027 -0.00001 -0.00001 0.00003 0.00003 0.00084 0.00090 0.00086 0.00079 0.00086 0.00082 0.00000 -0.00014 0.00023 0.00010 0.00041 0.00028 0.00017 0.00005 0.00002 0.00002 -0.00007 -0.00007 -0.00002 0.00006 0.00007 0.00015 -0.00274 -0.00281 -0.00271 -0.00283 -0.00290 -0.00280 0.00001 -0.00007 0.00014 0.00007 -0.00133 -0.00150 -0.00156 -0.00173 -0.00145 -0.00162 0.00025 0.00033 -0.00002 -0.00010 -0.00012 0.00029 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00015 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00009 0.00005 0.00000 -0.00001 -0.00004 0.00003 -0.00012 -0.00001 -0.00052 0.00094 -0.00031 0.00002 -0.00002 0.00000 -0.00006 0.00019 -0.00013 0.00000 -0.00005 0.00005 0.00002 0.00000 -0.00002 0.00005 0.00005 -0.00010 -0.00003 -0.00002 0.00004 -0.00033 0.00001 0.00031 0.00001 0.00014 -0.00023 0.00015 -0.00021 0.00013 -0.00002 0.00006 0.00001 -0.00008 -0.00005 0.00008 -0.00014 0.00005 -0.00008 0.00005 0.00020 -0.00007 -0.00010 -0.00016 0.00026 0.00001 0.00017 -0.00014 0.00013 -0.00162 -0.00134 0.00251 0.00251 0.00262 0.00399 0.00399 0.00410 0.00025 0.00012 0.00053 0.00040 -0.00020 -0.00018 -0.00047 -0.00045 0.00329 0.00358 0.00370 0.00357 0.00387 0.00398 -0.00013 -0.00018 0.00001 -0.00005 0.00008 -0.00021 -0.00005 -0.00034 0.00002 0.00000 -0.00012 -0.00014 0.00011 0.00020 0.00025 0.00034 -0.00529 -0.00537 -0.00522 -0.00544 -0.00551 -0.00536 -0.00005 -0.00015 0.00000 -0.00009 -0.00279 -0.00263 -0.00279 -0.00263 -0.00275 -0.00259 2.40849 2.65693 1.87956 2.35517 2.62443 2.76003 1.92976 2.70334 2.67615 2.86866 2.68411 2.84457 2.67969 2.67696 2.86877 2.07432 2.66242 2.07245 2.07166 2.08565 2.08488 2.08802 2.08728 2.09290 2.08585 2.86579 2.09286 2.09545 1.91604 2.09300 2.12618 2.06078 2.06045 2.13948 2.08324 2.08286 2.11277 2.08689 2.05973 2.10854 2.11486 2.14628 2.06361 2.07329 2.11807 2.08698 2.07716 2.09878 2.09156 2.09280 2.09980 2.16697 2.01639 1.93044 1.93536 1.95119 1.90610 1.89439 1.84378 1.94667 1.93638 1.94671 1.86965 1.88671 1.87427 1.97968 1.93619 1.94010 1.88757 1.88370 1.82941 2.13727 1.95831 2.18759 -0.00323 3.13199 0.03708 -3.09652 -3.01652 0.13306 -3.14116 1.01351 -1.01477 -0.08429 -2.21280 2.04210 -0.02058 -3.12261 3.12714 0.02511 0.01229 -3.13259 -3.13523 0.00308 3.01759 -1.14823 0.90438 -0.11779 1.99957 -2.23101 0.01232 -3.08142 3.11494 0.02120 0.59316 -2.55677 -2.50877 0.62448 0.00488 -3.13340 -3.12611 0.01879 -0.01372 3.11681 3.11723 -0.03543 -0.65659 1.42626 -2.76820 2.49594 -1.70439 0.38434 0.00528 -3.12524 3.09928 -0.03124 0.03329 -3.11490 2.18866 -0.95953 -2.12426 1.01074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.009820 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.642903e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 13 14 14 14 11 15 28 15 11 14 25 6 8 12 9 11 8 10 13 16 10 17 18 19 20 21 22 23 24 15 26 27 1.2744 1.4058 0.9946 1.2464 1.3888 1.4604 1.0212 1.4305 1.4162 1.518 1.4204 1.5054 1.418 1.4166 1.5181 1.0977 1.4089 1.0967 1.0963 1.1037 1.1033 1.1049 1.1045 1.1075 1.1038 1.5165 1.1075 1.1089 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 11 11 14 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 1 1 4 5 5 5 19 19 20 7 7 7 22 22 23 4 4 4 15 15 26 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 28 14 25 25 8 12 12 9 11 11 10 13 13 7 16 16 10 17 17 9 18 18 4 6 6 19 20 21 20 21 21 22 23 24 23 24 24 15 26 27 26 27 27 3 14 14 109.7812 119.9496 121.7672 118.0917 118.0538 122.5844 119.361 119.3421 121.0416 119.5775 118.0142 120.8132 121.1697 122.9718 118.2365 118.7914 121.3535 119.5723 119.0183 120.2525 119.8385 119.9059 120.3283 124.1576 115.5124 110.6052 110.8797 111.8079 109.2027 108.5523 105.6332 111.5373 110.9429 111.5378 107.1274 108.1032 107.3828 113.4349 110.9327 111.1641 108.1471 107.9164 104.8219 122.4623 112.212 125.3245 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 28 28 14 14 25 25 11 11 11 25 25 25 8 8 12 12 6 6 12 12 6 6 6 8 8 8 5 5 11 11 5 5 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 6 6 17 17 4 4 26 26 27 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 14 14 14 14 14 15 15 11 11 11 11 14 14 14 14 14 14 6 6 6 6 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 15 15 15 15 15 3 14 1 6 1 6 15 26 27 15 26 27 9 11 9 11 7 16 7 16 19 20 21 19 20 21 10 17 10 17 1 4 1 4 5 16 5 16 9 18 9 18 22 23 24 22 23 24 7 18 7 18 2 3 2 3 2 -0.1856 179.44 2.133 -177.425 -172.7414 7.7006 -180.1188 57.9262 -58.2921 -5.058 -127.013 116.7687 -1.1936 -178.919 179.1415 1.4161 0.7156 -179.4737 -179.6084 0.2023 172.707 -65.9937 51.6054 -6.9536 114.3457 -128.0553 0.7133 -176.5417 178.4725 1.2175 33.981 -146.4801 -143.7391 35.7998 0.2786 -179.5311 -179.1058 1.0845 -0.7922 178.5685 178.5899 -2.0495 -37.3168 82.0266 -158.3071 143.3184 -97.3382 22.3281 0.3058 -179.0545 177.5756 -1.7846 2.0671 -178.3201 125.5607 -54.8264 -121.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.007959 0.000000 4.603993 2.236870 0.000000 2.284035 2.636956 3.661718 0.000000 3.353317 4.183422 6.045330 3.252289 0.000000 2.417074 4.220588 5.745979 2.425680 1.408802 0.000000 5.091422 6.429855 8.301641 5.035826 2.436421 2.800072 0.000000 4.610513 5.411473 7.383442 4.502574 1.401770 2.421742 1.402324 0.000000 3.235805 5.465485 6.885158 3.311413 2.438245 1.400881 2.423554 2.797671 0.000000 4.524935 6.448574 8.079115 4.543965 2.815271 2.422405 1.406230 2.429408 1.393142 0.000000 1.215879 3.450634 4.528331 1.413759 2.514198 1.490204 4.289963 3.791753 2.495339 3.779315 0.000000 3.562506 3.350866 5.270788 3.419128 1.491646 2.517301 3.804205 2.513533 3.804648 4.306783 2.914657 0.000000 6.563241 7.760935 9.716439 6.489470 3.801541 4.293258 1.493249 2.509192 3.791123 2.513169 5.783196 5.021639 0.000000 2.772757 2.400632 2.451958 1.466663 4.529140 3.789791 6.475247 5.853533 4.692284 5.977098 2.487766 4.346688 7.936783 0.000000 3.705925 1.379861 1.205642 2.503428 4.919188 4.585819 7.123713 6.249842 5.719086 6.891667 3.433053 4.279611 8.540805 1.514414 0.000000 5.449304 5.774953 7.847867 5.306855 2.157729 3.408945 2.159454 1.087950 3.885603 3.414461 4.668726 2.719531 2.712859 6.581040 6.769634 0.000000 3.232151 5.857925 6.987073 3.400250 3.424398 2.160745 3.414659 3.889218 1.091592 2.158062 2.693976 4.676381 4.669430 4.631512 5.867885 4.977139 0.000000 5.316857 7.425780 8.978740 5.365255 3.902767 3.407299 2.166864 3.416113 2.153046 1.087502 4.647281 5.394243 2.724582 6.771182 7.793871 4.314237 2.483100 0.000000 4.647908 3.935696 5.958777 4.412133 2.170011 3.444772 4.044907 2.645920 4.606020 4.845933 4.000442 1.097203 5.015859 5.303395 5.045919 2.392441 5.565603 5.914605 0.000000 3.232730 3.639936 5.222396 3.724234 2.145307 2.882298 4.401867 3.189887 4.180536 4.797968 2.974467 1.103067 5.631879 4.441332 4.352515 3.402927 4.950827 5.862595 1.767843 0.000000 3.530497 2.277466 4.313551 2.834133 2.166579 2.803457 4.507153 3.308170 4.149927 4.841126 2.787981 1.103397 5.773744 3.577709 3.318351 3.573296 4.887465 5.909802 1.768738 1.768413 0.000000 6.994334 8.071116 10.078017 7.065719 4.072559 4.822742 2.164515 2.696243 4.546934 3.383894 6.287391 5.073934 1.098840 8.471625 8.939090 2.501105 5.493016 3.703282 4.876176 5.605967 5.939654 0.000000 7.164478 7.915777 9.942426 6.750746 4.276601 4.786946 2.145244 3.011571 4.297744 3.058382 6.254627 5.434335 1.100780 8.202276 8.761220 3.102779 5.142188 3.187741 5.350321 6.196965 6.049872 1.769034 0.000000 6.969885 8.588612 10.445744 7.071422 4.574640 4.825241 2.166330 3.399549 4.052400 2.678563 6.285090 5.886038 1.098667 8.522205 9.261454 3.722440 4.754207 2.471483 5.977761 6.399519 6.650709 1.764800 1.768751 0.000000 3.185450 2.520139 3.962747 1.018837 3.139606 2.578053 4.795158 4.241156 3.414886 4.447605 2.118709 3.330706 6.168569 2.118214 2.779450 4.972276 3.666186 5.279333 4.174835 3.914745 2.646787 6.764570 6.277287 6.835101 0.000000 3.648238 3.113848 2.812431 2.125922 5.361422 4.516670 7.094786 6.607411 5.203700 6.477025 3.315667 5.312074 8.522745 1.119050 2.149332 7.375556 4.983585 7.162800 6.239813 5.506535 4.502766 9.152178 8.697585 9.065289 2.533586 0.000000 2.339581 3.189104 2.769757 2.130581 4.904360 4.053710 6.845350 6.263814 4.902069 6.258491 2.581288 4.736179 8.335507 1.129357 2.153962 7.030204 4.720923 7.017481 5.755125 4.578830 4.134061 8.842365 8.727044 8.838412 3.026761 1.796455 0.000000 4.857890 0.996564 2.355122 3.632590 4.843812 5.073324 7.118468 5.997596 6.359263 7.270290 4.374257 3.793223 8.384623 3.287969 1.983267 6.207770 6.811225 8.274614 4.156221 4.035871 2.747005 8.603707 8.509244 9.270255 3.464919 3.929790 3.991761 0.000000 1.4683579 0.2940888 0.2661908 -10.00414 -9.96224 -9.91723 -9.91385 -9.90932 -9.90650 -9.89974 -9.89849 -9.89000 -9.88426 -1.05107 -0.98068 -0.96274 -0.85128 -0.79370 -0.72563 -0.70218 -0.68842 -0.63453 -0.62563 -0.58552 -0.55581 -0.54339 -0.52275 -0.49356 -0.46592 -0.44396 -0.43360 -0.42672 -0.41329 -0.40972 -0.39079 -0.38162 -0.37304 -0.36924 -0.36575 -0.35896 -0.35609 -0.35140 -0.34025 -0.32970 -0.30969 -0.30561 -0.29930 -0.29240 -0.26139 -0.22781 -0.22300 -0.21846 -0.20721 -0.05446 -0.04003 -0.03438 -0.02316 0.01972 0.06523 0.08817 0.09423 0.09742 0.10143 0.11534 0.11890 0.13766 0.13825 0.14793 0.15391 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82307 -18.77899 -18.74295 -14.02750 -10.05079 -10.00414 -9.96224 -9.91723 -9.91385 -9.90932 -9.90650 -9.89974 -9.89849 -9.89000 -9.88426 -1.05107 -0.98068 -0.96274 -0.85128 -0.79370 -0.72563 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-0.05520 0.03637 0.00435 -0.00473 -0.00617 0.00046 0.00958 -0.00061 -0.02743 -0.00720 0.00908 0.00033 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85924 0.97204 0.83874 1.27181 1.02971 1.11095 0.39817 0.34758 0.25017 1.13230 0.85947 0.94882 0.87480 1.21384 0.99838 1.25524 0.42797 0.21303 0.51525 1.13246 0.85921 0.97588 0.82952 1.08789 1.29133 1.02996 0.21157 0.42524 0.35369 1.15923 0.83111 0.83066 0.70393 0.93252 1.16269 0.99882 0.10586 0.45911 0.17348 1.17437 0.81384 0.75829 0.38627 0.92111 0.90909 0.76377 -0.07584 -0.16609 0.19507 1.17425 0.81385 0.75113 0.41251 0.89828 0.92521 0.82250 -0.05288 -0.14919 0.20865 1.17440 0.81401 0.76151 0.35502 0.90628 0.92482 0.75883 -0.12689 -0.24535 0.18555 1.17434 0.81393 0.74951 0.55161 0.91539 0.93328 0.78956 0.17338 0.25087 0.24823 1.17436 0.81399 0.75444 0.53036 0.91903 0.94248 0.76562 0.05169 0.19227 0.23020 1.17435 0.81404 0.75085 0.53540 0.92372 0.92496 0.78584 0.15129 0.11913 0.24408 1.17448 0.81383 0.79155 0.27996 0.91919 0.75506 0.83949 0.10262 0.16240 0.06374 1.17412 0.81422 0.71882 0.75707 0.92722 0.90122 0.93195 0.21693 0.19865 0.23785 1.17416 0.81430 0.72443 0.72317 0.88760 0.93592 0.92723 0.15689 0.25174 0.23001 1.17424 0.81428 0.72927 0.66583 0.78803 0.89440 0.98260 0.05066 0.12685 0.23807 1.17463 0.81398 0.81656 0.19437 0.85846 0.87202 0.72565 0.07754 0.09024 0.16403 0.52046 0.23060 0.51761 0.23122 0.51970 0.23879 0.51462 0.25743 0.50768 0.24154 0.50609 0.22023 0.51238 0.25942 0.50958 0.25463 0.51256 0.25976 0.49382 0.18304 0.50128 0.23501 0.48668 0.22039 0.46765 0.14567 -2.0675 -2.0334 3.5271 4.5661 -91.5053 -78.8205 -92.4546 -1.6475 3.8567 3.7671 -3.9118 8.7730 -4.8611 -1.6475 3.8567 3.7671 -111.6621 -13.2466 3.8559 17.8968 5.5738 16.1551 15.8662 -7.6872 5.1393 -0.7786 -4700.1258 -693.2163 -307.4206 75.5084 -15.4305 -35.2781 12.5750 8.9918 30.9108 -721.4989 -750.6102 -191.8858 4.8834 20.0314 6.1515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843132 0.000000 5.182703 2.326071 0.000000 2.310935 2.629498 3.673485 0.000000 3.037074 6.073112 7.339343 3.702352 0.000000 2.458542 4.782440 6.121288 2.448669 1.430530 0.000000 5.195828 6.928490 8.686620 5.113121 2.490402 2.861638 0.000000 4.417793 6.994220 8.502483 4.842120 1.416167 2.440794 1.418023 0.000000 3.643712 4.658968 6.351953 2.907122 2.460718 1.420353 2.450042 2.792703 0.000000 4.861266 5.839175 7.685443 4.289457 2.854788 2.466734 1.416591 2.429919 1.408882 0.000000 1.274384 4.013798 4.893143 1.388848 2.556059 1.505360 4.366421 3.834294 2.528693 3.834091 0.000000 2.921032 6.761478 7.659506 4.279407 1.518027 2.586464 3.861503 2.533389 3.873438 4.371945 3.024490 0.000000 6.690631 8.244705 10.112604 6.593875 3.874067 4.379477 1.518090 2.553580 3.848314 2.556840 5.884429 5.081814 0.000000 2.766735 2.426537 2.457451 1.460390 4.969999 3.812357 6.556411 6.207757 4.326633 5.723159 2.467146 5.261886 8.045676 0.000000 4.268406 1.405809 1.246357 2.488823 6.171415 4.926183 7.447218 7.292442 5.126308 6.454163 3.785971 6.603101 8.868976 1.516534 0.000000 5.121543 7.992865 9.439952 5.797087 2.163641 3.431284 2.171411 1.097683 3.890385 3.423202 4.715045 2.703342 2.745760 7.112580 8.247374 0.000000 3.885288 3.941442 5.684148 2.634772 3.453794 2.181200 3.436387 3.888627 1.096689 2.164880 2.727989 4.762244 4.720145 3.916560 4.493703 4.986233 0.000000 5.779848 6.110027 8.081318 4.948070 3.950874 3.455378 2.180355 3.429067 2.174146 1.096279 4.702148 5.467994 2.770010 6.332429 6.876998 4.335622 2.487647 0.000000 4.008510 7.750767 8.711822 5.331857 2.168352 3.486532 4.029238 2.612166 4.627259 4.846841 4.106866 1.103675 4.991364 6.338626 7.651326 2.314057 5.607981 5.921587 0.000000 2.569245 7.021276 7.660868 4.424515 2.171528 2.948859 4.482302 3.228665 4.261107 4.881125 3.071933 1.103302 5.721612 5.231113 6.679517 3.412591 5.041697 5.953483 1.798999 0.000000 2.768497 6.314666 7.086871 3.974908 2.184347 2.872856 4.560369 3.319031 4.226483 4.909937 2.914682 1.104889 5.827019 4.798572 6.089666 3.548190 4.994561 5.990326 1.793002 1.759277 0.000000 7.016940 9.103448 10.855742 7.250760 4.140247 4.894916 2.180744 2.751488 4.581983 3.403004 6.376539 5.128515 1.104515 8.675595 9.619501 2.563018 5.515675 3.717980 4.856799 5.681722 5.991973 0.000000 7.220694 8.443098 10.404161 6.966805 4.327765 4.873702 2.175572 3.029011 4.380241 3.141132 6.356407 5.452494 1.107517 8.423149 9.159147 3.085347 5.236970 3.302275 5.271699 6.242243 6.061817 1.779619 0.000000 7.249120 8.430728 10.366342 6.970036 4.651044 4.904631 2.180199 3.446999 4.093569 2.697771 6.377862 5.964815 1.103791 8.410959 9.134807 3.773961 4.778816 2.477083 5.975483 6.520339 6.715282 1.787725 1.781961 0.000000 3.234683 2.165400 3.839354 1.021177 3.923062 2.625171 4.888200 4.849660 2.652584 3.928511 2.113064 4.739250 6.288921 2.140097 2.593123 5.853851 2.232706 4.445386 5.714729 5.062865 4.462140 7.067557 6.568132 6.592588 0.000000 2.760552 3.181278 2.752450 2.124832 5.320677 4.165320 6.924997 6.574042 4.668368 6.072943 2.774113 5.571744 8.420670 1.107478 2.138362 7.476585 4.205873 6.661177 6.672714 5.327688 5.243536 8.982084 8.920577 8.731236 2.909407 0.000000 2.742423 3.154730 2.767644 2.128809 5.123800 4.196939 6.998656 6.449001 4.975459 6.343254 2.780820 5.108491 8.498085 1.108924 2.136417 7.243549 4.753732 7.062277 6.143004 5.067801 4.462363 9.063048 8.818248 8.981531 2.864145 1.756290 0.000000 5.819016 0.994630 2.414170 3.623813 7.026265 5.739422 7.752585 7.895916 5.517581 6.620285 5.008404 7.730795 9.008223 3.292072 1.977880 8.897004 4.741524 6.783463 8.704343 8.010357 7.256012 9.911700 9.156876 9.138076 3.117219 3.964813 3.939153 0.000000 1.2274756 0.2690435 0.2282774 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6064 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.159520545363 -706.069742899092 0.089777646272 -706.363676034316 -0.293933135225 -706.426696712558 -0.063020678242 -706.512524900179 -0.085828187621 -706.517924868218 -0.005399968039 -706.518156692928 -0.000231824710 -706.518301257485 -0.000144564556 -706.518306094363 -0.000004836879 -706.518231403862 0.000074690501 -706.518231387854 0.000000016008 -706.518231632991 -0.000000245137 -706.518231713520 -0.000000080528 -706.518231730325 -0.000000016805 -706.518231732615 -0.000000002290 -706.518231732622 -0.000000000007 -706.518231732666 -0.000000000045 -706.518231733 17 7.038966777667e+02 -3.574036776444e+03 1.201755349090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13412203e-01 -8.00000065e-01 1.38765311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020436398 0.021956949 -0.066148785 -0.023182677 -0.016808802 0.008346779 0.068669471 0.000669214 -0.012971559 0.007705930 -0.001079130 -0.008100238 0.000474539 -0.004686441 0.002011543 -0.000792624 0.001587605 -0.001180715 -0.007322109 0.001087245 -0.000009452 0.001092938 0.002398518 -0.000224505 0.005186837 0.009469847 0.000099561 -0.004279077 0.000852179 0.000658048 -0.006099736 -0.015209925 0.066852023 0.011426298 -0.010367770 -0.003914275 -0.012589495 -0.002889466 0.002342874 -0.000249502 0.019140566 -0.002054590 -0.041006166 0.003653872 0.007368927 -0.001632495 -0.005451177 -0.000588542 0.001284498 0.002588379 -0.000128879 -0.004431823 0.003493183 0.001014998 -0.004393075 -0.002890790 0.000578918 0.001773213 0.000205955 -0.002587730 0.001036440 0.001170566 -0.000454862 -0.000108798 -0.003720424 -0.001614398 -0.001759326 -0.001306265 0.004417203 -0.001369742 0.003711885 -0.000242931 -0.005759471 0.000501578 0.001046527 -0.000279062 -0.005416000 -0.005230084 -0.006122744 -0.007442859 0.011765357 0.002291359 0.004781508 -0.001051211 0.068669471 0.015122551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.536378960997 -706.536422484106 -0.000043523109 -706.536422583897 -0.000000099791 -706.536517864913 -0.000095281016 -706.536517548917 0.000000315996 -706.536518049712 -0.000000500794 -706.536518077913 -0.000000028201 -706.536518102182 -0.000000024269 -706.536518103205 -0.000000001023 -706.536518103334 -0.000000000129 -706.536518103309 0.000000000025 -706.536518103331 -0.000000000021 -706.536518103 12 7.031571998875e+02 -3.511786518224e+03 1.171070789511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835928 -18.787598 -18.731578 -14.031045 -10.062281 -10.002126 -9.964742 -9.923304 -9.923008 -9.919208 -9.914909 -9.907769 -9.903816 -9.897650 -9.881456 -1.039712 -0.960474 -0.945882 -0.851034 -0.787510 -0.721343 -0.704168 -0.687620 -0.633390 -0.619148 -0.588285 -0.558105 -0.543627 -0.520571 -0.494356 -0.457625 -0.450851 -0.430843 -0.427164 -0.412197 -0.406417 -0.388404 -0.383761 -0.379077 -0.366549 -0.363410 -0.362300 -0.352711 -0.346950 -0.334246 -0.327547 -0.308996 -0.304543 -0.300552 -0.297074 -0.255934 -0.226715 -0.222234 -0.217896 -0.201359 -0.070559 -0.065923 -0.040655 0.003931 0.015034 0.073032 0.088104 0.091581 0.093754 0.095246 0.113158 0.123061 0.132379 0.140968 0.145040 0.153772 0.162045 0.168159 0.173271 0.178212 0.180488 0.183815 0.190963 0.209560 0.212119 0.224111 0.240787 0.245933 0.250703 0.254095 0.263246 0.267843 0.279871 0.286951 0.302774 0.304966 0.311957 0.315906 0.334504 0.343734 0.363460 0.366254 0.375239 0.376985 0.383594 0.391215 0.400156 0.405812 0.414833 0.422340 0.442376 0.453485 0.458680 0.464705 0.476460 0.488205 0.490688 0.500299 0.523909 0.563356 0.565901 0.580793 0.586505 0.592454 0.629938 0.636461 0.651705 0.686302 0.710641 0.720131 0.745363 0.760527 0.781678 0.791186 0.807147 0.811898 0.840684 0.856894 0.882913 0.891625 0.911701 0.919322 0.939357 0.967394 0.979364 1.011219 1.031134 1.040698 1.060888 1.072447 1.085016 1.099847 1.118946 1.121726 1.158694 1.194756 1.226692 1.258819 1.285649 1.310073 1.336584 1.423572 1.445692 1.560981 1.656405 1.714024 22.294043 22.368396 22.514978 22.560136 22.573795 22.597951 22.635802 22.647214 22.683638 22.713258 22.794835 31.487444 41.420497 41.506808 41.571435 29.116452 29.116977 29.117512 22.045151 15.957643 15.956550 15.956970 15.955494 15.956384 15.953395 15.954454 15.954707 15.953799 15.955993 15.955576 2.510789 2.851196 2.416114 2.138742 1.494040 1.578967 1.566711 1.649536 1.540096 1.473659 1.769673 1.685131 1.478037 1.565795 1.471907 1.527375 1.182990 2.159382 1.515960 1.447152 1.459864 1.451136 1.474684 1.049232 1.277753 1.721912 1.573323 1.237259 1.812046 1.396115 1.491339 1.481376 1.230526 1.811784 1.897271 2.463231 1.272757 1.889577 1.322203 2.334900 2.284892 1.698330 1.389276 1.915033 1.621024 1.533695 1.383906 1.602000 1.141394 1.245548 1.169558 1.746462 1.816432 1.598875 1.260611 1.227077 1.074467 1.329578 1.019878 1.173606 1.264641 1.224896 1.507625 2.275141 1.286434 1.063685 1.350998 1.273985 1.358518 1.636447 1.295843 1.574491 1.384610 1.502561 1.625050 1.745032 1.589791 1.520637 1.866664 1.635897 1.690625 1.708538 2.393629 1.844187 1.945153 1.767525 2.269511 1.989101 1.991391 2.014409 2.072575 2.089976 3.125627 1.852098 1.717415 1.809222 2.491967 2.527472 1.915715 2.330151 2.458592 2.408986 2.387044 2.650044 3.325523 2.853780 2.274926 2.424821 1.990785 2.400035 2.703434 2.525014 2.272045 2.554612 2.561169 2.834398 2.591099 2.811133 2.969168 3.030163 2.994221 2.945209 2.815412 3.071736 2.853358 2.875378 2.987985 2.822941 2.582968 2.622807 2.665424 2.899959 2.633584 2.768206 2.664969 2.897643 2.679448 2.800004 2.943101 2.714739 2.708207 3.683629 2.932624 4.790242 5.159566 5.196860 57.411403 57.406800 57.411554 57.387611 57.407899 57.405984 57.392042 57.393013 57.392534 57.395679 57.384133 80.074178 105.854180 105.843172 105.843988 7.031571998875D+02 PT6190.200S Sat Oct 7 16:51:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.210855 -0.439087 -0.196756 -0.357412 0.320122 0.195699 0.491817 -0.600089 -0.374423 -0.423645 0.097680 -0.878061 -0.825460 -0.464236 0.212538 0.248941 0.251167 0.241507 0.227953 0.250782 0.273675 0.228205 0.235784 0.227679 0.323143 0.263716 0.292936 0.386682 0.00000 -10.00213 -9.96474 -9.92330 -9.92301 -9.91921 -9.91491 -9.90777 -9.90382 -9.89765 -9.88146 -1.03971 -0.96047 -0.94588 -0.85103 -0.78751 -0.72134 -0.70417 -0.68762 -0.63339 -0.61915 -0.58828 -0.55810 -0.54363 -0.52057 -0.49436 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85920 0.96999 0.87391 1.28029 1.03624 1.06070 0.42272 0.38832 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0.62958 0.78826 0.97660 0.90996 0.03515 0.21841 0.10543 1.17469 0.81395 0.81124 0.24408 0.85949 0.71776 0.84192 0.07585 0.17322 0.10710 0.51640 0.24735 0.51649 0.24391 0.51614 0.24915 0.51308 0.27639 0.50364 0.22926 0.50705 0.26223 0.50922 0.26134 0.50643 0.25662 0.51045 0.26441 0.48478 0.15118 0.50166 0.21719 0.50119 0.21976 0.46870 0.13767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.278192 -0.448002 -0.216664 -0.407021 0.331930 0.158493 0.471022 -0.571905 -0.373995 -0.432072 0.152258 -0.797232 -0.808976 -0.388642 0.180710 0.236248 0.239596 0.234710 0.210528 0.267093 0.230724 0.229443 0.236950 0.225134 0.364037 0.281145 0.279053 0.393628 0.00000 -1.01641844e+00 -7.04906282e-02 1.52917015e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5835 -0.1792 3.8868 4.6705 -90.7779 -85.8732 -84.0310 0.4012 5.6130 4.8440 -3.8839 1.0208 2.8630 0.4012 5.6130 4.8440 -142.0623 11.5563 12.6315 1.8021 -20.3435 -2.4316 21.5496 12.5921 -13.3535 -6.9095 -5089.1846 -461.6996 -842.9454 -386.3629 -361.5111 -286.5914 -207.9512 -81.1455 -173.5076 -823.6980 -802.0887 -221.7131 -54.3235 -84.7752 -63.2781 0 -706.5365181 3.708E-9 3.991E-5 -2.8875567,0.758952,2.1286047,0.2983004,4.1731276,3.6014122 C01 [X(C11H13N1O3)] -1.0164184 -0.0704906 1.5291702 @ 0.000045290 0.000004451 -0.000106396 -0.000050757 -0.000000352 0.000092365 -0.000062785 -0.000015618 0.000035407 -0.000143046 -0.000063328 0.000029971 0.000013951 0.000023594 0.000018455 0.000016409 -0.000038016 -0.000060661 -0.000005942 -0.000014680 -0.000010814 -0.000007105 -0.000001606 0.000025764 -0.000003544 0.000001656 0.000002568 0.000016280 0.000031690 -0.000008134 -0.000040715 0.000003256 0.000129049 0.000003977 -0.000012064 0.000002079 0.000003710 0.000004836 0.000012452 0.000061484 0.000012141 -0.000069567 0.000145528 0.000010595 -0.000119956 -0.000000330 0.000001711 -0.000000071 -0.000007527 0.000001662 0.000007908 0.000001186 -0.000005839 0.000001994 -0.000003329 0.000002936 -0.000002247 -0.000006999 0.000002036 -0.000003392 -0.000002111 0.000013880 -0.000002542 -0.000003364 0.000018060 -0.000002408 -0.000004496 -0.000007372 -0.000018658 0.000005719 -0.000007806 0.000012210 0.000046276 0.000044663 0.000015815 -0.000012759 -0.000005933 0.000010299 -0.000000821 0.000003709 0.000013041 -0.000004177 -0.000008260 -0.000004531 194.12259999999992 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000179531 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22839.inp" -scrdir="/scratch/" chk=000179531-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 000179531 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000052 0.170156 0.032783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.863829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.0219978875 176 412 176 55 55 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843132 0.000000 5.182703 2.326071 0.000000 2.310935 2.629498 3.673485 0.000000 3.037074 6.073111 7.339343 3.702352 0.000000 2.458541 4.782439 6.121288 2.448669 1.430530 0.000000 5.195827 6.928491 8.686621 5.113121 2.490402 2.861639 0.000000 4.417793 6.994221 8.502483 4.842121 1.416167 2.440795 1.418023 0.000000 3.643712 4.658968 6.351953 2.907122 2.460717 1.420353 2.450042 2.792704 0.000000 4.861265 5.839175 7.685443 4.289457 2.854788 2.466734 1.416592 2.429920 1.408882 0.000000 1.274384 4.013798 4.893143 1.388848 2.556059 1.505360 4.366421 3.834294 2.528693 3.834092 0.000000 2.921032 6.761478 7.659506 4.279408 1.518028 2.586464 3.861503 2.533388 3.873438 4.371946 3.024491 0.000000 6.690631 8.244705 10.112604 6.593876 3.874067 4.379477 1.518090 2.553581 3.848314 2.556840 5.884429 5.081814 0.000000 2.766736 2.426537 2.457451 1.460390 4.969999 3.812357 6.556412 6.207757 4.326634 5.723159 2.467146 5.261887 8.045677 0.000000 4.268406 1.405808 1.246357 2.488823 6.171415 4.926182 7.447219 7.292442 5.126307 6.454162 3.785971 6.603101 8.868977 1.516534 0.000000 5.121543 7.992865 9.439952 5.797087 2.163642 3.431284 2.171411 1.097682 3.890385 3.423202 4.715045 2.703341 2.745760 7.112580 8.247374 0.000000 3.885287 3.941441 5.684147 2.634772 3.453794 2.181199 3.436388 3.888628 1.096689 2.164880 2.727989 4.762244 4.720145 3.916559 4.493703 4.986233 0.000000 5.779848 6.110028 8.081318 4.948071 3.950873 3.455378 2.180356 3.429068 2.174146 1.096278 4.702148 5.467994 2.770010 6.332429 6.876998 4.335622 2.487648 0.000000 4.008509 7.750767 8.711822 5.331857 2.168352 3.486532 4.029238 2.612165 4.627259 4.846842 4.106866 1.103674 4.991365 6.338626 7.651325 2.314057 5.607981 5.921587 0.000000 2.569245 7.021276 7.660868 4.424516 2.171528 2.948860 4.482303 3.228665 4.261107 4.881127 3.071933 1.103303 5.721613 5.231114 6.679518 3.412592 5.041697 5.953484 1.798999 0.000000 2.768497 6.314667 7.086872 3.974909 2.184347 2.872856 4.560369 3.319031 4.226483 4.909937 2.914682 1.104889 5.827019 4.798573 6.089666 3.548189 4.994561 5.990326 1.793001 1.759277 0.000000 7.016939 9.103448 10.855742 7.250761 4.140247 4.894917 2.180744 2.751489 4.581983 3.403004 6.376539 5.128516 1.104514 8.675596 9.619501 2.563018 5.515675 3.717980 4.856800 5.681722 5.991974 0.000000 7.220694 8.443099 10.404161 6.966805 4.327765 4.873703 2.175572 3.029011 4.380240 3.141132 6.356407 5.452494 1.107517 8.423149 9.159147 3.085347 5.236970 3.302275 5.271699 6.242244 6.061817 1.779619 0.000000 7.249119 8.430728 10.366342 6.970036 4.651044 4.904631 2.180198 3.446999 4.093568 2.697770 6.377862 5.964815 1.103791 8.410959 9.134806 3.773961 4.778817 2.477083 5.975483 6.520339 6.715282 1.787725 1.781960 0.000000 3.234683 2.165400 3.839353 1.021176 3.923062 2.625170 4.888201 4.849661 2.652584 3.928512 2.113064 4.739250 6.288922 2.140096 2.593122 5.853851 2.232705 4.445386 5.714729 5.062866 4.462140 7.067557 6.568133 6.592588 0.000000 2.760552 3.181278 2.752450 2.124832 5.320676 4.165319 6.924998 6.574042 4.668368 6.072943 2.774113 5.571744 8.420670 1.107478 2.138362 7.476585 4.205873 6.661177 6.672714 5.327688 5.243537 8.982084 8.920578 8.731236 2.909407 0.000000 2.742423 3.154730 2.767644 2.128809 5.123800 4.196938 6.998656 6.449001 4.975458 6.343254 2.780819 5.108491 8.498085 1.108923 2.136417 7.243548 4.753731 7.062277 6.143003 5.067801 4.462363 9.063048 8.818248 8.981531 2.864144 1.756290 0.000000 5.819017 0.994631 2.414170 3.623813 7.026265 5.739421 7.752586 7.895917 5.517581 6.620284 5.008404 7.730795 9.008223 3.292072 1.977880 8.897004 4.741524 6.783464 8.704342 8.010358 7.256013 9.911700 9.156876 9.138075 3.117219 3.964814 3.939153 0.000000 C11H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,12,10,9,8,14,7,5,6,15,11,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1OO1NC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s7s9;s1s4s6;s5;s7;s4;s2s3s14;s8;s9;s10;s12;s12;s12;s13;s13;s13;s4;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2274756 0.2690435 0.2282773 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= 6786 NPrTT= 34807 LenC2= 6064 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.174703390407 -705.970302579538 0.204400810870 -706.376769847149 -0.406467267612 -706.307701027010 0.069068820139 -706.500374910852 -0.192673883842 -706.535370732965 -0.034995822112 -706.536146563095 -0.000775830130 -706.536384826171 -0.000238263076 -706.536414926840 -0.000030100668 -706.536419481420 -0.000004554580 -706.536513378374 -0.000093896954 -706.536513248783 0.000000129591 -706.536513529700 -0.000000280917 -706.536513562287 -0.000000032587 -706.536513593404 -0.000000031117 -706.536513594389 -0.000000000986 -706.536513594462 -0.000000000073 -706.536513594463 0.000000000000 -706.536513594471 -0.000000000008 -706.536513594 19 7.031571710297e+02 -3.511786572723e+03 1.171070890212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.19D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.17D+02 2.51D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 3.39D-01 1.29D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 2.60D-04 1.97D-03. 57 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 3.03D-08 2.12D-05. 8 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 3.93D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.08D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.149 -10.784 144.716 8.507 3.139 76.825 315.952 -24.950 293.052 24.660 3.267 126.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1277.700S Sat Oct 7 16:57:39 2017 -18.83593 -18.78760 -18.73158 -14.03104 -10.06228 -10.00213 -9.96474 -9.92330 -9.92301 -9.91921 -9.91491 -9.90777 -9.90381 -9.89765 -9.88146 -1.03971 -0.96048 -0.94588 -0.85103 -0.78751 -0.72134 -0.70417 -0.68762 -0.63339 -0.61915 -0.58829 -0.55810 -0.54363 -0.52057 -0.49435 -0.45762 -0.45085 -0.43084 -0.42716 -0.41220 -0.40642 -0.38840 -0.38376 -0.37908 -0.36655 -0.36341 -0.36230 -0.35271 -0.34695 -0.33425 -0.32754 -0.30899 -0.30454 -0.30055 -0.29707 -0.25593 -0.22671 -0.22223 -0.21789 -0.20136 -0.07056 -0.06592 -0.04065 0.00393 0.01503 0.07304 0.08811 0.09159 0.09376 0.09525 0.11316 0.12307 0.13238 0.14097 0.14504 0.15377 0.16204 0.16817 0.17328 0.17822 0.18049 0.18381 0.19097 0.20957 0.21213 0.22412 0.24080 0.24594 0.25072 0.25409 0.26325 0.26786 0.27991 0.28696 0.30280 0.30501 0.31198 0.31592 0.33450 0.34375 0.36347 0.36626 0.37523 0.37700 0.38360 0.39119 0.40014 0.40581 0.41486 0.42232 0.44238 0.45352 0.45868 0.46468 0.47645 0.48822 0.49072 0.50029 0.52395 0.56336 0.56591 0.58079 0.58652 0.59246 0.62994 0.63648 0.65170 0.68630 0.71068 0.72012 0.74534 0.76050 0.78166 0.79119 0.80714 0.81189 0.84067 0.85689 0.88292 0.89162 0.91172 0.91933 0.93935 0.96739 0.97935 1.01123 1.03114 1.04070 1.06090 1.07244 1.08501 1.09984 1.11894 1.12172 1.15871 1.19480 1.22671 1.25883 1.28569 1.31008 1.33660 1.42357 1.44568 1.56100 1.65641 1.71405 22.29404 22.36840 22.51498 22.56014 22.57380 22.59795 22.63580 22.64721 22.68364 22.71326 22.79484 31.48745 41.42050 41.50680 41.57144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.278234 -0.448024 -0.216692 -0.407065 0.331970 0.158481 0.471024 -0.571896 -0.374008 -0.432149 0.152299 -0.797217 -0.808971 -0.388585 0.180785 0.236272 0.239609 0.234730 0.210531 0.267082 0.230720 0.229442 0.236950 0.225136 0.364041 0.281130 0.279013 0.393624 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 15 O O O N C C C C C C C C C C C -0.278234 -0.054400 -0.216692 -0.043024 0.331970 0.158481 0.471024 -0.335624 -0.134399 -0.197418 0.152299 -0.088883 -0.117442 0.171558 0.180785 0.00000 7.47038302e-01 -1.53988205e+00 6.68523044e-01 1.91149065e+02 -1.07844928e+01 1.44715666e+02 8.50666130e+00 3.13851418e+00 7.68253444e+01 -15.0549 -4.9246 -0.0006 0.0005 0.0008 7.1404 9.4473 19.2972 40.3862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7598 19.0072 40.3793 55.0139 66.0848 92.6700 119.0172 154.3827 198.5265 211.2633 230.7181 276.9416 293.2204 303.8411 383.1254 431.8434 453.3411 492.3924 516.9657 537.7229 543.8747 575.4132 593.2253 600.1163 652.5187 695.4884 721.3647 761.6369 785.7041 832.6264 863.9620 895.6114 933.2237 961.8915 978.1994 986.5766 1025.2583 1043.6679 1050.3658 1054.6593 1079.1495 1136.5032 1168.5148 1182.1585 1208.7657 1245.9486 1253.2915 1293.4178 1303.7904 1330.4170 1369.1855 1395.3485 1399.2228 1406.9828 1453.3827 1456.8025 1464.5315 1467.5253 1473.6356 1474.4999 1500.1992 1562.9123 1592.2787 1620.4164 1683.5897 2976.0665 2984.9839 2991.3989 3023.5802 3057.3395 3076.5214 3086.9244 3093.6297 3116.3701 3117.1819 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